diff --git a/.gitattributes b/.gitattributes index dd634c7a2a7b9b96f6f05317038913138c85968f..4d16ac66080873201ec93835848bf0fd24aa2cdd 100644 --- a/.gitattributes +++ b/.gitattributes @@ -54,3 +54,4 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text *.jpeg filter=lfs diff=lfs merge=lfs -text *.webp filter=lfs diff=lfs merge=lfs -text 4AA-huge/val/LIGY-traj.chk-sim.pickle.gz.old filter=lfs diff=lfs merge=lfs -text +4AA-large/val/SEKQ-traj.chk-sim.pickle.gz.old filter=lfs diff=lfs merge=lfs -text diff --git a/4AA-large/README.md b/4AA-large/README.md new file mode 100644 index 0000000000000000000000000000000000000000..5f9620506237417567309a6a83a50daa62f64be7 --- /dev/null +++ b/4AA-large/README.md @@ -0,0 +1,55 @@ +# 4AA-large "Four Amino Acid" data set, tetrapeptides + +The difference to the 4AA data set is the much longer simulation time. +This folder contains a data set of all-atom molecular dynamics trajectories for +2333 tetrapeptides, i.e. small proteins composed of four amino acids. +The data set is split into 1500 tetra-peptides in the train set, 400 in validation, and 433 in test. +Each peptide in the train set is simulated for 50ns using classical molecular dynamics and the +water is simulated using an implicit water model. Each other peptide is simulated for 500ns. + +For each trajectory two files are available: + +* `protein-state0.pdb`: contains the topology and initial 3D XYZ coordinates. +* `protein-arrays.npz`: contains trajectory information. + +## NPZ Information + +Each NPZ file contains detailed information for a subset of simulation steps. +There are T such frames and each NPZ file contains the following arrays: + +* 'step': `(T,)` array, Md step number. +* 'energies': `(T,2)` array, each row containing [potential, kinetic] energies + in kJ/mol. +* 'positions': `(T,num_atoms,3)` array, positions in nm. +* 'velocities': `(T,num_atoms,3)` array, velocities in nm/ps. +* 'forces': `(T,num_atoms,3)` array, forces in kJ/(mol nm). + + +## Dataset construction + +The dataset was constructed in the following way: + +1. For all included PDB files, perform a molecular + dynamics simulation: + + a.) Use OpenMM with the AMBER14 force field and implicit water (`preset=amber14-implicit`).` + + b.) Perform an energy minimization (relaxation) from the initial PDB + configuration. + + c.) Use a Langevin integrator at temperature T=310K, friction=0.3/ps, + timestep=0.5fs for 2e6 steps to equilibriate ("burn-in phase"). + + d.) Use a Langevin integrator at temperature T=310K, friction=0.3/ps, + timestep=0.5fs for 1e8/1e9 steps to sample a trajectory ("sample phase"). + +2. Save trajectory information every 10,000 steps (5ps) to an `arrays.npz` + file. + + +## Credit and Authors + +This dataset was created in September 2022 as part of the Molecular Simulation +initiative. + + diff --git a/4AA-large/test/AAAY-traj-arrays.npz b/4AA-large/test/AAAY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..471a04ad2c52c11b0ef9d318b2ebf93444de347e --- /dev/null +++ b/4AA-large/test/AAAY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b231d58f5ca9487bef5c7eec174822d1caf3f6e09ad8bbd192cf721898658c06 +size 90730841 diff --git a/4AA-large/test/AAAY-traj-state0.pdb b/4AA-large/test/AAAY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c1fef5b32f1b16dc21513c1eab4f121c3942ea6e --- /dev/null +++ b/4AA-large/test/AAAY-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-08-29 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.311 0.837 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.645 1.448 -0.990 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 29 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 30 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 32 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 33 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 34 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 35 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 36 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 37 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 38 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 39 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 40 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 41 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 42 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 43 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 44 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 45 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 46 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 47 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 48 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 49 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 50 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 51 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 52 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT TYR A 4 15.661 9.063 0.075 1.00 0.00 O +TER 55 TYR A 4 +END diff --git a/4AA-large/test/AACE-traj-arrays.npz b/4AA-large/test/AACE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e30f05140449002a43e7b3a8cc37f295e6073fa9 --- /dev/null +++ b/4AA-large/test/AACE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ca33564f8df31538495f7e6f8a77d8153fbd89d71fcc301fb14124e5e73ef548 +size 822669285 diff --git a/4AA-large/test/AACE-traj-state0.pdb b/4AA-large/test/AACE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..476a22c36f3a5cee50d38ef90f8de90051855629 --- /dev/null +++ b/4AA-large/test/AACE-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-08-30 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.492 1.313 0.836 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.645 1.451 -0.989 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 29 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 31 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 32 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 33 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 34 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 35 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 36 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 37 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 38 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 39 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 40 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 41 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 42 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 43 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 44 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 45 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 46 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 47 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 48 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 49 OXT GLU A 4 15.665 9.052 0.060 1.00 0.00 O +TER 50 GLU A 4 +END diff --git a/4AA-large/test/AAEW-traj-arrays.npz b/4AA-large/test/AAEW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a69c69e16648d26be35a65c01ffd6d9a9ecca836 --- /dev/null +++ b/4AA-large/test/AAEW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:382bfe31201f3567f420b6f1762630b90b56dee34ab044c259b3810c4a0b0754 +size 1037739342 diff --git a/4AA-large/test/AAEW-traj-state0.pdb b/4AA-large/test/AAEW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..58c3bbe3e723d3683d5c161916fe52752fb83b71 --- /dev/null +++ b/4AA-large/test/AAEW-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-08-30 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.504 1.310 0.847 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.632 1.450 -0.980 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 29 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 31 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 32 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 33 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 34 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 35 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 36 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 46 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 47 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 48 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 49 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 50 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 51 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 52 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 53 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 54 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 55 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 56 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 57 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 58 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 59 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 60 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT TRP A 4 15.656 9.066 0.025 1.00 0.00 O +TER 63 TRP A 4 +END diff --git a/4AA-large/test/AAGE-traj-arrays.npz b/4AA-large/test/AAGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fa499675ba56679ddbb64b7aa8ecb14730273f36 --- /dev/null +++ b/4AA-large/test/AAGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:62a79816b80fced349699233d8aa6ee2708d746e98545b37592c379acb40f89d +size 756559270 diff --git a/4AA-large/test/AAGE-traj-state0.pdb b/4AA-large/test/AAGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b3c23e27198d43982509d01e8878d38c63c8128 --- /dev/null +++ b/4AA-large/test/AAGE-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-08-30 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.495 1.308 0.837 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.645 1.451 -0.989 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 28 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 29 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 30 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 31 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 32 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 33 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 34 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 35 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 36 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 37 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 38 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 39 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 40 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 41 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 42 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 43 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 44 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 45 OXT GLU A 4 15.693 8.981 0.068 1.00 0.00 O +TER 46 GLU A 4 +END diff --git a/4AA-large/test/AASK-traj-state0.pdb b/4AA-large/test/AASK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..861b84e2bc8d3d8f81dc6a3ff42ec4d9b93bb64c --- /dev/null +++ b/4AA-large/test/AASK-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.493 1.316 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.639 1.454 -0.986 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 29 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 31 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 32 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 33 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 34 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 35 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 36 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 37 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 38 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 39 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 40 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 41 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 42 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 43 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 44 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 45 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 46 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 47 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 48 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 49 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 50 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 51 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 52 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 53 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 54 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT LYS A 4 15.665 9.050 0.059 1.00 0.00 O +TER 57 LYS A 4 +END diff --git a/4AA-large/test/ACAK-traj-arrays.npz b/4AA-large/test/ACAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d2137a2e2f58f7e689e50d301c826907188fb6ff --- /dev/null +++ b/4AA-large/test/ACAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:34ff5d2c6d31a075f8c23eb173d313ea85c5c347cb0cd2473e8546c135dc93db +size 939593417 diff --git a/4AA-large/test/ACAK-traj-state0.pdb b/4AA-large/test/ACAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ed5130805993385820019af4b905a5afa9a198e5 --- /dev/null +++ b/4AA-large/test/ACAK-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.640 1.451 -0.986 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.493 1.311 0.836 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 21 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 22 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 33 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 34 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 35 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 36 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 37 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 38 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 39 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 40 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 41 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 42 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 43 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 44 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 45 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 46 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 47 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 48 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 49 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 50 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 51 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 52 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 53 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 54 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT LYS A 4 15.665 9.049 0.063 1.00 0.00 O +TER 57 LYS A 4 +END diff --git a/4AA-large/test/ACKY-traj-arrays.npz b/4AA-large/test/ACKY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..61f3823bea7ed0570f86f8eb97e950df1444a8f8 --- /dev/null +++ b/4AA-large/test/ACKY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a059d8736388215ca250556a88583b141687d4c3dbbf70421ec7b92dd5ba7d39 +size 1123810154 diff --git a/4AA-large/test/ACKY-traj-state0.pdb b/4AA-large/test/ACKY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9c67ac6988c8260369edbafb9e358affa013d381 --- /dev/null +++ b/4AA-large/test/ACKY-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.643 1.446 -0.987 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.495 1.311 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 21 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 22 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 32 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 33 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 34 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 35 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 36 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 37 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 38 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 39 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 40 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 41 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 42 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 43 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 44 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 54 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 55 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 56 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 57 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 58 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 59 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 60 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 61 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 62 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 63 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 64 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 65 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT TYR A 4 15.662 9.066 0.052 1.00 0.00 O +TER 68 TYR A 4 +END diff --git a/4AA-large/test/ADAS-traj-arrays.npz b/4AA-large/test/ADAS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f1399c749629bbc9d3de5da0012929a0a2526409 --- /dev/null +++ b/4AA-large/test/ADAS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bc4b7d57e19cb09116ad7532ef471d585df1470deb5125c4138c727d82204cca +size 774840073 diff --git a/4AA-large/test/ADAS-traj-state0.pdb b/4AA-large/test/ADAS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0005226befdb2e1dfeeeb303d5d2181f32963bfa --- /dev/null +++ b/4AA-large/test/ADAS-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.492 1.313 0.836 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.647 1.445 -0.990 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 21 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 22 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 23 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 34 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 35 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 36 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 37 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 38 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 39 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 40 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 41 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 42 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 43 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 44 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 45 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 46 OXT SER A 4 15.666 9.046 0.051 1.00 0.00 O +TER 47 SER A 4 +END diff --git a/4AA-large/test/ADLL-traj-arrays.npz b/4AA-large/test/ADLL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a0b200a9ba3d5a342bc2792439dca453e03d2c7f --- /dev/null +++ b/4AA-large/test/ADLL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b0e289a950407d2eea56dbee699c3a31179ed6f80ba47e63f4fd52b66963dbfb +size 1057381443 diff --git a/4AA-large/test/ADLL-traj-state0.pdb b/4AA-large/test/ADLL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..07ead4f74cf9d8b390a14964cd848af613b43ac7 --- /dev/null +++ b/4AA-large/test/ADLL-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.643 1.455 -0.989 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.494 1.309 0.837 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 21 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 22 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 23 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 54 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 55 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 56 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 57 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 58 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 59 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 60 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT LEU A 4 15.666 9.065 0.048 1.00 0.00 O +TER 64 LEU A 4 +END diff --git a/4AA-large/test/ADVF-traj-arrays.npz b/4AA-large/test/ADVF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b0bbe7e359e065038c8566ab1d29e6962b39bea0 --- /dev/null +++ b/4AA-large/test/ADVF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:96b1cd710a91f389986cea9e9ea34850fd966dfcb1e3465155ff426b851156d2 +size 1024213585 diff --git a/4AA-large/test/ADVF-traj-state0.pdb b/4AA-large/test/ADVF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6737d407b54bb87e2533a3f820bf2155802b701d --- /dev/null +++ b/4AA-large/test/ADVF-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.314 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.633 1.451 -0.982 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 21 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 22 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 23 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 49 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 50 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 51 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 52 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 53 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 54 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 55 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 56 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 57 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 58 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 59 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT PHE A 4 15.661 9.063 0.074 1.00 0.00 O +TER 62 PHE A 4 +END diff --git a/4AA-large/test/ADVK-traj-arrays.npz b/4AA-large/test/ADVK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..52fe510291d77a962ef054e3e536448b6a6b1dfe --- /dev/null +++ b/4AA-large/test/ADVK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e2ae688b1b46e7fb6e351fecde50a3695baec30378b3d98799819532419ce9fc +size 1055761207 diff --git a/4AA-large/test/ADVK-traj-state0.pdb b/4AA-large/test/ADVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b45de7148dbfdb5489a764d97e3d36aee82c2bc2 --- /dev/null +++ b/4AA-large/test/ADVK-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.497 1.305 0.839 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.639 1.450 -0.985 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 21 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 22 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 23 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 49 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 50 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 51 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 52 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 53 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 54 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 55 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 56 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 57 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 58 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 59 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 60 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 61 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT LYS A 4 15.665 9.051 0.058 1.00 0.00 O +TER 64 LYS A 4 +END diff --git a/4AA-large/test/AEIS-traj-arrays.npz b/4AA-large/test/AEIS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..48f2335493b30cc11a068f56043d7b5ceffdcc15 --- /dev/null +++ b/4AA-large/test/AEIS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a26440df376a48888c3c29d177986b9eee45c7a8f0b3de0a29de3b272faa6e7d +size 974554184 diff --git a/4AA-large/test/AEIS-traj-state0.pdb b/4AA-large/test/AEIS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..da341bc99234452ac0b66ac61e7a13d65dfc3c70 --- /dev/null +++ b/4AA-large/test/AEIS-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.490 1.319 0.835 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.640 1.448 -0.986 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 24 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 25 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 26 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 33 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 34 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 35 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 36 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 37 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 38 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 39 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 40 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 41 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 42 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 43 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 44 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 45 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 55 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 56 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT SER A 4 15.666 9.049 0.042 1.00 0.00 O +TER 59 SER A 4 +END diff --git a/4AA-large/test/AEME-traj-arrays.npz b/4AA-large/test/AEME-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..25703c99c74659d54d9b7b333ab3f24db498e54c --- /dev/null +++ b/4AA-large/test/AEME-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa5ad640b76bfcc1a4c78705fefae56d95183ddedfdde9492b6c62ec7da391da +size 1007898825 diff --git a/4AA-large/test/AEME-traj-state0.pdb b/4AA-large/test/AEME-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..58b40d60212ff1db43e39e6cde0abaf06b165a2b --- /dev/null +++ b/4AA-large/test/AEME-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.307 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.642 1.448 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 24 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 25 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 26 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 39 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 40 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 41 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 42 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 43 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 55 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 56 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 57 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 58 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT GLU A 4 15.666 9.052 0.048 1.00 0.00 O +TER 61 GLU A 4 +END diff --git a/4AA-large/test/AEVI-traj-arrays.npz b/4AA-large/test/AEVI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7cb2644f8bea2d36d6357f696289fbde699a1bcf --- /dev/null +++ b/4AA-large/test/AEVI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:84d396bb0a9aa6bc74debae47f738db95539ad15d1cedb69e289d49c9ef6dd30 +size 1057902640 diff --git a/4AA-large/test/AEVI-traj-state0.pdb b/4AA-large/test/AEVI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fdf7cf4ad8cc8e8cf85279e4c4e2343aa15a2cb1 --- /dev/null +++ b/4AA-large/test/AEVI-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.477 1.310 0.820 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.661 1.447 -1.000 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 24 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 25 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 26 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 35 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 36 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 37 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 38 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 41 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 49 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 50 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 51 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 52 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 53 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 54 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 55 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 56 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 57 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 58 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 59 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 60 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 61 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ILE A 4 15.666 9.052 0.064 1.00 0.00 O +TER 64 ILE A 4 +END diff --git a/4AA-large/test/AFIA-traj-arrays.npz b/4AA-large/test/AFIA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a449c69031d6035f9998ba7219b5fe9e0241aa64 --- /dev/null +++ b/4AA-large/test/AFIA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:735c3492cfe18eee3e80f91adeb4d11dddefaf40a1846cf1500544617d8f8c23 +size 1041267379 diff --git a/4AA-large/test/AFIA-traj-state0.pdb b/4AA-large/test/AFIA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb9483e9ba6c14b7d9f30318781d6186c126e8c3 --- /dev/null +++ b/4AA-large/test/AFIA-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.310 0.839 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.642 1.448 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 22 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 23 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 24 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 25 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 26 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 27 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 28 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 29 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 30 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 31 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 38 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 39 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 40 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 41 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 42 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 43 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 44 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 45 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 46 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 47 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 48 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 49 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 50 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 59 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT ALA A 4 15.666 9.034 0.012 1.00 0.00 O +TER 63 ALA A 4 +END diff --git a/4AA-large/test/AFPN-traj-arrays.npz b/4AA-large/test/AFPN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7155ff5b33bfeca6fbd139836c4307c0780101f2 --- /dev/null +++ b/4AA-large/test/AFPN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bab64ec1731294125f077d144291974c0d653efa104347f2bb36496786728c96 +size 1025001082 diff --git a/4AA-large/test/AFPN-traj-state0.pdb b/4AA-large/test/AFPN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..113359d97f612d2d1c48952444bfb14740952cf3 --- /dev/null +++ b/4AA-large/test/AFPN-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.644 1.447 -0.988 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.499 1.305 0.840 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 22 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 23 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 24 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 25 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 26 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 27 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 28 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 29 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 30 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 31 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 35 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 36 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 37 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 38 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 39 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 40 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 41 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 42 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 43 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 44 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 45 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 46 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 47 N ASN A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 48 H ASN A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 49 CA ASN A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 50 HA ASN A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 51 CB ASN A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 52 HB2 ASN A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 53 HB3 ASN A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 54 CG ASN A 4 8.372 10.775 -3.825 1.00 0.00 C +ATOM 55 OD1 ASN A 4 9.284 11.104 -4.581 1.00 0.00 O +ATOM 56 ND2 ASN A 4 7.108 11.166 -4.002 1.00 0.00 N +ATOM 57 HD21 ASN A 4 6.870 11.759 -4.784 1.00 0.00 H +ATOM 58 HD22 ASN A 4 6.395 10.868 -3.351 1.00 0.00 H +ATOM 59 C ASN A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 60 O ASN A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 61 OXT ASN A 4 10.723 11.504 -3.523 1.00 0.00 O +TER 62 ASN A 4 +END diff --git a/4AA-large/test/AGAK-traj-arrays.npz b/4AA-large/test/AGAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a58a22851c30e6aea5cbd91d0f667b73b2439d06 --- /dev/null +++ b/4AA-large/test/AGAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8d640288f394072d242522515d4c0399f065eed97b4d851d04f5a5febdb55138 +size 872550397 diff --git a/4AA-large/test/AGAK-traj-state0.pdb b/4AA-large/test/AGAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b61f7c4b77d9b547bf55168c0162d5ec98942589 --- /dev/null +++ b/4AA-large/test/AGAK-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.649 1.450 -0.992 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.491 1.309 0.834 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 18 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 19 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 20 N ALA A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 21 H ALA A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 22 CA ALA A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 23 HA ALA A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 24 CB ALA A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 28 C ALA A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 29 O ALA A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 30 N LYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 31 H LYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 32 CA LYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 33 HA LYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 34 CB LYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 35 HB2 LYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 36 HB3 LYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 37 CG LYS A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 38 HG2 LYS A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 39 HG3 LYS A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 40 CD LYS A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 41 HD2 LYS A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 42 HD3 LYS A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 43 CE LYS A 4 17.947 6.424 -2.389 1.00 0.00 C +ATOM 44 HE2 LYS A 4 18.283 7.461 -2.380 1.00 0.00 H +ATOM 45 HE3 LYS A 4 18.302 5.920 -1.491 1.00 0.00 H +ATOM 46 NZ LYS A 4 18.484 5.745 -3.577 1.00 0.00 N +ATOM 47 HZ1 LYS A 4 18.156 6.212 -4.410 1.00 0.00 H +ATOM 48 HZ2 LYS A 4 19.494 5.771 -3.552 1.00 0.00 H +ATOM 49 HZ3 LYS A 4 18.173 4.784 -3.585 1.00 0.00 H +ATOM 50 C LYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 51 O LYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 52 OXT LYS A 4 15.601 9.146 0.063 1.00 0.00 O +TER 53 LYS A 4 +END diff --git a/4AA-large/test/AHSH-traj-arrays.npz b/4AA-large/test/AHSH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6a0e1bcebec94f7dd00d21ed6e96f8683f4fd88d --- /dev/null +++ b/4AA-large/test/AHSH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7aa6546011c522f921e327e9fb2b88a17a4a1dce6b71d3ec3486113aceea2640 +size 972616060 diff --git a/4AA-large/test/AHSH-traj-state0.pdb b/4AA-large/test/AHSH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f4a5e3cf6e133cdb47817a7afb7c6cdb790d7d65 --- /dev/null +++ b/4AA-large/test/AHSH-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.493 1.312 0.837 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.644 1.445 -0.988 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 22 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 23 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 24 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 25 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 26 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 27 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 28 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 38 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 39 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 49 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 50 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 51 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 52 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 53 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 54 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 55 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 56 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT HIS A 4 15.662 9.061 0.080 1.00 0.00 O +TER 59 HIS A 4 +END diff --git a/4AA-large/test/AIAV-traj-state0.pdb b/4AA-large/test/AIAV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1b4fb0921ff30218ddcad99d56e0a2549d680b3c --- /dev/null +++ b/4AA-large/test/AIAV-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.637 1.447 -0.984 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.497 1.310 0.840 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 18 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 19 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 20 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 21 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 22 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 23 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 24 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 25 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 26 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 27 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 28 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 29 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 30 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 39 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 49 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 50 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 51 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 52 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 55 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT VAL A 4 15.666 9.048 0.063 1.00 0.00 O +TER 59 VAL A 4 +END diff --git a/4AA-large/test/AKFR-traj-state0.pdb b/4AA-large/test/AKFR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d6cb5c3179070002a9ddd3b4ec12c010da04eec7 --- /dev/null +++ b/4AA-large/test/AKFR-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.645 1.439 -0.989 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.501 1.309 0.844 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 27 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 28 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 29 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 30 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 31 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 32 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 33 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 43 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 44 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 45 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 46 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 47 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 48 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 49 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 50 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 51 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 52 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 53 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 68 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 69 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 70 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 71 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 72 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 73 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 74 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 75 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 76 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 77 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT ARG A 4 15.667 9.053 0.026 1.00 0.00 O +TER 80 ARG A 4 +END diff --git a/4AA-large/test/AKSL-traj-arrays.npz b/4AA-large/test/AKSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..232af5e09483ff6827a94770c98dc892a8d8f81f --- /dev/null +++ b/4AA-large/test/AKSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6c2605b134009fc8bd2c3457933e0f05b61d636dd5dfb7bb9d0aa95b12ac6d84 +size 1091310327 diff --git a/4AA-large/test/AKSL-traj-state0.pdb b/4AA-large/test/AKSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c28d9295499972f26acf07879e727a85a7a9db8a --- /dev/null +++ b/4AA-large/test/AKSL-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.318 0.840 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.639 1.446 -0.985 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 27 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 28 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 29 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 30 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 31 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 32 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 33 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 43 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 44 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 56 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 57 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 58 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 59 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 62 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT LEU A 4 15.666 9.061 0.053 1.00 0.00 O +TER 66 LEU A 4 +END diff --git a/4AA-large/test/ALEF-traj-state0.pdb b/4AA-large/test/ALEF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e699109ae157eb0bfb3774e729aaf39fb38e21c0 --- /dev/null +++ b/4AA-large/test/ALEF-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.489 1.311 0.832 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.647 1.450 -0.990 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 40 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 41 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 42 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 43 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 44 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 45 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 55 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 56 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 57 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 58 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 59 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 60 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 61 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 62 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 63 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 64 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 65 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT PHE A 4 15.661 9.064 0.065 1.00 0.00 O +TER 68 PHE A 4 +END diff --git a/4AA-large/test/ALTQ-traj-arrays.npz b/4AA-large/test/ALTQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4a87e8b1c39084479b5096026b2877eecc50e692 --- /dev/null +++ b/4AA-large/test/ALTQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:215facffe6ffc91d8a3a4e53101d47d1ea4ccdaafe0bb322d9b39f50350525dc +size 1057756454 diff --git a/4AA-large/test/ALTQ-traj-state0.pdb b/4AA-large/test/ALTQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..54a9bbd67370104cc18831730c6ebffb2d303d97 --- /dev/null +++ b/4AA-large/test/ALTQ-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.644 1.447 -0.989 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.490 1.314 0.834 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 38 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 39 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 40 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 41 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 42 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 43 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 44 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 56 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 57 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 58 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 59 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 60 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 61 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT GLN A 4 15.665 9.050 0.065 1.00 0.00 O +TER 64 GLN A 4 +END diff --git a/4AA-large/test/ALTV-traj-arrays.npz b/4AA-large/test/ALTV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a645ef52ef301d2639f30a20ab2122ffa7630b25 --- /dev/null +++ b/4AA-large/test/ALTV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c68eae31f0fbc17a108ebf56ddf202540281891a46f05643410edbfe052dcbea +size 1038781865 diff --git a/4AA-large/test/ALTV-traj-state0.pdb b/4AA-large/test/ALTV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d62d12b71c9e3572b75c698c4e79bf8075ea0df2 --- /dev/null +++ b/4AA-large/test/ALTV-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.493 1.315 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.441 -0.986 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 38 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 39 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 40 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 41 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 42 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 43 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 44 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 53 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 54 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 55 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 56 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 59 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT VAL A 4 15.666 9.049 0.062 1.00 0.00 O +TER 63 VAL A 4 +END diff --git a/4AA-large/test/ALVE-traj-state0.pdb b/4AA-large/test/ALVE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..240601479f37be92b885513e73323309266803be --- /dev/null +++ b/4AA-large/test/ALVE-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.636 1.444 -0.983 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.501 1.315 0.845 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 39 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 40 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 41 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 42 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 45 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 58 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 59 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 60 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 61 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT GLU A 4 15.666 9.052 0.061 1.00 0.00 O +TER 64 GLU A 4 +END diff --git a/4AA-large/test/AMIG-traj-arrays.npz b/4AA-large/test/AMIG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..330f0c599f0a4fcd16de04dedaa6289763592148 --- /dev/null +++ b/4AA-large/test/AMIG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:be8bd1c47f7aefcbfc3731a87f258fbee4f063a0162fa6cd1dd52b99e8fba45f +size 941397322 diff --git a/4AA-large/test/AMIG-traj-state0.pdb b/4AA-large/test/AMIG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..54971b55f504b91cf4fd068e5e8266c2ba6f8ace --- /dev/null +++ b/4AA-large/test/AMIG-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.493 1.309 0.836 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.642 1.454 -0.988 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 24 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 25 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 26 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 27 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 28 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 35 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 36 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 37 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 38 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 39 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 40 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 41 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 42 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 43 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 44 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 45 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 46 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 47 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 54 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 55 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 56 OXT GLY A 4 15.647 9.043 -0.010 1.00 0.00 O +TER 57 GLY A 4 +END diff --git a/4AA-large/test/ANFG-traj-arrays.npz b/4AA-large/test/ANFG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..392ecdd0453292d0bcb7e64896bd3c4d8d9febec --- /dev/null +++ b/4AA-large/test/ANFG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b19bee7f4aec766dfb9dfd5d2d37fa7a4540705db69fa68adcd065308b3e45be +size 907205456 diff --git a/4AA-large/test/ANFG-traj-state0.pdb b/4AA-large/test/ANFG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..61e8f626ce97969d36bd86a9392ab7ec46daefb5 --- /dev/null +++ b/4AA-large/test/ANFG-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.307 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.455 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 21 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 22 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 23 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 24 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 25 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 35 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 36 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 37 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 38 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 39 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 40 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 41 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 42 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 43 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 44 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 45 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 52 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 53 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 54 OXT GLY A 4 15.647 9.043 -0.040 1.00 0.00 O +TER 55 GLY A 4 +END diff --git a/4AA-large/test/ANYT-traj-arrays.npz b/4AA-large/test/ANYT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8709dd05f623d948987e1bc659de10f5c6bc60c5 --- /dev/null +++ b/4AA-large/test/ANYT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:58e78b0bac0430c566fdb92b14bfd48d39858dceaec097e99474f6ac8cf44584 +size 1040176291 diff --git a/4AA-large/test/ANYT-traj-state0.pdb b/4AA-large/test/ANYT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8d82647f2c93c84383a4e218c8603bee28d31333 --- /dev/null +++ b/4AA-large/test/ANYT-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.495 1.311 0.839 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.446 -0.986 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 21 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 22 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 23 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 24 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 25 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 35 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 36 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 37 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 38 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 39 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 40 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 41 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 42 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 43 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 44 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 45 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 46 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 54 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 55 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 56 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 57 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 58 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 59 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 60 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT THR A 4 15.668 9.040 -0.005 1.00 0.00 O +TER 63 THR A 4 +END diff --git a/4AA-large/test/APST-traj-arrays.npz b/4AA-large/test/APST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f4aef492a35ee63560974a4362cc5aff5671a819 --- /dev/null +++ b/4AA-large/test/APST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:381e35cbe2183f81a79e79f65f68cc871f3af35f2491a9347ed824545867a8c4 +size 874955307 diff --git a/4AA-large/test/APST-traj-state0.pdb b/4AA-large/test/APST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..90f1259a7740c9c092e56ccdff7d2bb9ad732fa3 --- /dev/null +++ b/4AA-large/test/APST-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.478 1.303 0.819 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.658 1.446 -0.998 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 15 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 16 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 17 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 18 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 19 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 20 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 21 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 22 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 23 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 24 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 25 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 26 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 27 N SER A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 28 H SER A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 29 CA SER A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 30 HA SER A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 31 CB SER A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 32 HB2 SER A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 33 HB3 SER A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 34 OG SER A 3 10.484 0.492 3.762 1.00 0.00 O +ATOM 35 HG SER A 3 10.279 -0.445 3.813 1.00 0.00 H +ATOM 36 C SER A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 37 O SER A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 38 N THR A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 39 H THR A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 40 CA THR A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 41 HA THR A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 42 CB THR A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 43 HB THR A 4 15.392 3.700 3.543 1.00 0.00 H +ATOM 44 CG2 THR A 4 13.815 4.382 2.250 1.00 0.00 C +ATOM 45 HG21 THR A 4 12.726 4.361 2.219 1.00 0.00 H +ATOM 46 HG22 THR A 4 14.159 5.417 2.255 1.00 0.00 H +ATOM 47 HG23 THR A 4 14.213 3.872 1.373 1.00 0.00 H +ATOM 48 OG1 THR A 4 13.781 4.348 4.663 1.00 0.00 O +ATOM 49 HG1 THR A 4 14.083 5.259 4.668 1.00 0.00 H +ATOM 50 C THR A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 51 O THR A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 52 OXT THR A 4 15.657 1.616 4.724 1.00 0.00 O +TER 53 THR A 4 +END diff --git a/4AA-large/test/APVD-traj-arrays.npz b/4AA-large/test/APVD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..485eee4fa99cadf9402a609d8705291b365f3d0f --- /dev/null +++ b/4AA-large/test/APVD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5e6a5a06168518b69a1ac2528e50ebed55b43e5c0b5270ca4f6b18f754d31509 +size 924787893 diff --git a/4AA-large/test/APVD-traj-state0.pdb b/4AA-large/test/APVD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..72e8a1363a0db357b3cc0dc090b47a5507dd029d --- /dev/null +++ b/4AA-large/test/APVD-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.489 1.305 0.832 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.648 1.440 -0.991 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 15 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 16 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 17 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 18 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 19 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 20 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 21 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 22 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 23 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 24 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 25 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 26 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 27 N VAL A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 28 H VAL A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 29 CA VAL A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 30 HA VAL A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 31 CB VAL A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 32 HB VAL A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 33 CG1 VAL A 3 10.323 0.364 1.357 1.00 0.00 C +ATOM 34 HG11 VAL A 3 11.401 0.495 1.264 1.00 0.00 H +ATOM 35 HG12 VAL A 3 10.091 -0.700 1.415 1.00 0.00 H +ATOM 36 HG13 VAL A 3 9.828 0.797 0.488 1.00 0.00 H +ATOM 37 CG2 VAL A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 38 HG21 VAL A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 39 HG22 VAL A 3 10.295 -0.609 3.896 1.00 0.00 H +ATOM 40 HG23 VAL A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 41 C VAL A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 42 O VAL A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 43 N ASP A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 44 H ASP A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 45 CA ASP A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 46 HA ASP A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 47 CB ASP A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 48 HB2 ASP A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 49 HB3 ASP A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 50 CG ASP A 4 15.829 3.708 3.555 1.00 0.00 C +ATOM 51 OD1 ASP A 4 16.436 3.714 2.451 1.00 0.00 O +ATOM 52 OD2 ASP A 4 16.373 3.724 4.691 1.00 0.00 O +ATOM 53 C ASP A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 54 O ASP A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 55 OXT ASP A 4 15.657 1.555 4.711 1.00 0.00 O +TER 56 ASP A 4 +END diff --git a/4AA-large/test/AQWA-traj-arrays.npz b/4AA-large/test/AQWA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..29cfb8384986f90275342a030931874d2ec6200f --- /dev/null +++ b/4AA-large/test/AQWA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9666c2a4a027751611bdd6900658d127e01f5de30d7cd7f000d25a61069bfa51 +size 1071696305 diff --git a/4AA-large/test/AQWA-traj-state0.pdb b/4AA-large/test/AQWA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0cfef37789c82d76966b64e926009bbda518427f --- /dev/null +++ b/4AA-large/test/AQWA-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.497 1.317 0.842 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.642 1.444 -0.986 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 24 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 25 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 26 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 27 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 28 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 39 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 40 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 41 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 42 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 43 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 44 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 45 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 46 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 47 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 48 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 49 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 50 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 51 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 52 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 61 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ALA A 4 15.668 9.031 0.020 1.00 0.00 O +TER 65 ALA A 4 +END diff --git a/4AA-large/test/ARDQ-traj-arrays.npz b/4AA-large/test/ARDQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e0a5b049c74bb549d49f1d07a37099ad727bea3e --- /dev/null +++ b/4AA-large/test/ARDQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bcf1e8820f03e57af29c5d62446e81216a7f15f06d089db00f70ff88d9b85f90 +size 1108161593 diff --git a/4AA-large/test/ARDQ-traj-state0.pdb b/4AA-large/test/ARDQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..886531c0896cdbbfe87180d882bffd4340b7d878 --- /dev/null +++ b/4AA-large/test/ARDQ-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.499 1.312 0.843 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.633 1.444 -0.980 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 27 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 28 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 29 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 30 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 31 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 32 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 33 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 34 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 35 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 45 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 46 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 47 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 60 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 61 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 62 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 63 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 64 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT GLN A 4 15.666 9.056 0.049 1.00 0.00 O +TER 67 GLN A 4 +END diff --git a/4AA-large/test/ASGD-traj-arrays.npz b/4AA-large/test/ASGD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..57606fef0733035eea513f14e577086b162aea73 --- /dev/null +++ b/4AA-large/test/ASGD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:55798d1e4274d692faf0691212131032298005dcd3edb5ca76805f0ecd88b039 +size 724717307 diff --git a/4AA-large/test/ASGD-traj-state0.pdb b/4AA-large/test/ASGD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e5231e7999b288b58887da28091755982c082040 --- /dev/null +++ b/4AA-large/test/ASGD-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.311 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.642 1.449 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 29 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 30 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 31 N ASP A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 32 H ASP A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 33 CA ASP A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 34 HA ASP A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 35 CB ASP A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 36 HB2 ASP A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 37 HB3 ASP A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 38 CG ASP A 4 15.910 6.917 -1.195 1.00 0.00 C +ATOM 39 OD1 ASP A 4 16.474 5.948 -0.620 1.00 0.00 O +ATOM 40 OD2 ASP A 4 16.497 7.889 -1.741 1.00 0.00 O +ATOM 41 C ASP A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 42 O ASP A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 43 OXT ASP A 4 15.691 8.987 0.099 1.00 0.00 O +TER 44 ASP A 4 +END diff --git a/4AA-large/test/ATVQ-traj-arrays.npz b/4AA-large/test/ATVQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..16ac3040f163d37c3108e0de6dc07d380489a55d --- /dev/null +++ b/4AA-large/test/ATVQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eb242ad5f4da0bfc773dc6384bd0048ed9e2d49542d733450d4587046b86146f +size 1007666850 diff --git a/4AA-large/test/ATVQ-traj-state0.pdb b/4AA-large/test/ATVQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..619472c29556b98dd8876141397e4bc6b863459f --- /dev/null +++ b/4AA-large/test/ATVQ-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.499 1.310 0.843 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.629 1.448 -0.979 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 19 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 20 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 21 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 22 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 23 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 24 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 25 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 53 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 54 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 55 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 56 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 57 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 58 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT GLN A 4 15.665 9.052 0.060 1.00 0.00 O +TER 61 GLN A 4 +END diff --git a/4AA-large/test/AVDA-traj-arrays.npz b/4AA-large/test/AVDA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3433d07381c5d605954cb8ca6390414e1ad49963 --- /dev/null +++ b/4AA-large/test/AVDA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e8898a74090b5d06a47e44e656e496aff6c3b06e4682dae9d100f36dc0a0d375 +size 857476425 diff --git a/4AA-large/test/AVDA-traj-state0.pdb b/4AA-large/test/AVDA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..046c79f2c0703208a736fe4e885bd6df57302276 --- /dev/null +++ b/4AA-large/test/AVDA-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.632 1.445 -0.980 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.501 1.311 0.845 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 37 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 38 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 39 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 50 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 51 OXT ALA A 4 15.666 9.037 0.003 1.00 0.00 O +TER 52 ALA A 4 +END diff --git a/4AA-large/test/AVDR-traj-arrays.npz b/4AA-large/test/AVDR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ca04f88016cb741bb9c89131e2da41108b288028 --- /dev/null +++ b/4AA-large/test/AVDR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:17676b437240a43b4c983f7d38b8c7a9d025a7213fac8dc0add290e7072a0dda +size 1090883133 diff --git a/4AA-large/test/AVDR-traj-state0.pdb b/4AA-large/test/AVDR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..20371ec5abbbde949435c4c653082bcf4f962eb4 --- /dev/null +++ b/4AA-large/test/AVDR-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.497 1.312 0.841 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.637 1.448 -0.984 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 37 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 38 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 39 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 49 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 50 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 51 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 52 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 53 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 54 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 55 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 56 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 57 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 58 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 59 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 60 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 61 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 62 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 63 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ARG A 4 15.666 9.055 0.047 1.00 0.00 O +TER 66 ARG A 4 +END diff --git a/4AA-large/test/AVEK-traj-arrays.npz b/4AA-large/test/AVEK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..59154009f1bafdba0f68354dbd2d1ccf9496c80e --- /dev/null +++ b/4AA-large/test/AVEK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:44f4b1c6c8cf0d342e28bd10c57b5ed7b5670922942e6f32f5fc5aca5f88ce93 +size 1107160155 diff --git a/4AA-large/test/AVEK-traj-state0.pdb b/4AA-large/test/AVEK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a803616938a403668b7e8c109a386f39830184fa --- /dev/null +++ b/4AA-large/test/AVEK-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.498 1.311 0.841 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.638 1.447 -0.984 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 37 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 38 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 39 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 40 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 41 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 42 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 56 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 58 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 59 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 60 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 61 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 62 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 63 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 64 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LYS A 4 15.666 9.052 0.049 1.00 0.00 O +TER 67 LYS A 4 +END diff --git a/4AA-large/test/AVNR-traj-arrays.npz b/4AA-large/test/AVNR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1ca9d2fb4af60202744554a58850b4bb12448de6 --- /dev/null +++ b/4AA-large/test/AVNR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6c29da17e435aee75a5745dced53364ba1a1041ef131990d8cf6d8e351a5adc0 +size 1122141126 diff --git a/4AA-large/test/AVNR-traj-state0.pdb b/4AA-large/test/AVNR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8d923fdaa06c9e260e3148a91d6c0e7b231a92ec --- /dev/null +++ b/4AA-large/test/AVNR-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-03 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.499 1.307 0.841 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.637 1.457 -0.984 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 37 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 38 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 39 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 40 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 41 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 53 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 54 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 55 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 56 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 57 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 58 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 59 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 60 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 61 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 62 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 63 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 64 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 65 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ARG A 4 15.666 9.055 0.050 1.00 0.00 O +TER 68 ARG A 4 +END diff --git a/4AA-large/test/AVPA-traj-arrays.npz b/4AA-large/test/AVPA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a2374dde065664ff35493d7a49cd88c7c81cd5f1 --- /dev/null +++ b/4AA-large/test/AVPA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:10550ffa0c17040076a309ffefb7575682a5dca1e6b1bcbcb00a37de00b2cf35 +size 891559637 diff --git a/4AA-large/test/AVPA-traj-state0.pdb b/4AA-large/test/AVPA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..18bf2a14c439cda8e2c300a27a51d4a410b81bf5 --- /dev/null +++ b/4AA-large/test/AVPA-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.501 1.305 0.842 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.638 1.450 -0.985 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 31 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 32 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 33 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 34 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 35 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 36 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 37 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 38 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 39 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 40 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 41 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 42 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 43 N ALA A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 44 H ALA A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 45 CA ALA A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 46 HA ALA A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 47 CB ALA A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 48 HB1 ALA A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 49 HB2 ALA A 4 8.480 10.521 -3.491 1.00 0.00 H +ATOM 50 HB3 ALA A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 51 C ALA A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 52 O ALA A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 53 OXT ALA A 4 10.666 11.506 -3.512 1.00 0.00 O +TER 54 ALA A 4 +END diff --git a/4AA-large/test/AWKC-traj-arrays.npz b/4AA-large/test/AWKC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ee8ae935fd8b060ec3192dff05d4354cbe4a26e4 --- /dev/null +++ b/4AA-large/test/AWKC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2bb3ae0be8f88e290c52fcbbdee35cd861cb163d2ebcbadf7a2b759e3665bb26 +size 1174056767 diff --git a/4AA-large/test/AWKC-traj-state0.pdb b/4AA-large/test/AWKC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8300baf290e2ae6316866df92da1311564f1d85e --- /dev/null +++ b/4AA-large/test/AWKC-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.320 0.842 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.642 1.447 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 22 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 23 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 24 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 25 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 26 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 27 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 28 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 29 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 30 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 31 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 32 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 33 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 34 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 35 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 50 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 51 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 52 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 53 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 54 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 55 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 56 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 57 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 67 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 68 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT CYS A 4 15.666 9.047 0.027 1.00 0.00 O +TER 71 CYS A 4 +END diff --git a/4AA-large/test/CAQE-traj-arrays.npz b/4AA-large/test/CAQE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b5faedbb01c5b65964864b23b481ba2c16da4e7e --- /dev/null +++ b/4AA-large/test/CAQE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:86bc47fc5dd5310c28c59bd17ac3dd96eefc65dda7d27e65d20b6dc133b688a4 +size 940474665 diff --git a/4AA-large/test/CAQE-traj-state0.pdb b/4AA-large/test/CAQE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bf6fecc26029ea8f3aa66630868528b3c94879bc --- /dev/null +++ b/4AA-large/test/CAQE-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.499 1.314 0.843 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.641 1.446 -0.986 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 32 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 33 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 34 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 35 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 36 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 37 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 38 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 39 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 49 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 50 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 51 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 52 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 53 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 54 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT GLU A 4 15.666 9.053 0.048 1.00 0.00 O +TER 57 GLU A 4 +END diff --git a/4AA-large/test/CECV-traj-arrays.npz b/4AA-large/test/CECV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3df70e2ae2edcb887469342a1e7a82771a35a484 --- /dev/null +++ b/4AA-large/test/CECV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5c16587ab246d010d3ab730c6cf0ead5ef7fd8bcb2158e9afddad33edef70e5b +size 941501014 diff --git a/4AA-large/test/CECV-traj-state0.pdb b/4AA-large/test/CECV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..209697c3465ac831b4f13ceca74cc36be5800a63 --- /dev/null +++ b/4AA-large/test/CECV-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.495 1.311 0.839 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 37 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 38 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 47 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 48 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 49 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 50 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 52 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 53 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT VAL A 4 15.666 9.051 0.056 1.00 0.00 O +TER 57 VAL A 4 +END diff --git a/4AA-large/test/CFDV-traj-arrays.npz b/4AA-large/test/CFDV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5fa17c23cbd9362aab68fefad4eb18671053e3ac --- /dev/null +++ b/4AA-large/test/CFDV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:09c2febaa125c61668159b15bc05d00389a6e87132c9bef1178fa5346cb7d0b5 +size 1041202993 diff --git a/4AA-large/test/CFDV-traj-state0.pdb b/4AA-large/test/CFDV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..13ea63feb38923469a79c5121981e2d4c98c565d --- /dev/null +++ b/4AA-large/test/CFDV-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.493 1.317 0.838 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.643 1.443 -0.988 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 23 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 24 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 25 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 26 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 27 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 28 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 29 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 30 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 31 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 32 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 42 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 43 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 44 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 53 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 54 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 55 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 56 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 59 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT VAL A 4 15.667 9.055 0.046 1.00 0.00 O +TER 63 VAL A 4 +END diff --git a/4AA-large/test/CGSS-traj-arrays.npz b/4AA-large/test/CGSS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bca0d638f3b2dbb2f9fac6013ceeef41cf68feef --- /dev/null +++ b/4AA-large/test/CGSS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:be17e40f7207f4c1a4b0035d0a57f3952c60fff57fda4e526f95814ad78f3b44 +size 722769868 diff --git a/4AA-large/test/CGSS-traj-state0.pdb b/4AA-large/test/CGSS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ea1be032b93621208a9edcb89cbaec06c2ca5421 --- /dev/null +++ b/4AA-large/test/CGSS-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.648 1.449 -0.991 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.496 1.312 0.839 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N SER A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H SER A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA SER A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA SER A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB SER A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB2 SER A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 27 HB3 SER A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 28 OG SER A 3 10.361 8.797 1.197 1.00 0.00 O +ATOM 29 HG SER A 3 10.108 9.303 1.973 1.00 0.00 H +ATOM 30 C SER A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 31 O SER A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 32 N SER A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 33 H SER A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 34 CA SER A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 35 HA SER A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 36 CB SER A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 37 HB2 SER A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 38 HB3 SER A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 39 OG SER A 4 15.770 7.086 -1.197 1.00 0.00 O +ATOM 40 HG SER A 4 16.121 6.642 -1.973 1.00 0.00 H +ATOM 41 C SER A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 42 O SER A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 43 OXT SER A 4 15.601 9.145 0.046 1.00 0.00 O +TER 44 SER A 4 +END diff --git a/4AA-large/test/CHPR-traj-arrays.npz b/4AA-large/test/CHPR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a25fc9d035199b28bd2d75a87552f0f231f51f4c --- /dev/null +++ b/4AA-large/test/CHPR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:37c01f79cb7de648ba88f0bf231177f02205964158a45a7c9778848d7071436d +size 1158331896 diff --git a/4AA-large/test/CHPR-traj-state0.pdb b/4AA-large/test/CHPR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1e686dc0f6dd5805e51310785919e7a42e9404bc --- /dev/null +++ b/4AA-large/test/CHPR-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.641 1.449 -0.986 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.497 1.313 0.841 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 23 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 24 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 25 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 26 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 27 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 28 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 29 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 33 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 34 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 35 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 36 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 37 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 38 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 39 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 40 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 41 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 42 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 43 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 44 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 45 N ARG A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 46 H ARG A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 47 CA ARG A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 48 HA ARG A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 49 CB ARG A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 50 HB2 ARG A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 51 HB3 ARG A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 52 CG ARG A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 53 HG2 ARG A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 54 HG3 ARG A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 55 CD ARG A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 56 HD2 ARG A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 57 HD3 ARG A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 58 NE ARG A 4 6.670 12.012 -5.089 1.00 0.00 N +ATOM 59 HE ARG A 4 7.443 12.262 -5.689 1.00 0.00 H +ATOM 60 CZ ARG A 4 5.460 12.476 -5.387 1.00 0.00 C +ATOM 61 NH1 ARG A 4 4.393 12.190 -4.645 1.00 0.00 N +ATOM 62 HH11 ARG A 4 4.492 11.603 -3.828 1.00 0.00 H +ATOM 63 HH12 ARG A 4 3.489 12.560 -4.902 1.00 0.00 H +ATOM 64 NH2 ARG A 4 5.334 13.247 -6.463 1.00 0.00 N +ATOM 65 HH21 ARG A 4 6.146 13.462 -7.024 1.00 0.00 H +ATOM 66 HH22 ARG A 4 4.427 13.614 -6.714 1.00 0.00 H +ATOM 67 C ARG A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 68 O ARG A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 69 OXT ARG A 4 10.710 11.499 -3.526 1.00 0.00 O +TER 70 ARG A 4 +END diff --git a/4AA-large/test/CIKE-traj-arrays.npz b/4AA-large/test/CIKE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..676f4886afcc056d33c34797f1a8ee343381819b --- /dev/null +++ b/4AA-large/test/CIKE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dd705fe209c6a9360f1e1d1298eafb216c3634c56f1b447b0f479ffabdfa2072 +size 1171572991 diff --git a/4AA-large/test/CIKE-traj-state0.pdb b/4AA-large/test/CIKE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f73f4e72a2514be5f5be292a0aa343e095002d7b --- /dev/null +++ b/4AA-large/test/CIKE-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-03 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.632 1.438 -0.980 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.497 1.312 0.841 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 19 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 20 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 21 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 22 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 23 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 24 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 25 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 26 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 27 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 28 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 29 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 30 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 31 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 47 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 48 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 49 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 50 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 51 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 52 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 53 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 65 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 66 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 67 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 68 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT GLU A 4 15.666 9.053 0.046 1.00 0.00 O +TER 71 GLU A 4 +END diff --git a/4AA-large/test/CKEF-traj-arrays.npz b/4AA-large/test/CKEF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2cbffb3b856e09a2f567955ce1e57f5a0ec10cf4 --- /dev/null +++ b/4AA-large/test/CKEF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1a1da2025bb04dd558ac036e24868c3f3d606a0a97bada0885181ba98fb49dff +size 1190649441 diff --git a/4AA-large/test/CKEF-traj-state0.pdb b/4AA-large/test/CKEF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..07427d0d1e3b41b1994aa5f3f52612c7d328f498 --- /dev/null +++ b/4AA-large/test/CKEF-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.504 1.307 0.847 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.634 1.441 -0.980 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 44 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 45 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 46 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 47 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 48 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 49 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 59 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 60 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 61 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 62 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 63 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 64 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 65 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 66 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 67 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 68 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 69 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT PHE A 4 15.662 9.064 0.065 1.00 0.00 O +TER 72 PHE A 4 +END diff --git a/4AA-large/test/CKHA-traj-arrays.npz b/4AA-large/test/CKHA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..05c6ed3a2ba25cda113ffe45a3850be5aba24f93 --- /dev/null +++ b/4AA-large/test/CKHA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8c0ef83c5a72f1d9bbf9968b8d578af56fc471716aa976921310b836a3a340d4 +size 1057641882 diff --git a/4AA-large/test/CKHA-traj-state0.pdb b/4AA-large/test/CKHA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3d0aaf2d99aa731a9088351b4102b9e76c800b1b --- /dev/null +++ b/4AA-large/test/CKHA-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.641 1.451 -0.987 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.495 1.311 0.839 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 44 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 45 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 46 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 47 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 48 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 49 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 50 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 51 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ALA A 4 15.666 9.037 -0.015 1.00 0.00 O +TER 64 ALA A 4 +END diff --git a/4AA-large/test/CLEP-traj-arrays.npz b/4AA-large/test/CLEP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..11a4b643e79b4059df543e237e79a4b9c7367f5b --- /dev/null +++ b/4AA-large/test/CLEP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c9bc4e23863077a027f482f459054877fd8c55eb8987e5b6bfb15f14cce2623e +size 1038200455 diff --git a/4AA-large/test/CLEP-traj-state0.pdb b/4AA-large/test/CLEP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ad849f77c7ef0fb6cdd976e6690d7b9e46ffbc4d --- /dev/null +++ b/4AA-large/test/CLEP-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.497 1.311 0.841 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.635 1.454 -0.982 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 24 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 25 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 26 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 27 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 29 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 30 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 42 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 43 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 44 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 45 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 46 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 50 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 51 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 52 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 53 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 54 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 55 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 56 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 57 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 58 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 59 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 60 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 61 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 62 OXT PRO A 4 15.666 7.080 1.225 1.00 0.00 O +TER 63 PRO A 4 +END diff --git a/4AA-large/test/CLYS-traj-arrays.npz b/4AA-large/test/CLYS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..29a0fd56e4f804080627fa97beca114fdad99c42 --- /dev/null +++ b/4AA-large/test/CLYS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a2029e7897ace93d877126a943fff04933b5a4fc0f79cefcf57778a98e0d9603 +size 1087987528 diff --git a/4AA-large/test/CLYS-traj-state0.pdb b/4AA-large/test/CLYS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..96902ee665f5144abb9d2ad8b14d1f0a3e765327 --- /dev/null +++ b/4AA-large/test/CLYS-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-03 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.490 1.316 0.835 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.643 1.443 -0.988 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 24 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 25 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 26 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 27 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 29 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 30 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 42 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 43 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 44 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 45 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 46 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 47 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 48 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 49 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 50 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 51 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 52 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 62 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 63 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT SER A 4 15.667 9.047 0.007 1.00 0.00 O +TER 66 SER A 4 +END diff --git a/4AA-large/test/CMST-traj-arrays.npz b/4AA-large/test/CMST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1d4285052e47a46af01117b47b5b20f3fdcf4f47 --- /dev/null +++ b/4AA-large/test/CMST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:faeb3ccf4a4a72a312395f3797a9f7d229c74a7da1e085033085775d592e0c52 +size 941739025 diff --git a/4AA-large/test/CMST-traj-state0.pdb b/4AA-large/test/CMST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b60624d4871428f297fec48f0ce6206e95dac009 --- /dev/null +++ b/4AA-large/test/CMST-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.498 1.313 0.842 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.641 1.450 -0.987 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 25 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 26 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 27 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 28 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 29 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 39 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 40 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 48 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 49 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 50 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 51 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 52 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 53 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 54 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT THR A 4 15.667 9.040 0.033 1.00 0.00 O +TER 57 THR A 4 +END diff --git a/4AA-large/test/CMTS-traj-arrays.npz b/4AA-large/test/CMTS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6385d6caa0c429cb98ecd987034badece06eb533 --- /dev/null +++ b/4AA-large/test/CMTS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4f7fd117dadd7d78622cc5aea45114ca0449871d470ce21a85b7aff5fb8c58bf +size 941566707 diff --git a/4AA-large/test/CMTS-traj-state0.pdb b/4AA-large/test/CMTS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8c2b3011fb394c5f09e60d489789097ce3f4d854 --- /dev/null +++ b/4AA-large/test/CMTS-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.495 1.316 0.840 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.639 1.452 -0.985 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 25 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 26 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 27 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 28 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 29 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 37 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 38 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 39 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 40 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 41 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 42 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 43 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 53 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 54 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT SER A 4 15.666 9.047 0.050 1.00 0.00 O +TER 57 SER A 4 +END diff --git a/4AA-large/test/CSGS-traj-arrays.npz b/4AA-large/test/CSGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a6a61e589240f0a662a57369a6fde444a1fec2e3 --- /dev/null +++ b/4AA-large/test/CSGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b78fe005198f74318cf323444ef5f24fd63dd9f7c9a68130f1e51d6eb7add19b +size 723288709 diff --git a/4AA-large/test/CSGS-traj-state0.pdb b/4AA-large/test/CSGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..32b643fadef9f2302432bdf0bde7b875bce3cea8 --- /dev/null +++ b/4AA-large/test/CSGS-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.658 1.443 -0.998 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.481 1.313 0.824 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 30 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 31 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 32 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 33 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 34 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 35 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 36 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 37 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 38 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 39 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 40 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 41 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 42 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 43 OXT SER A 4 15.694 8.977 0.052 1.00 0.00 O +TER 44 SER A 4 +END diff --git a/4AA-large/test/CSLA-traj-arrays.npz b/4AA-large/test/CSLA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6165a54d4f1c88877656ee0c8cc045d030525915 --- /dev/null +++ b/4AA-large/test/CSLA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:669a7fb7d25c796b38451af03799d3919a015464f10f4c1b64a194c7c7e245c1 +size 905726087 diff --git a/4AA-large/test/CSLA-traj-state0.pdb b/4AA-large/test/CSLA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7390f0d5b050569999125dabc412c0e162b1b2c6 --- /dev/null +++ b/4AA-large/test/CSLA-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.498 1.312 0.841 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.644 1.449 -0.989 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 51 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ALA A 4 15.665 9.036 0.012 1.00 0.00 O +TER 55 ALA A 4 +END diff --git a/4AA-large/test/CSTT-traj-arrays.npz b/4AA-large/test/CSTT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7b11a891ca6425b7e01eb1645a50182923b86095 --- /dev/null +++ b/4AA-large/test/CSTT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6736f65739aed626b638b83fba4d9d95d992567bef5a37e0dee6f59961593df3 +size 889335794 diff --git a/4AA-large/test/CSTT-traj-state0.pdb b/4AA-large/test/CSTT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6334a359332bd8a7a1ffa13bea4299776c15969a --- /dev/null +++ b/4AA-large/test/CSTT-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.495 1.311 0.838 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.640 1.447 -0.986 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 31 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 32 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 33 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 34 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 35 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 36 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 37 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 45 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 46 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 47 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 48 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 49 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 50 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 51 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 52 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 53 OXT THR A 4 15.667 9.039 0.036 1.00 0.00 O +TER 54 THR A 4 +END diff --git a/4AA-large/test/CTRI-traj-arrays.npz b/4AA-large/test/CTRI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7a16624709178f719f26a043d2ebffe2dbdacf23 --- /dev/null +++ b/4AA-large/test/CTRI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8d427109d1f572a788e8f240eafc1f6f4a54374573b9f23996ff266f6d0228df +size 1189794102 diff --git a/4AA-large/test/CTRI-traj-state0.pdb b/4AA-large/test/CTRI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b5cbdb95f0e470b7a89b3f98bfb1d67c0aa3ae43 --- /dev/null +++ b/4AA-large/test/CTRI-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.502 1.317 0.847 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.628 1.454 -0.978 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 39 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 40 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 41 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 42 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 43 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 44 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 45 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 46 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 47 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 48 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 49 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 50 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 57 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 58 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 59 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 60 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 61 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 62 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 63 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 64 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 65 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 66 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 67 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 68 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 69 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT ILE A 4 15.667 9.052 0.047 1.00 0.00 O +TER 72 ILE A 4 +END diff --git a/4AA-large/test/CVKF-traj-state0.pdb b/4AA-large/test/CVKF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..56b2a73cd9eac11a6215aacc29c50688edca20e8 --- /dev/null +++ b/4AA-large/test/CVKF-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.632 1.451 -0.980 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.503 1.320 0.849 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 41 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 44 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 45 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 46 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 47 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 48 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 49 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 50 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 60 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 61 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 62 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 63 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 64 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 65 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 66 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 67 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 68 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 69 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 70 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT PHE A 4 15.662 9.064 0.057 1.00 0.00 O +TER 73 PHE A 4 +END diff --git a/4AA-large/test/CVTE-traj-arrays.npz b/4AA-large/test/CVTE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a550b3e65b201a406697434b95c03e4a39249e7b --- /dev/null +++ b/4AA-large/test/CVTE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0461afeb4f082c4b54ab93794784e04d09cccc241ef8dfa3a5eab45e28e1c049 +size 989162890 diff --git a/4AA-large/test/CVTE-traj-state0.pdb b/4AA-large/test/CVTE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c6f6edd5fb382dc0e7492cd43d5488998d4fd6ff --- /dev/null +++ b/4AA-large/test/CVTE-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.621 1.450 -0.973 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.508 1.308 0.851 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 37 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 38 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 39 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 40 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 41 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 42 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 54 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 55 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 56 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 57 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT GLU A 4 15.665 9.050 0.066 1.00 0.00 O +TER 60 GLU A 4 +END diff --git a/4AA-large/test/DAKG-traj-arrays.npz b/4AA-large/test/DAKG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c8477eb7f406c3253a36fb2e7f004491932f1a13 --- /dev/null +++ b/4AA-large/test/DAKG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2f0f742dbe4c7763ae39e4abf8f355e130c2274a0b28cad54d8777aaa01f53e0 +size 905270332 diff --git a/4AA-large/test/DAKG-traj-state0.pdb b/4AA-large/test/DAKG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0c139f57a020f498bb37148d13268ad003154d34 --- /dev/null +++ b/4AA-large/test/DAKG-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.494 1.311 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.645 1.446 -0.989 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 35 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 38 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 41 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 45 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 52 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 53 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 54 OXT GLY A 4 15.647 9.042 -0.022 1.00 0.00 O +TER 55 GLY A 4 +END diff --git a/4AA-large/test/DARP-traj-arrays.npz b/4AA-large/test/DARP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5edb8a24aae2e3da8044e5e55882ff4dfe86e9f1 --- /dev/null +++ b/4AA-large/test/DARP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:38d15b305026bce55f42a85c463991f96542baebff874de0aec293b8c6dc0ffb +size 1053713460 diff --git a/4AA-large/test/DARP-traj-state0.pdb b/4AA-large/test/DARP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..63503f5212d0a11796ef27ddf25667743d5c9de0 --- /dev/null +++ b/4AA-large/test/DARP-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.643 1.444 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.492 1.311 0.835 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 35 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 36 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 37 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 38 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 39 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 40 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 41 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 42 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 43 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 44 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 45 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 46 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 47 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 51 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 52 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 53 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 54 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 55 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 56 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 57 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 58 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 59 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 60 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 61 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 62 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 63 OXT PRO A 4 15.666 7.080 1.225 1.00 0.00 O +TER 64 PRO A 4 +END diff --git a/4AA-large/test/DCSC-traj-arrays.npz b/4AA-large/test/DCSC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..56d220f826cb3df2012761039ca8779b3707fd22 --- /dev/null +++ b/4AA-large/test/DCSC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9db25379c4a204f8516b49a82e24a2c5d2301ef700cb00dd75fc8a2409f95224 +size 807966061 diff --git a/4AA-large/test/DCSC-traj-state0.pdb b/4AA-large/test/DCSC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e5055623e12c5b3636ec137cb598a0de84dae85 --- /dev/null +++ b/4AA-large/test/DCSC-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.645 1.453 -0.990 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.498 1.308 0.840 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 23 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 24 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 34 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 35 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 36 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 37 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 38 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 39 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 40 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 41 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 42 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 43 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 44 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 45 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 46 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 47 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 48 OXT CYS A 4 15.665 9.044 0.044 1.00 0.00 O +TER 49 CYS A 4 +END diff --git a/4AA-large/test/DCTE-traj-arrays.npz b/4AA-large/test/DCTE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0842675c62af3e8b4144a7a59d37d86c5f7e08c4 --- /dev/null +++ b/4AA-large/test/DCTE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2a3f9ff340ca6a23349643343dff6a786c890f9b87c034306bc79296655265fe +size 924642247 diff --git a/4AA-large/test/DCTE-traj-state0.pdb b/4AA-large/test/DCTE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..41bacfa5e4df6c704546ccd84fe83759beb02ad8 --- /dev/null +++ b/4AA-large/test/DCTE-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.495 1.310 0.839 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.642 1.444 -0.987 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 23 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 24 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 32 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 33 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 34 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 35 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 36 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 37 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 38 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 48 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 49 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 50 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 51 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 52 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 53 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT GLU A 4 15.665 9.050 0.066 1.00 0.00 O +TER 56 GLU A 4 +END diff --git a/4AA-large/test/DDIG-traj-arrays.npz b/4AA-large/test/DDIG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2bc9d65df657166686033c8878e7b1f048e40f00 --- /dev/null +++ b/4AA-large/test/DDIG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2c9944758158afba78a49eccb28bf69c8fc74f74d1a891c6b14841ccdd3b2e3f +size 889246786 diff --git a/4AA-large/test/DDIG-traj-state0.pdb b/4AA-large/test/DDIG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..30b766997dba9e3b6aef0f052de9c325206620ba --- /dev/null +++ b/4AA-large/test/DDIG-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.494 1.311 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.639 1.451 -0.985 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 23 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 24 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 25 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 32 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 33 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 34 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 35 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 36 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 37 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 38 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 39 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 40 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 41 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 42 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 43 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 44 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 51 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 52 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 53 OXT GLY A 4 15.647 9.043 -0.010 1.00 0.00 O +TER 54 GLY A 4 +END diff --git a/4AA-large/test/DDLV-traj-arrays.npz b/4AA-large/test/DDLV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..15ddeaa320ec517a260f937b690f0e230ec2b9cc --- /dev/null +++ b/4AA-large/test/DDLV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c4fc1895cc169a5dff5422a9f69ea7def0ca396d366a5e2fd3faa1349cf09a2b +size 1040925608 diff --git a/4AA-large/test/DDLV-traj-state0.pdb b/4AA-large/test/DDLV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e45876d28e4745780afaf2f5a7fe725b5e10869a --- /dev/null +++ b/4AA-large/test/DDLV-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.647 1.442 -0.990 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.492 1.306 0.834 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 23 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 24 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 25 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 53 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 54 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 55 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 56 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 59 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT VAL A 4 15.666 9.054 0.054 1.00 0.00 O +TER 63 VAL A 4 +END diff --git a/4AA-large/test/DFKS-traj-arrays.npz b/4AA-large/test/DFKS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..74ac55026459ca3445da6c97f5aee24f021dedc5 --- /dev/null +++ b/4AA-large/test/DFKS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c80fa01d4a35451b2d19e4548a0c22d0cdf53820ce6bdc4bf55bf04ff2a25445 +size 1140874041 diff --git a/4AA-large/test/DFKS-traj-state0.pdb b/4AA-large/test/DFKS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..651ae365acfb2195bb81cbe3b09f13086b6a703e --- /dev/null +++ b/4AA-large/test/DFKS-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.501 1.310 0.844 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.633 1.447 -0.980 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 23 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 24 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 25 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 26 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 27 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 28 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 29 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 30 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 31 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 32 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 33 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 46 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 47 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 48 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 49 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 50 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 51 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 52 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 53 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 54 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 55 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 65 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 66 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT SER A 4 15.667 9.050 0.030 1.00 0.00 O +TER 69 SER A 4 +END diff --git a/4AA-large/test/DGLR-traj-state0.pdb b/4AA-large/test/DGLR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1afb9ccd43b9c232cce893d3c21506234ef79d05 --- /dev/null +++ b/4AA-large/test/DGLR-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.648 1.445 -0.991 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.491 1.312 0.834 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 20 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 21 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 22 N LEU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 23 H LEU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 24 CA LEU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 25 HA LEU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 26 CB LEU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 29 CG LEU A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 30 HG LEU A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 3 9.974 9.630 -0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 3 8.892 9.764 -0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 3 10.460 10.606 -0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 3 10.262 9.057 -0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 3 10.487 10.661 2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 39 C LEU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 40 O LEU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 41 N ARG A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 42 H ARG A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 43 CA ARG A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 44 HA ARG A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 45 CB ARG A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 46 HB2 ARG A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 47 HB3 ARG A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 48 CG ARG A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 49 HG2 ARG A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 50 HG3 ARG A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 51 CD ARG A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 52 HD2 ARG A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 53 HD3 ARG A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 54 NE ARG A 4 17.903 6.403 -2.425 1.00 0.00 N +ATOM 55 HE ARG A 4 18.378 6.853 -1.655 1.00 0.00 H +ATOM 56 CZ ARG A 4 18.636 5.855 -3.389 1.00 0.00 C +ATOM 57 NH1 ARG A 4 18.083 5.245 -4.434 1.00 0.00 N +ATOM 58 HH11 ARG A 4 17.078 5.189 -4.509 1.00 0.00 H +ATOM 59 HH12 ARG A 4 18.672 4.840 -5.148 1.00 0.00 H +ATOM 60 NH2 ARG A 4 19.960 5.930 -3.287 1.00 0.00 N +ATOM 61 HH21 ARG A 4 20.376 6.394 -2.492 1.00 0.00 H +ATOM 62 HH22 ARG A 4 20.543 5.523 -4.004 1.00 0.00 H +ATOM 63 C ARG A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 64 O ARG A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 65 OXT ARG A 4 15.601 9.152 0.055 1.00 0.00 O +TER 66 ARG A 4 +END diff --git a/4AA-large/test/DGMC-traj-arrays.npz b/4AA-large/test/DGMC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..861ef17961127bf3161761b46b6c061881d8178b --- /dev/null +++ b/4AA-large/test/DGMC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d42cd03c3cccc005529da200f0a734d33ca046cd9cab328d6b79ec994c826061 +size 838667305 diff --git a/4AA-large/test/DGMC-traj-state0.pdb b/4AA-large/test/DGMC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..da40584bc1ea19f2fa11bebc89d3ab4a56f230f1 --- /dev/null +++ b/4AA-large/test/DGMC-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.489 1.311 0.832 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.656 1.446 -0.996 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 20 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 21 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 22 N MET A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 23 H MET A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 24 CA MET A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 25 HA MET A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 26 CB MET A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 27 HB2 MET A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 28 HB3 MET A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 29 CG MET A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 30 HG2 MET A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 31 HG3 MET A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 32 SD MET A 3 9.935 9.848 2.652 1.00 0.00 S +ATOM 33 CE MET A 3 10.853 11.342 2.341 1.00 0.00 C +ATOM 34 HE1 MET A 3 10.528 11.778 1.397 1.00 0.00 H +ATOM 35 HE2 MET A 3 10.677 12.052 3.149 1.00 0.00 H +ATOM 36 HE3 MET A 3 11.917 11.110 2.287 1.00 0.00 H +ATOM 37 C MET A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 38 O MET A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 39 N CYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 40 H CYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 41 CA CYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 42 HA CYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 43 CB CYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 44 HB2 CYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 45 HB3 CYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 46 SG CYS A 4 16.145 6.993 -1.366 1.00 0.00 S +ATOM 47 HG CYS A 4 16.179 6.328 -2.518 1.00 0.00 H +ATOM 48 C CYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 49 O CYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 50 OXT CYS A 4 15.601 9.142 0.029 1.00 0.00 O +TER 51 CYS A 4 +END diff --git a/4AA-large/test/DHDF-traj-arrays.npz b/4AA-large/test/DHDF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..478d6b7fb690ea5b4b9cf3b044503a8291e25078 --- /dev/null +++ b/4AA-large/test/DHDF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2d0fec99439787284e9aaea20bed4d90f74d4f0a718564520467d3ad952ef78e +size 1074161709 diff --git a/4AA-large/test/DHDF-traj-state0.pdb b/4AA-large/test/DHDF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ff0cca041884e420466082b934a9346bd90bf489 --- /dev/null +++ b/4AA-large/test/DHDF-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.638 1.448 -0.984 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.501 1.314 0.845 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 23 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 24 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 25 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 26 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 27 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 28 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 29 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 30 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 40 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 41 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 42 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 52 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 53 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 54 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 55 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 56 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 57 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 58 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 59 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 60 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 61 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 62 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT PHE A 4 15.662 9.068 0.061 1.00 0.00 O +TER 65 PHE A 4 +END diff --git a/4AA-large/test/DIHG-traj-arrays.npz b/4AA-large/test/DIHG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8f6024b563f7cc3dca700ab4291f12d4f5b9f3fa --- /dev/null +++ b/4AA-large/test/DIHG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:062aa7697795a81d29ba96343e0ea2b16774d2189e63f106c653609d2a21e6c0 +size 973912991 diff --git a/4AA-large/test/DIHG-traj-state0.pdb b/4AA-large/test/DIHG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..956d9f8c7d492129711786fa5d80b6b7aa3970fd --- /dev/null +++ b/4AA-large/test/DIHG-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.497 1.309 0.840 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.638 1.445 -0.984 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 20 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 21 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 22 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 23 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 24 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 25 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 26 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 27 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 28 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 29 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 30 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 31 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 32 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 42 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 43 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 44 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 45 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 46 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 47 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 48 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 49 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 56 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 57 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 58 OXT GLY A 4 15.646 9.045 -0.037 1.00 0.00 O +TER 59 GLY A 4 +END diff --git a/4AA-large/test/DIRP-traj-arrays.npz b/4AA-large/test/DIRP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..637dc3fd02a73e498769391587e8d3a92ebf5b8c --- /dev/null +++ b/4AA-large/test/DIRP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:04cb9f8817fb45391c8a8124aec6455f2216a86d1803d56116112f8dbf61198d +size 1203774716 diff --git a/4AA-large/test/DIRP-traj-state0.pdb b/4AA-large/test/DIRP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1f4303df578afc9e2bb9a76aef8287eadb402d03 --- /dev/null +++ b/4AA-large/test/DIRP-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.496 1.310 0.839 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.639 1.442 -0.984 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 20 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 21 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 22 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 23 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 24 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 25 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 26 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 27 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 28 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 29 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 30 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 31 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 32 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 48 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 49 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 50 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 51 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 52 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 53 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 54 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 55 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 56 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 60 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 61 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 62 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 63 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 64 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 65 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 66 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 67 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 68 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 69 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 70 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 71 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 72 OXT PRO A 4 15.666 7.081 1.226 1.00 0.00 O +TER 73 PRO A 4 +END diff --git a/4AA-large/test/DIYG-traj-arrays.npz b/4AA-large/test/DIYG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..79b41c29c3d0373c82e0f8e62ad2d47e196be1ca --- /dev/null +++ b/4AA-large/test/DIYG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a57b90512e42f3ea5f4dd7e43861b53e0da18e2c58e86c94f43be9845c3edf84 +size 1038090206 diff --git a/4AA-large/test/DIYG-traj-state0.pdb b/4AA-large/test/DIYG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..49aafacdcae7a3617f7f0b4503b0042c61b15655 --- /dev/null +++ b/4AA-large/test/DIYG-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.636 1.448 -0.983 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.500 1.311 0.845 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 20 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 21 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 22 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 23 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 24 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 25 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 26 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 27 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 28 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 29 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 30 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 31 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 32 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 42 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 43 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 44 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 45 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 46 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 47 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 48 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 49 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 50 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 51 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 52 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 53 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 60 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 61 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 62 OXT GLY A 4 15.647 9.040 -0.045 1.00 0.00 O +TER 63 GLY A 4 +END diff --git a/4AA-large/test/DKAA-traj-arrays.npz b/4AA-large/test/DKAA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3ba09fea8b03905a4bbdce77c9c43951f2f86b7f --- /dev/null +++ b/4AA-large/test/DKAA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d23646808bfbb9f636a37096fc9548a882990126497d33042cb11e11985ddb83 +size 956631371 diff --git a/4AA-large/test/DKAA-traj-state0.pdb b/4AA-large/test/DKAA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..66003abe2ea249245be86e19ce114a9569e24bb7 --- /dev/null +++ b/4AA-large/test/DKAA-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.490 1.323 0.837 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.642 1.445 -0.987 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 29 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 30 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 31 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 32 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 33 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 34 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 35 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 44 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 54 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT ALA A 4 15.666 9.031 0.021 1.00 0.00 O +TER 58 ALA A 4 +END diff --git a/4AA-large/test/DMVE-traj-arrays.npz b/4AA-large/test/DMVE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..43aa3644f9ba77532eedd97e9a3bbb15c0301349 --- /dev/null +++ b/4AA-large/test/DMVE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8e7819550c8156c0c93cf5e381aa2d8b8534be0ecf9c139074f5b5cbc6c0a2b6 +size 1058306544 diff --git a/4AA-large/test/DMVE-traj-state0.pdb b/4AA-large/test/DMVE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..56f7f3c82d337d9cbf282caf2a7fcf7a2a0bdae0 --- /dev/null +++ b/4AA-large/test/DMVE-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.646 1.452 -0.991 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.489 1.313 0.833 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 26 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 27 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 28 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 29 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 30 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 39 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 40 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 41 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 42 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 45 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 58 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 59 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 60 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 61 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT GLU A 4 15.666 9.052 0.061 1.00 0.00 O +TER 64 GLU A 4 +END diff --git a/4AA-large/test/DNED-traj-arrays.npz b/4AA-large/test/DNED-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..953c5fdd866c4aacac846d48358d2ba3dcfdc5bc --- /dev/null +++ b/4AA-large/test/DNED-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c53ce22780ce6dcd17743eca8e77aa12e9b6c17e13a5e0d253a027d78bb74c12 +size 940508912 diff --git a/4AA-large/test/DNED-traj-state0.pdb b/4AA-large/test/DNED-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dd91f54500dfba2c6a1b733de73965b523acd9c6 --- /dev/null +++ b/4AA-large/test/DNED-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.644 1.445 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.492 1.312 0.836 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 23 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 24 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 25 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 26 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 27 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 37 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 38 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 39 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 40 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 41 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 42 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 52 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 53 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 54 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT ASP A 4 15.664 9.060 0.084 1.00 0.00 O +TER 57 ASP A 4 +END diff --git a/4AA-large/test/DPLK-traj-arrays.npz b/4AA-large/test/DPLK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2c6cf6eecbd7c27dde08b54a86b612cca17bade5 --- /dev/null +++ b/4AA-large/test/DPLK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e40f8050331f7c8f813f947f13cbbd918824717a34b43eb97681cd66883049cf +size 1172097218 diff --git a/4AA-large/test/DPLK-traj-state0.pdb b/4AA-large/test/DPLK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4f4051492c0c8d0b0264b1464f9dc0afa1643267 --- /dev/null +++ b/4AA-large/test/DPLK-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.488 1.306 0.831 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.643 1.440 -0.988 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 17 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 18 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 19 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 20 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 21 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 22 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 23 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 24 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 25 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 26 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 27 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 28 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 29 N LEU A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 30 H LEU A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 31 CA LEU A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 32 HA LEU A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 33 CB LEU A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 34 HB2 LEU A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 35 HB3 LEU A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 36 CG LEU A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 37 HG LEU A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 38 CD1 LEU A 3 10.037 1.151 5.103 1.00 0.00 C +ATOM 39 HD11 LEU A 3 8.959 1.019 5.197 1.00 0.00 H +ATOM 40 HD12 LEU A 3 10.533 0.718 5.972 1.00 0.00 H +ATOM 41 HD13 LEU A 3 10.269 2.215 5.045 1.00 0.00 H +ATOM 42 CD2 LEU A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 43 HD21 LEU A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 44 HD22 LEU A 3 10.698 -1.467 4.787 1.00 0.00 H +ATOM 45 HD23 LEU A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 46 C LEU A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 47 O LEU A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 48 N LYS A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 49 H LYS A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 50 CA LYS A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 51 HA LYS A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 52 CB LYS A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 53 HB2 LYS A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 54 HB3 LYS A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 55 CG LYS A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 56 HG2 LYS A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 57 HG3 LYS A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 58 CD LYS A 4 16.307 5.155 3.562 1.00 0.00 C +ATOM 59 HD2 LYS A 4 15.959 5.659 2.660 1.00 0.00 H +ATOM 60 HD3 LYS A 4 15.910 5.666 4.439 1.00 0.00 H +ATOM 61 CE LYS A 4 17.831 5.185 3.604 1.00 0.00 C +ATOM 62 HE2 LYS A 4 18.180 4.682 4.507 1.00 0.00 H +ATOM 63 HE3 LYS A 4 18.230 4.674 2.728 1.00 0.00 H +ATOM 64 NZ LYS A 4 18.294 6.580 3.611 1.00 0.00 N +ATOM 65 HZ1 LYS A 4 17.926 7.053 4.424 1.00 0.00 H +ATOM 66 HZ2 LYS A 4 19.304 6.599 3.640 1.00 0.00 H +ATOM 67 HZ3 LYS A 4 17.972 7.046 2.775 1.00 0.00 H +ATOM 68 C LYS A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 69 O LYS A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 70 OXT LYS A 4 15.656 1.590 4.726 1.00 0.00 O +TER 71 LYS A 4 +END diff --git a/4AA-large/test/DPQV-traj-arrays.npz b/4AA-large/test/DPQV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0f5f32d308739fa40acae6fef26347fa338f49a3 --- /dev/null +++ b/4AA-large/test/DPQV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e9fefa0e5d9de50272adcf54fca5a53a659b8b1b9099ec985b7b1582e335653 +size 1039702080 diff --git a/4AA-large/test/DPQV-traj-state0.pdb b/4AA-large/test/DPQV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c7fe33009d88f824b947500034b3a9c294e2aed4 --- /dev/null +++ b/4AA-large/test/DPQV-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.491 1.306 0.833 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.647 1.443 -0.990 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 17 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 18 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 19 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 20 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 21 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 22 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 23 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 24 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 25 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 26 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 27 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 28 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 29 N GLN A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 30 H GLN A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 31 CA GLN A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 32 HA GLN A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 33 CB GLN A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 34 HB2 GLN A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 35 HB3 GLN A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 36 CG GLN A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 37 HG2 GLN A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 38 HG3 GLN A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 39 CD GLN A 3 10.227 -1.033 3.954 1.00 0.00 C +ATOM 40 OE1 GLN A 3 9.507 -1.591 3.129 1.00 0.00 O +ATOM 41 NE2 GLN A 3 10.782 -1.676 4.985 1.00 0.00 N +ATOM 42 HE21 GLN A 3 10.615 -2.664 5.108 1.00 0.00 H +ATOM 43 HE22 GLN A 3 11.366 -1.171 5.636 1.00 0.00 H +ATOM 44 C GLN A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 45 O GLN A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 46 N VAL A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 47 H VAL A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 48 CA VAL A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 49 HA VAL A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 50 CB VAL A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 51 HB VAL A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 52 CG1 VAL A 4 13.746 4.393 4.739 1.00 0.00 C +ATOM 53 HG11 VAL A 4 14.094 3.890 5.642 1.00 0.00 H +ATOM 54 HG12 VAL A 4 14.089 5.427 4.745 1.00 0.00 H +ATOM 55 HG13 VAL A 4 12.657 4.372 4.710 1.00 0.00 H +ATOM 56 CG2 VAL A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 57 HG21 VAL A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 58 HG22 VAL A 4 16.171 4.742 3.560 1.00 0.00 H +ATOM 59 HG23 VAL A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 60 C VAL A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 61 O VAL A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 62 OXT VAL A 4 15.657 1.600 4.729 1.00 0.00 O +TER 63 VAL A 4 +END diff --git a/4AA-large/test/DQAL-traj-arrays.npz b/4AA-large/test/DQAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1213e533053ada1c4124c86aa96f4f578372f8d5 --- /dev/null +++ b/4AA-large/test/DQAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6cf8fdb72188585624db050fdbf1b98af0ced12bf3f3053a77d7c4f0bd2ff3b8 +size 1025024056 diff --git a/4AA-large/test/DQAL-traj-state0.pdb b/4AA-large/test/DQAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c356486dc76838ab1c7e7e48753272c1813fa67 --- /dev/null +++ b/4AA-large/test/DQAL-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.493 1.313 0.836 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.637 1.453 -0.984 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 26 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 27 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 28 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 29 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 30 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 39 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 50 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 51 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 52 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 53 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 54 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 55 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 56 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 58 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 59 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT LEU A 4 15.666 9.060 0.058 1.00 0.00 O +TER 62 LEU A 4 +END diff --git a/4AA-large/test/DRKK-traj-arrays.npz b/4AA-large/test/DRKK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8588a80d213674301ca039d2620ad794dbaa4b15 --- /dev/null +++ b/4AA-large/test/DRKK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:25e08d57fa396b8f883d9eb717bd445ab419899725eb1a7231014a49fb050c1a +size 1391303223 diff --git a/4AA-large/test/DRKK-traj-state0.pdb b/4AA-large/test/DRKK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1de4c31588c4c021cf90832374f9296f9ff47aec --- /dev/null +++ b/4AA-large/test/DRKK-traj-state0.pdb @@ -0,0 +1,86 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.642 1.447 -0.987 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.494 1.311 0.837 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 29 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 30 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 31 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 32 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 33 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 34 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 35 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 36 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 37 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 53 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 54 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 55 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 56 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 57 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 58 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 59 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 69 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 70 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 71 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 72 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 73 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 74 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 75 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 76 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 77 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 78 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 79 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 80 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 81 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 82 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 83 OXT LYS A 4 15.666 9.052 0.043 1.00 0.00 O +TER 84 LYS A 4 +END diff --git a/4AA-large/test/DSCQ-traj-arrays.npz b/4AA-large/test/DSCQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..36656d8f613bd99bff32bb1a68706ca8e588cdcb --- /dev/null +++ b/4AA-large/test/DSCQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3caff3762cc77876513ea26fcec55aa82af0559ccbad2fa90c747cee0329d83b +size 907792464 diff --git a/4AA-large/test/DSCQ-traj-state0.pdb b/4AA-large/test/DSCQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a9dc5048716d5df3221279c6c0e536f9bb44e2a7 --- /dev/null +++ b/4AA-large/test/DSCQ-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.484 1.304 0.826 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.649 1.447 -0.992 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 34 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 35 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 36 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 37 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 38 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 39 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 40 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 41 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 42 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 43 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 44 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 45 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 46 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 47 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 48 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 49 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 50 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 51 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 52 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT GLN A 4 15.665 9.052 0.059 1.00 0.00 O +TER 55 GLN A 4 +END diff --git a/4AA-large/test/DSDE-traj-arrays.npz b/4AA-large/test/DSDE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2675c56ea029686c3f7d59f1b519ead95deb93b8 --- /dev/null +++ b/4AA-large/test/DSDE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3b610cd275b9b6ea21f1415cc75b85ff84531f8eddf20cc473a15ecb251385d0 +size 890820146 diff --git a/4AA-large/test/DSDE-traj-state0.pdb b/4AA-large/test/DSDE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3ce66b142b6dec959e742bfdd8c5cfdca7ec2035 --- /dev/null +++ b/4AA-large/test/DSDE-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.640 1.444 -0.985 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.498 1.306 0.840 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 34 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 35 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 36 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 46 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 47 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 48 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 49 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 50 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 51 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 52 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 53 OXT GLU A 4 15.666 9.056 0.049 1.00 0.00 O +TER 54 GLU A 4 +END diff --git a/4AA-large/test/DSDG-traj-arrays.npz b/4AA-large/test/DSDG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..acbbef3c109ab2035ed816b8fcef2e95c3314577 --- /dev/null +++ b/4AA-large/test/DSDG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5fea267e4bdbf1025d18384885f5d3007c2eb6047a0dae0b7981c24860e18738 +size 757412544 diff --git a/4AA-large/test/DSDG-traj-state0.pdb b/4AA-large/test/DSDG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1b96fa01540b902d60d7bba72d96adc9dbafbb8a --- /dev/null +++ b/4AA-large/test/DSDG-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.639 1.445 -0.985 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.498 1.307 0.840 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 34 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 35 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 36 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 43 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 44 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 45 OXT GLY A 4 15.647 9.046 -0.019 1.00 0.00 O +TER 46 GLY A 4 +END diff --git a/4AA-large/test/DSSL-traj-arrays.npz b/4AA-large/test/DSSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cff09fc3fc7643f1a15b09704c024164cab9c9de --- /dev/null +++ b/4AA-large/test/DSSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b15cf27e34ec0fdc6e5c32359b83cbcdefdfab954fb8913ccdda9e67db8c29ad +size 941053534 diff --git a/4AA-large/test/DSSL-traj-state0.pdb b/4AA-large/test/DSSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..becf410eaf224fa4b4f566afc89d10fa1397408d --- /dev/null +++ b/4AA-large/test/DSSL-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.496 1.317 0.842 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.641 1.444 -0.986 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 34 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 35 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 36 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 37 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 38 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 39 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 40 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 41 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 42 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 43 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 44 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 45 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 46 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 47 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 48 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 49 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 50 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 51 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 52 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 53 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 54 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT LEU A 4 15.666 9.061 0.053 1.00 0.00 O +TER 57 LEU A 4 +END diff --git a/4AA-large/test/DTDL-traj-arrays.npz b/4AA-large/test/DTDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c4092a5e0699d185f6b403cf41f4ee940c384f82 --- /dev/null +++ b/4AA-large/test/DTDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9f7d3399ace10d193813e4150224a9fa9d573f9a4f8e463c69ec504952bf258e +size 1007472323 diff --git a/4AA-large/test/DTDL-traj-state0.pdb b/4AA-large/test/DTDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4c16ef871882674ec0b46cc29099d3658c3ee282 --- /dev/null +++ b/4AA-large/test/DTDL-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.628 1.448 -0.977 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.499 1.313 0.843 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 22 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 23 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 24 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 25 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 26 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 27 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 37 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 38 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 39 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 49 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 58 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT LEU A 4 15.667 9.066 0.039 1.00 0.00 O +TER 61 LEU A 4 +END diff --git a/4AA-large/test/DTLG-traj-arrays.npz b/4AA-large/test/DTLG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bfbcec5b3b26b324ca9f6dafb0294b29ea1210e4 --- /dev/null +++ b/4AA-large/test/DTLG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a4379536c666996a9c306b5c1b293de99d4025c13059af9b227febb49b9727fb +size 924492874 diff --git a/4AA-large/test/DTLG-traj-state0.pdb b/4AA-large/test/DTLG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..31fa108ac21cd5cfbada357127c841c4dd15078e --- /dev/null +++ b/4AA-large/test/DTLG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.496 1.315 0.841 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.628 1.454 -0.978 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 22 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 23 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 24 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 25 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 26 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 27 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 39 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 40 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 41 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 42 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 43 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 44 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 45 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.646 9.046 -0.010 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-large/test/DTPL-traj-arrays.npz b/4AA-large/test/DTPL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..675647969830e2aa127a7a600f24bd06157dd35b --- /dev/null +++ b/4AA-large/test/DTPL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:796d776002b525a82f1b0718f5cc321d24c289d9b833fa32b240702ee7bda973 +size 1039668929 diff --git a/4AA-large/test/DTPL-traj-state0.pdb b/4AA-large/test/DTPL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c2116e50390e6b5daa9fc223024f8493bf439638 --- /dev/null +++ b/4AA-large/test/DTPL-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.501 1.309 0.844 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.621 1.454 -0.973 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 22 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 23 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 24 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 25 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 26 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 27 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 31 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 32 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 33 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 34 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 35 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 36 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 37 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 38 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 39 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 40 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 41 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 42 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 43 N LEU A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 44 H LEU A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 45 CA LEU A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 46 HA LEU A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 47 CB LEU A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 48 HB2 LEU A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 49 HB3 LEU A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 50 CG LEU A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 51 HG LEU A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 52 CD1 LEU A 4 8.820 10.026 -5.103 1.00 0.00 C +ATOM 53 HD11 LEU A 4 8.222 9.119 -5.197 1.00 0.00 H +ATOM 54 HD12 LEU A 4 8.652 10.663 -5.972 1.00 0.00 H +ATOM 55 HD13 LEU A 4 9.875 9.761 -5.045 1.00 0.00 H +ATOM 56 CD2 LEU A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 57 HD21 LEU A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 58 HD22 LEU A 4 6.768 11.782 -4.787 1.00 0.00 H +ATOM 59 HD23 LEU A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 60 C LEU A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 61 O LEU A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 62 OXT LEU A 4 10.711 11.509 -3.520 1.00 0.00 O +TER 63 LEU A 4 +END diff --git a/4AA-large/test/DTST-traj-arrays.npz b/4AA-large/test/DTST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3fd8533d3c524d6b480e70f356afc2d6cb2091b1 --- /dev/null +++ b/4AA-large/test/DTST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:11786fbc2e7531b4acf8a8d3212230eb69eed7b2f371c282bae66acc8a680cd3 +size 906142060 diff --git a/4AA-large/test/DTST-traj-state0.pdb b/4AA-large/test/DTST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6e5710c16d49e39cccd92dd493194339248699e7 --- /dev/null +++ b/4AA-large/test/DTST-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-03 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.499 1.314 0.843 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.630 1.446 -0.979 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 22 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 23 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 24 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 25 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 26 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 27 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 37 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 38 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 46 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 47 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 48 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 49 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 50 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 51 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 52 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT THR A 4 15.667 9.040 0.033 1.00 0.00 O +TER 55 THR A 4 +END diff --git a/4AA-large/test/DTVA-traj-arrays.npz b/4AA-large/test/DTVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1b82276cf8051d6aff964871b4432c1c040893c6 --- /dev/null +++ b/4AA-large/test/DTVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8004f874e183ab6eadebde3576777bff8062f48c83a6e3fb4fe4730f2e7518cf +size 922690028 diff --git a/4AA-large/test/DTVA-traj-state0.pdb b/4AA-large/test/DTVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8d325571c9bc064960b9d39d9bacd25af536a3c --- /dev/null +++ b/4AA-large/test/DTVA-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.502 1.315 0.846 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.628 1.448 -0.977 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 22 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 23 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 24 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 25 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 26 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 27 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 36 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 37 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 38 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 39 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 42 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 52 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT ALA A 4 15.666 9.033 0.015 1.00 0.00 O +TER 56 ALA A 4 +END diff --git a/4AA-large/test/DVNG-traj-arrays.npz b/4AA-large/test/DVNG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..165cf45bbd32127896454ca8941202e481d188fc --- /dev/null +++ b/4AA-large/test/DVNG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e1c1a0e081f6778a7d16612e91515eefd6cca6be5216f4a511117e5581f70033 +size 872366069 diff --git a/4AA-large/test/DVNG-traj-state0.pdb b/4AA-large/test/DVNG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..179898cf9ff82fbf7f7ed3c45b96e929579d3ec7 --- /dev/null +++ b/4AA-large/test/DVNG-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.638 1.444 -0.984 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.499 1.310 0.842 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 22 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 23 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 24 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 25 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 28 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 39 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 40 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 41 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 42 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 43 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 50 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 51 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 52 OXT GLY A 4 15.647 9.046 -0.015 1.00 0.00 O +TER 53 GLY A 4 +END diff --git a/4AA-large/test/DYSV-traj-arrays.npz b/4AA-large/test/DYSV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bd870cb63b6fc384fd291cdc11d6a3cfe585dcd4 --- /dev/null +++ b/4AA-large/test/DYSV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d8ed1cb3e6609fc51afc90b39543097ae90d58be3f4a6a455f79e3e2cedba92b +size 1056122023 diff --git a/4AA-large/test/DYSV-traj-state0.pdb b/4AA-large/test/DYSV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..11a9306afa8a4c7d97d88cdef06469eeabb76048 --- /dev/null +++ b/4AA-large/test/DYSV-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.631 1.454 -0.980 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.490 1.327 0.837 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 23 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 24 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 25 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 26 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 27 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 28 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 29 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 30 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 31 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 32 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 33 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 34 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 44 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 45 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 54 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 55 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 56 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 57 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 60 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT VAL A 4 15.667 9.052 0.059 1.00 0.00 O +TER 64 VAL A 4 +END diff --git a/4AA-large/test/EAFC-traj-arrays.npz b/4AA-large/test/EAFC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..357f403151b4941f7beea5ed30c6d95f0c7d6a44 --- /dev/null +++ b/4AA-large/test/EAFC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:735650ff09352c3d6143a35569a2d32854b0fdeb9b1b455c1fc71810d1575596 +size 990013194 diff --git a/4AA-large/test/EAFC-traj-state0.pdb b/4AA-large/test/EAFC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..65d8248818da84ced8726bc159e6630db6cba30c --- /dev/null +++ b/4AA-large/test/EAFC-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.488 1.306 0.830 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.646 1.448 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 36 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 37 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 38 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 39 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 40 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 41 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 42 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 43 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 44 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 45 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 46 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 56 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 57 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT CYS A 4 15.666 9.046 0.010 1.00 0.00 O +TER 60 CYS A 4 +END diff --git a/4AA-large/test/EASS-traj-arrays.npz b/4AA-large/test/EASS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8b098cf4502f72aab24f03dad998e069c33c01f3 --- /dev/null +++ b/4AA-large/test/EASS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dc213e80773488cf1f3696d24c34608254f127d89944e75ab175a4e6b1350b77 +size 838997533 diff --git a/4AA-large/test/EASS-traj-state0.pdb b/4AA-large/test/EASS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5296f6d5ac417d6f097c55dbbc519d4d49893a7c --- /dev/null +++ b/4AA-large/test/EASS-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.644 1.431 -0.987 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.492 1.308 0.835 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 36 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 37 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 47 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 48 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 49 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 50 OXT SER A 4 15.666 9.048 0.046 1.00 0.00 O +TER 51 SER A 4 +END diff --git a/4AA-large/test/ECGA-traj-arrays.npz b/4AA-large/test/ECGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..75dc6b171411bf56f5ce13ed999e76cacdfe8a7d --- /dev/null +++ b/4AA-large/test/ECGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b9229ba37f06841c9350a24c3ba062a7b07cab1c26805acb5237eecde1ef38f7 +size 774803046 diff --git a/4AA-large/test/ECGA-traj-state0.pdb b/4AA-large/test/ECGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f6f5db560bb1368aa1b0953aec1275b0b5306021 --- /dev/null +++ b/4AA-large/test/ECGA-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.646 1.443 -0.990 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.487 1.299 0.827 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 26 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 27 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 34 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 35 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 36 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 37 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 38 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 39 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 40 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 41 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 42 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 43 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 44 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 45 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 46 OXT ALA A 4 15.694 8.963 0.022 1.00 0.00 O +TER 47 ALA A 4 +END diff --git a/4AA-large/test/EFNL-traj-arrays.npz b/4AA-large/test/EFNL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..745acfba849f1a2736148d39bb97f53e980c11fd --- /dev/null +++ b/4AA-large/test/EFNL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d5ed5ea4a55e293c4e90c688f384d9d9d018e4c433469e98b442c6b21168f9cb +size 1188572259 diff --git a/4AA-large/test/EFNL-traj-state0.pdb b/4AA-large/test/EFNL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..52ba8806d6da1f90abe57136c85153402ad0fe2d --- /dev/null +++ b/4AA-large/test/EFNL-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-03 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.491 1.307 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.648 1.439 -0.991 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 26 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 27 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 28 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 29 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 30 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 31 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 32 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 33 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 34 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 35 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 36 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 46 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 47 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 48 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 49 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 50 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 62 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 63 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 64 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 65 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 68 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT LEU A 4 15.667 9.067 0.044 1.00 0.00 O +TER 72 LEU A 4 +END diff --git a/4AA-large/test/EGTL-traj-arrays.npz b/4AA-large/test/EGTL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c09cd7b631533ba7428e177858378e122b70df68 --- /dev/null +++ b/4AA-large/test/EGTL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1cf43705ed9e9e5f369092cd34ba71384143c14ecba7098c26927d314b75c753 +size 971770734 diff --git a/4AA-large/test/EGTL-traj-state0.pdb b/4AA-large/test/EGTL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4cd1c6590214a79549238310e9eafacac706383b --- /dev/null +++ b/4AA-large/test/EGTL-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.646 1.444 -0.990 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.487 1.311 0.831 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 23 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 24 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 25 N THR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 26 H THR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 27 CA THR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 28 HA THR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 29 CB THR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 30 HB THR A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 31 CG2 THR A 3 8.210 7.705 1.244 1.00 0.00 C +ATOM 32 HG21 THR A 3 7.723 6.730 1.271 1.00 0.00 H +ATOM 33 HG22 THR A 3 7.921 8.279 2.125 1.00 0.00 H +ATOM 34 HG23 THR A 3 7.902 8.240 0.346 1.00 0.00 H +ATOM 35 OG1 THR A 3 10.126 6.817 2.411 1.00 0.00 O +ATOM 36 HG1 THR A 3 9.873 7.322 3.187 1.00 0.00 H +ATOM 37 C THR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 38 O THR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 39 N LEU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 40 H LEU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 41 CA LEU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 42 HA LEU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 43 CB LEU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 44 HB2 LEU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 45 HB3 LEU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 46 CG LEU A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 47 HG LEU A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 48 CD1 LEU A 4 16.362 6.382 0.063 1.00 0.00 C +ATOM 49 HD11 LEU A 4 16.026 5.345 0.055 1.00 0.00 H +ATOM 50 HD12 LEU A 4 17.451 6.411 0.090 1.00 0.00 H +ATOM 51 HD13 LEU A 4 15.963 6.886 0.944 1.00 0.00 H +ATOM 52 CD2 LEU A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 53 HD21 LEU A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 54 HD22 LEU A 4 17.512 6.412 -2.400 1.00 0.00 H +ATOM 55 HD23 LEU A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 56 C LEU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 57 O LEU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 58 OXT LEU A 4 15.601 9.158 0.057 1.00 0.00 O +TER 59 LEU A 4 +END diff --git a/4AA-large/test/EGVL-traj-arrays.npz b/4AA-large/test/EGVL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..85fb16446b9d2c35bda651a4d9a400a9b70d046b --- /dev/null +++ b/4AA-large/test/EGVL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:783381af95a7d0305538cfec0eb4adde49a3608818be6245fc792c2fc412a926 +size 1004796912 diff --git a/4AA-large/test/EGVL-traj-state0.pdb b/4AA-large/test/EGVL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..72400b3be2d6099d81e9097d97a48ec8450ccf82 --- /dev/null +++ b/4AA-large/test/EGVL-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.638 1.453 -0.985 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.493 1.300 0.833 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 23 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 24 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 25 N VAL A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 26 H VAL A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 27 CA VAL A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 28 HA VAL A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 29 CB VAL A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 30 HB VAL A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 3 10.153 6.770 2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 3 11.235 6.636 2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 3 9.865 7.344 3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 3 9.667 5.795 2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 3 10.116 9.457 2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 39 C VAL A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 40 O VAL A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 41 N LEU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 42 H LEU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 43 CA LEU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 44 HA LEU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 45 CB LEU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 48 CG LEU A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 49 HG LEU A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 4 16.362 6.382 0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 4 16.026 5.345 0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 4 17.451 6.411 0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 4 15.963 6.886 0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 4 17.512 6.412 -2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 58 C LEU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 59 O LEU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 60 OXT LEU A 4 15.602 9.159 0.052 1.00 0.00 O +TER 61 LEU A 4 +END diff --git a/4AA-large/test/EHGT-traj-arrays.npz b/4AA-large/test/EHGT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ab0e5dce5dc620b1ea3b82ee919484b1f87eb8ba --- /dev/null +++ b/4AA-large/test/EHGT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:efefb57e3cc6999ae20d0295b25a729e7e7d37d25d26fa7edccd1ad757727c19 +size 941535861 diff --git a/4AA-large/test/EHGT-traj-state0.pdb b/4AA-large/test/EHGT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..db637a3c9fceaaec3c01d6d3c62dea6b9c205227 --- /dev/null +++ b/4AA-large/test/EHGT-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.641 1.449 -0.987 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.493 1.307 0.835 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 26 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 27 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 28 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 29 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 30 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 31 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 32 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 33 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 40 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 41 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 42 N THR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 43 H THR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 44 CA THR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 45 HA THR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 46 CB THR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 47 HB THR A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 48 CG2 THR A 4 13.878 5.475 -1.244 1.00 0.00 C +ATOM 49 HG21 THR A 4 12.788 5.473 -1.271 1.00 0.00 H +ATOM 50 HG22 THR A 4 14.264 4.962 -2.125 1.00 0.00 H +ATOM 51 HG23 THR A 4 14.220 4.962 -0.346 1.00 0.00 H +ATOM 52 OG1 THR A 4 13.934 7.587 -2.411 1.00 0.00 O +ATOM 53 HG1 THR A 4 14.274 7.135 -3.187 1.00 0.00 H +ATOM 54 C THR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 55 O THR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 56 OXT THR A 4 15.695 8.971 0.038 1.00 0.00 O +TER 57 THR A 4 +END diff --git a/4AA-large/test/EIEK-traj-state0.pdb b/4AA-large/test/EIEK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0cc30b5ac37110317dc4f2eb7246204c927af829 --- /dev/null +++ b/4AA-large/test/EIEK-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.659 1.441 -0.998 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.474 1.310 0.817 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 23 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 24 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 25 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 26 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 27 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 28 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 29 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 30 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 31 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 32 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 33 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 34 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 35 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 45 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 46 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 47 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 48 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 49 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 50 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 66 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 67 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 68 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 69 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 70 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 71 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 72 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT LYS A 4 15.666 9.052 0.049 1.00 0.00 O +TER 75 LYS A 4 +END diff --git a/4AA-large/test/EITG-traj-arrays.npz b/4AA-large/test/EITG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..04eb3b25e43c4b8be18da36033c3fc1c85c81751 --- /dev/null +++ b/4AA-large/test/EITG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:963330031d3f5196f58a0f46096728fd05b6d1f31cc636b7510ee3f76ecb7dd9 +size 974306233 diff --git a/4AA-large/test/EITG-traj-state0.pdb b/4AA-large/test/EITG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2cf1b60a7e6ed89085b2ee452acb8546b247ca90 --- /dev/null +++ b/4AA-large/test/EITG-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.634 1.441 -0.982 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.494 1.305 0.836 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 23 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 24 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 25 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 26 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 27 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 28 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 29 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 30 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 31 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 32 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 33 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 34 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 35 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 44 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 45 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 46 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 47 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 48 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 49 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 56 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 57 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 58 OXT GLY A 4 15.647 9.040 -0.002 1.00 0.00 O +TER 59 GLY A 4 +END diff --git a/4AA-large/test/EKDN-traj-arrays.npz b/4AA-large/test/EKDN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..40145be2d72276155e38f31b5b16a4b353d898a4 --- /dev/null +++ b/4AA-large/test/EKDN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e27fce42d056ad7051628494b4d5e4350c2ae224c4577573555d11d7fc2280e +size 1107698845 diff --git a/4AA-large/test/EKDN-traj-state0.pdb b/4AA-large/test/EKDN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c375dd7b184cb0d1c8f5fec4ebd808783d352325 --- /dev/null +++ b/4AA-large/test/EKDN-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.304 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.646 1.448 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 32 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 33 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 34 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 35 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 36 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 37 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 38 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 48 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 49 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 50 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 60 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 61 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 62 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 63 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 64 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT ASN A 4 15.664 9.069 0.052 1.00 0.00 O +TER 67 ASN A 4 +END diff --git a/4AA-large/test/EKDV-traj-arrays.npz b/4AA-large/test/EKDV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fc36c0c861fd099f3cc11ba0c043ea571e73b87f --- /dev/null +++ b/4AA-large/test/EKDV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0a3fe02c8f146f04f6e5e1d64b0f66ce162a1ce9fd70e92dbd9d89864af77614 +size 1138554194 diff --git a/4AA-large/test/EKDV-traj-state0.pdb b/4AA-large/test/EKDV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5eeecd6fea26be981895b4446e334e444d06f2b7 --- /dev/null +++ b/4AA-large/test/EKDV-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.493 1.305 0.835 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.647 1.443 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 32 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 33 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 34 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 35 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 36 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 37 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 38 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 48 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 49 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 50 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 59 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 60 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 61 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 62 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 65 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 66 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT VAL A 4 15.667 9.055 0.046 1.00 0.00 O +TER 69 VAL A 4 +END diff --git a/4AA-large/test/EKKL-traj-arrays.npz b/4AA-large/test/EKKL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e636366b5207413215ed63fbcca78979be7f0881 --- /dev/null +++ b/4AA-large/test/EKKL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d642939fa6e7b4dcd147fdbb5805830bf84cc43969fef4ed3dea7d68d83d945d +size 1356937773 diff --git a/4AA-large/test/EKKL-traj-state0.pdb b/4AA-large/test/EKKL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..db7086f1e0be004a640d737d70b1eb3309b82eee --- /dev/null +++ b/4AA-large/test/EKKL-traj-state0.pdb @@ -0,0 +1,84 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.631 1.451 -0.980 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.500 1.307 0.842 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 32 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 33 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 34 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 35 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 36 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 37 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 38 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 52 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 53 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 54 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 55 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 56 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 57 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 58 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 59 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 60 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 69 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 70 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 71 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 72 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 73 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 74 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 75 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 76 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 77 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 78 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 79 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 80 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 81 OXT LEU A 4 15.667 9.062 0.036 1.00 0.00 O +TER 82 LEU A 4 +END diff --git a/4AA-large/test/ELGS-traj-arrays.npz b/4AA-large/test/ELGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0c6e281cc840e1c1b67b540e5f9b2ef3f87188d4 --- /dev/null +++ b/4AA-large/test/ELGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e36a341ec98d14a4c0f03d4d234f4f0df0509ddb023e6942ac478ac82422248f +size 922690905 diff --git a/4AA-large/test/ELGS-traj-state0.pdb b/4AA-large/test/ELGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ad8e695fb4c10f1af7e8097b870784d1179d065 --- /dev/null +++ b/4AA-large/test/ELGS-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.490 1.304 0.832 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.646 1.444 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 28 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 29 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 30 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 31 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 32 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 34 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 42 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 43 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 44 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 45 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 46 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 47 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 48 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 49 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 50 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 51 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 52 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 53 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 54 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 55 OXT SER A 4 15.694 8.978 0.052 1.00 0.00 O +TER 56 SER A 4 +END diff --git a/4AA-large/test/EMVG-traj-arrays.npz b/4AA-large/test/EMVG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0ecc729af57ddda71cb6a054290714470ea756b1 --- /dev/null +++ b/4AA-large/test/EMVG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9f9eeaa382ce74da09d6ba44037f8b2c2177b8314bced69d58e97bbd46d7dd21 +size 974947656 diff --git a/4AA-large/test/EMVG-traj-state0.pdb b/4AA-large/test/EMVG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a0fda0e45ac5bf0599189a0d6f6a069427142d06 --- /dev/null +++ b/4AA-large/test/EMVG-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.490 1.301 0.831 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.644 1.447 -0.989 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 29 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 30 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 31 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 32 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 33 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 42 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 43 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 44 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 45 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 48 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 56 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 57 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 58 OXT GLY A 4 15.647 9.042 -0.006 1.00 0.00 O +TER 59 GLY A 4 +END diff --git a/4AA-large/test/ERQW-traj-arrays.npz b/4AA-large/test/ERQW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f8e0c2361f33a7051b72d234ed31a121556bd775 --- /dev/null +++ b/4AA-large/test/ERQW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d15b9c362ca421045c622fe7e44e56ca4cf8e760927df57752bde309731601be +size 1390188367 diff --git a/4AA-large/test/ERQW-traj-state0.pdb b/4AA-large/test/ERQW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7e2f79000cbdad9b4089759009da8d58da998633 --- /dev/null +++ b/4AA-large/test/ERQW-traj-state0.pdb @@ -0,0 +1,86 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.639 1.448 -0.986 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.490 1.313 0.835 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 32 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 33 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 34 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 35 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 36 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 37 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 38 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 39 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 40 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 53 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 54 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 55 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 56 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 57 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 67 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 68 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 69 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 70 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 71 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 72 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 73 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 74 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 75 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 76 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 77 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 78 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 79 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 80 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 81 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 82 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 83 OXT TRP A 4 15.656 9.066 0.020 1.00 0.00 O +TER 84 TRP A 4 +END diff --git a/4AA-large/test/ESAQ-traj-arrays.npz b/4AA-large/test/ESAQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..73cc49d474cbac858e602046d7df032a6d5072fd --- /dev/null +++ b/4AA-large/test/ESAQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e86c81e6d32b88bc34bb76eb6c2d80ca4fa167b9b19aebf67d17b1c5122ffdec +size 941166145 diff --git a/4AA-large/test/ESAQ-traj-state0.pdb b/4AA-large/test/ESAQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4e6aeca97d8ab6714f3fa6f4d7f5053b12a514ff --- /dev/null +++ b/4AA-large/test/ESAQ-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.306 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.647 1.444 -0.991 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 47 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 48 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 49 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 50 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 51 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 52 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 53 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 54 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT GLN A 4 15.665 9.049 0.066 1.00 0.00 O +TER 57 GLN A 4 +END diff --git a/4AA-large/test/ESKD-traj-arrays.npz b/4AA-large/test/ESKD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..80aef5a876113485af82f5a0f24947275706b14c --- /dev/null +++ b/4AA-large/test/ESKD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cf3214fc5ba46876a63d082fc473038a29bb9e9afe4041f962b9cf4e9b8c609c +size 1056778124 diff --git a/4AA-large/test/ESKD-traj-state0.pdb b/4AA-large/test/ESKD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b81d26239b72d10ecc34f1fc2784191cfddcb0f2 --- /dev/null +++ b/4AA-large/test/ESKD-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.624 1.441 -0.974 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.506 1.301 0.847 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 40 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 41 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 42 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 43 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 44 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 45 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 46 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 47 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 48 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 49 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 59 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 60 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 61 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ASP A 4 15.664 9.059 0.077 1.00 0.00 O +TER 64 ASP A 4 +END diff --git a/4AA-large/test/ESMP-traj-arrays.npz b/4AA-large/test/ESMP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5b3b38c2e6e245cae0078879cb2a36943de2e779 --- /dev/null +++ b/4AA-large/test/ESMP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5f1d266de4c62ef149d0c1954ab40e804faf099372bdd6c8c541b4154e34f492 +size 1006546686 diff --git a/4AA-large/test/ESMP-traj-state0.pdb b/4AA-large/test/ESMP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4291ba7dd0fc74a4c7db97587ba3cda72f53c9f0 --- /dev/null +++ b/4AA-large/test/ESMP-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.498 1.299 0.838 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.650 1.447 -0.993 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 40 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 41 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 42 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 43 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 44 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 48 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 49 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 50 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 51 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 52 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 53 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 54 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 55 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 56 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 57 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 58 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 59 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 60 OXT PRO A 4 15.666 7.082 1.226 1.00 0.00 O +TER 61 PRO A 4 +END diff --git a/4AA-large/test/ESVK-traj-state0.pdb b/4AA-large/test/ESVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cac0120603b27a26cf6f2947b81ec77e224173a2 --- /dev/null +++ b/4AA-large/test/ESVK-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.648 1.442 -0.991 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.489 1.306 0.831 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 36 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 37 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 38 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 39 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 42 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 55 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 56 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 57 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 58 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 59 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 60 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 61 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 62 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 63 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 64 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 65 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT LYS A 4 15.665 9.051 0.058 1.00 0.00 O +TER 68 LYS A 4 +END diff --git a/4AA-large/test/EVMA-traj-arrays.npz b/4AA-large/test/EVMA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dd48fba11f90ff6c39876c6ed902da9af3c6e44c --- /dev/null +++ b/4AA-large/test/EVMA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c05b41336d644fc0ed73cd478507f520e25d27c94ee5def22a2121f67a40e624 +size 1023433117 diff --git a/4AA-large/test/EVMA-traj-state0.pdb b/4AA-large/test/EVMA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e11fda6b78fdfaf57e0c5184984b2317a540775c --- /dev/null +++ b/4AA-large/test/EVMA-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.494 1.301 0.835 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.441 -0.988 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 25 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 26 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 27 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 28 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 29 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 31 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 45 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 46 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 47 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 48 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 49 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 58 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ALA A 4 15.666 9.033 0.002 1.00 0.00 O +TER 62 ALA A 4 +END diff --git a/4AA-large/test/EVRI-traj-state0.pdb b/4AA-large/test/EVRI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb111eb03a67f61adcde37ede70d7249e1b8ed9b --- /dev/null +++ b/4AA-large/test/EVRI-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.651 1.436 -0.993 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.485 1.305 0.827 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 25 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 26 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 27 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 28 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 29 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 31 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 48 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 49 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 50 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 51 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 52 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 53 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 54 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 55 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 56 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 63 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 64 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 65 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 66 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 67 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 68 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 69 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 70 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 71 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 72 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 73 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 74 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 75 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT ILE A 4 15.667 9.053 0.047 1.00 0.00 O +TER 78 ILE A 4 +END diff --git a/4AA-large/test/FAEY-traj-state0.pdb b/4AA-large/test/FAEY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6439e3788e261f3c5a82bac1e73058eb4c42249b --- /dev/null +++ b/4AA-large/test/FAEY-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.506 1.307 0.848 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.628 1.440 -0.976 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 30 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 42 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 43 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 44 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 45 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 46 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 56 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 57 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 58 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 59 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 60 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 61 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 62 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 63 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 64 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 65 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 66 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 67 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT TYR A 4 15.661 9.067 0.060 1.00 0.00 O +TER 70 TYR A 4 +END diff --git a/4AA-large/test/FAFG-traj-arrays.npz b/4AA-large/test/FAFG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bf77618719749cad656b001ade58d5962bf2c0b3 --- /dev/null +++ b/4AA-large/test/FAFG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cd3b1c620647e225accb377f32e5009fd690b7147bd5193dd836fb490322c48e +size 1004385709 diff --git a/4AA-large/test/FAFG-traj-state0.pdb b/4AA-large/test/FAFG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a8098f3d6435f14427ba0f4ffe930a1f27272194 --- /dev/null +++ b/4AA-large/test/FAFG-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.493 1.305 0.835 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.643 1.443 -0.987 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 30 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 41 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 42 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 43 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 44 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 45 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 46 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 47 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 48 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 49 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 50 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 51 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 58 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 59 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 60 OXT GLY A 4 15.647 9.043 -0.040 1.00 0.00 O +TER 61 GLY A 4 +END diff --git a/4AA-large/test/FALS-traj-arrays.npz b/4AA-large/test/FALS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cb2020b0e25ad52c53b2f32dba93c4b558cd34b0 --- /dev/null +++ b/4AA-large/test/FALS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e2e442edab4a6466b51da8f3ea108b220785c387c3247e713266d1ca0b6ee167 +size 1056858627 diff --git a/4AA-large/test/FALS-traj-state0.pdb b/4AA-large/test/FALS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7742189ecac4cd8b4ecf54e175e2e7f548a32fc5 --- /dev/null +++ b/4AA-large/test/FALS-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.643 1.442 -0.988 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.493 1.308 0.836 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 30 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 43 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 44 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 45 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 46 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 48 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 49 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 60 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 61 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT SER A 4 15.666 9.052 0.042 1.00 0.00 O +TER 64 SER A 4 +END diff --git a/4AA-large/test/FGES-traj-arrays.npz b/4AA-large/test/FGES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..caf7b2483e642220c52ddad3116b6b417df08632 --- /dev/null +++ b/4AA-large/test/FGES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:218eb1628880b5765595db7b6d84ada2ac2080357afc7c03df36c78ce7191098 +size 939959874 diff --git a/4AA-large/test/FGES-traj-state0.pdb b/4AA-large/test/FGES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..da87e2d79e4e082d868dfd64ca98e08df7991302 --- /dev/null +++ b/4AA-large/test/FGES-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.648 1.444 -0.990 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.491 1.306 0.834 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 28 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 29 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 30 N GLU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 31 H GLU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 32 CA GLU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 33 HA GLU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 34 CB GLU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 35 HB2 GLU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 36 HB3 GLU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 37 CG GLU A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 38 HG2 GLU A 3 11.479 8.736 1.186 1.00 0.00 H +ATOM 39 HG3 GLU A 3 10.090 9.404 0.296 1.00 0.00 H +ATOM 40 CD GLU A 3 9.994 9.673 2.429 1.00 0.00 C +ATOM 41 OE1 GLU A 3 10.716 9.556 3.454 1.00 0.00 O +ATOM 42 OE2 GLU A 3 8.967 10.397 2.334 1.00 0.00 O +ATOM 43 C GLU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 44 O GLU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 45 N SER A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 46 H SER A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 47 CA SER A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 48 HA SER A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 49 CB SER A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 50 HB2 SER A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 51 HB3 SER A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 52 OG SER A 4 15.770 7.086 -1.197 1.00 0.00 O +ATOM 53 HG SER A 4 16.121 6.642 -1.973 1.00 0.00 H +ATOM 54 C SER A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 55 O SER A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 56 OXT SER A 4 15.602 9.147 0.037 1.00 0.00 O +TER 57 SER A 4 +END diff --git a/4AA-large/test/FGNY-traj-arrays.npz b/4AA-large/test/FGNY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cd34f34cd49d1936288ba74167a2a8a2124b984a --- /dev/null +++ b/4AA-large/test/FGNY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1f72ed096a999d1c66a9a447728b380fa72af43efe23208359b13f9cf83df407 +size 1090015360 diff --git a/4AA-large/test/FGNY-traj-state0.pdb b/4AA-large/test/FGNY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4e651521f7f64e0cb3f55d2e25a50365f2f41460 --- /dev/null +++ b/4AA-large/test/FGNY-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.646 1.440 -0.990 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.491 1.304 0.832 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 28 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 29 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 30 N ASN A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 31 H ASN A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 32 CA ASN A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 33 HA ASN A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 34 CB ASN A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 35 HB2 ASN A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 36 HB3 ASN A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 37 CG ASN A 3 10.383 8.890 1.232 1.00 0.00 C +ATOM 38 OD1 ASN A 3 11.131 9.222 0.315 1.00 0.00 O +ATOM 39 ND2 ASN A 3 10.105 9.687 2.266 1.00 0.00 N +ATOM 40 HD21 ASN A 3 10.517 10.608 2.315 1.00 0.00 H +ATOM 41 HD22 ASN A 3 9.483 9.366 2.994 1.00 0.00 H +ATOM 42 C ASN A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 43 O ASN A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 44 N TYR A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 45 H TYR A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 46 CA TYR A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 47 HA TYR A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 48 CB TYR A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 49 HB2 TYR A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 50 HB3 TYR A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 51 CG TYR A 4 15.850 7.088 -1.195 1.00 0.00 C +ATOM 52 CD1 TYR A 4 16.592 6.501 -2.227 1.00 0.00 C +ATOM 53 HD1 TYR A 4 16.080 6.015 -3.058 1.00 0.00 H +ATOM 54 CE1 TYR A 4 17.991 6.538 -2.193 1.00 0.00 C +ATOM 55 HE1 TYR A 4 18.568 6.081 -2.997 1.00 0.00 H +ATOM 56 CZ TYR A 4 18.648 7.162 -1.126 1.00 0.00 C +ATOM 57 OH TYR A 4 20.008 7.198 -1.092 1.00 0.00 O +ATOM 58 HH TYR A 4 20.413 6.766 -1.848 1.00 0.00 H +ATOM 59 CE2 TYR A 4 17.907 7.749 -0.094 1.00 0.00 C +ATOM 60 HE2 TYR A 4 18.419 8.235 0.737 1.00 0.00 H +ATOM 61 CD2 TYR A 4 16.508 7.712 -0.128 1.00 0.00 C +ATOM 62 HD2 TYR A 4 15.931 8.169 0.676 1.00 0.00 H +ATOM 63 C TYR A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 64 O TYR A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 65 OXT TYR A 4 15.596 9.168 0.060 1.00 0.00 O +TER 66 TYR A 4 +END diff --git a/4AA-large/test/FIAK-traj-arrays.npz b/4AA-large/test/FIAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..914525694f69c1e929d8705f25edcaa7b6b0a164 --- /dev/null +++ b/4AA-large/test/FIAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5a18bcae387ed710c67bd6c2e111860a3bf0ff76df9b0ef813bfcfc9ad8e0245 +size 1241221470 diff --git a/4AA-large/test/FIAK-traj-state0.pdb b/4AA-large/test/FIAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..62a947924368ae60b48ce75a75b0b46fe5bfa50c --- /dev/null +++ b/4AA-large/test/FIAK-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.638 1.439 -0.983 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.495 1.301 0.835 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 28 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 29 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 30 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 31 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 32 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 33 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 34 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 35 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 36 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 37 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 38 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 39 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 40 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 66 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 67 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 68 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 69 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 70 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 71 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 72 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT LYS A 4 15.665 9.049 0.063 1.00 0.00 O +TER 75 LYS A 4 +END diff --git a/4AA-large/test/FICI-traj-arrays.npz b/4AA-large/test/FICI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fc2369eabc287dfe1ff81635f958d471d0694e52 --- /dev/null +++ b/4AA-large/test/FICI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:911fe1c54738adae2f70424f4afd099ecc22d00d37fe46642f8917bf4257e0d7 +size 1207322164 diff --git a/4AA-large/test/FICI-traj-state0.pdb b/4AA-large/test/FICI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ae8aef97bcd828f9109a440507d9dec58d06c8dd --- /dev/null +++ b/4AA-large/test/FICI-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.491 1.317 0.836 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.642 1.442 -0.987 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 28 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 29 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 30 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 31 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 32 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 33 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 34 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 35 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 36 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 37 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 38 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 39 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 40 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 50 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 51 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 58 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 59 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 60 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 61 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 62 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 63 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 64 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 65 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 66 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 67 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 68 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 69 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 70 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ILE A 4 15.666 9.052 0.063 1.00 0.00 O +TER 73 ILE A 4 +END diff --git a/4AA-large/test/FIGE-traj-arrays.npz b/4AA-large/test/FIGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a767b89beab513cbc52ad81b125ed6dcaeda3ce5 --- /dev/null +++ b/4AA-large/test/FIGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2ce9baa3bc469f8b9418ba25494ec7d259b3506e184be88b6a15eed80a0d0bb4 +size 1072355548 diff --git a/4AA-large/test/FIGE-traj-state0.pdb b/4AA-large/test/FIGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..24a98fa332ca5eda122a2726aa8db5024968b4b0 --- /dev/null +++ b/4AA-large/test/FIGE-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.639 1.434 -0.984 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.496 1.304 0.838 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 28 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 29 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 30 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 31 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 32 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 33 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 34 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 35 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 36 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 37 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 38 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 39 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 40 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 47 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 48 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 49 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 50 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 51 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 52 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 53 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 54 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 55 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 56 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 57 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 58 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 59 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 60 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 61 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 62 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 63 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 64 OXT GLU A 4 15.694 8.981 0.068 1.00 0.00 O +TER 65 GLU A 4 +END diff --git a/4AA-large/test/FIYG-traj-arrays.npz b/4AA-large/test/FIYG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..143dfed0093cd145a3deae3f8e4f2e82f139c50f --- /dev/null +++ b/4AA-large/test/FIYG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5cd845d2a778aaf3a1319f943981ce71df322df5f6a8bd03d87b080ee4955dd9 +size 1173351281 diff --git a/4AA-large/test/FIYG-traj-state0.pdb b/4AA-large/test/FIYG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..87ad34c947480a66d6e538fa95003dc136adb85d --- /dev/null +++ b/4AA-large/test/FIYG-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.500 1.297 0.840 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.630 1.446 -0.979 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 28 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 29 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 30 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 31 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 32 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 33 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 34 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 35 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 36 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 37 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 38 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 39 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 40 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 50 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 51 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 52 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 53 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 54 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 55 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 56 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 57 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 58 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 59 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 60 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 61 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 68 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 69 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 70 OXT GLY A 4 15.647 9.041 -0.045 1.00 0.00 O +TER 71 GLY A 4 +END diff --git a/4AA-large/test/FKEH-traj-arrays.npz b/4AA-large/test/FKEH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6307faf937784a48d1b30a7d950f2f73bce40dec --- /dev/null +++ b/4AA-large/test/FKEH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:46ad6a0462523a9fe85bf33c42c3850bcbb3c52447585724ff9ce911550a87b4 +size 1290417428 diff --git a/4AA-large/test/FKEH-traj-state0.pdb b/4AA-large/test/FKEH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..02abf96190584e394762c0a8e5b36bb3150a2f7f --- /dev/null +++ b/4AA-large/test/FKEH-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.483 1.300 0.823 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.654 1.441 -0.995 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 36 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 37 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 38 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 39 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 40 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 41 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 42 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 43 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 44 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 45 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 46 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 47 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 48 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 49 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 50 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 51 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 52 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 53 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 54 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 55 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 56 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 57 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 58 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 68 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 69 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 70 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 71 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 72 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 73 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 74 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 75 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT HIS A 4 15.662 9.062 0.070 1.00 0.00 O +TER 78 HIS A 4 +END diff --git a/4AA-large/test/FKSY-traj-state0.pdb b/4AA-large/test/FKSY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8a01b4c85b618ee8881002b5044eb46b9e3c6b26 --- /dev/null +++ b/4AA-large/test/FKSY-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.635 1.424 -0.981 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.502 1.305 0.844 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 36 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 37 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 38 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 39 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 40 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 41 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 42 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 43 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 44 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 45 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 46 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 47 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 48 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 49 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 50 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 51 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 52 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 53 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 54 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 64 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 65 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 66 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 67 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 68 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 69 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 70 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 71 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 72 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 73 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 74 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 75 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT TYR A 4 15.661 9.066 0.070 1.00 0.00 O +TER 78 TYR A 4 +END diff --git a/4AA-large/test/FKVP-traj-arrays.npz b/4AA-large/test/FKVP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cb117b14b76c587107fb589fb08a3518058263b2 --- /dev/null +++ b/4AA-large/test/FKVP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d0265a2eec60f69afa673aa765c1fb9bc2078be164fde25610d0a130e8507759 +size 1257369489 diff --git a/4AA-large/test/FKVP-traj-state0.pdb b/4AA-large/test/FKVP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e18d520f78f462e8a026df05f991c39f3d01714b --- /dev/null +++ b/4AA-large/test/FKVP-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.642 1.440 -0.987 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.492 1.305 0.835 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 36 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 37 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 38 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 39 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 40 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 41 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 42 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 43 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 44 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 45 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 46 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 47 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 48 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 49 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 50 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 51 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 52 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 53 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 54 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 55 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 56 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 57 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 58 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 59 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 63 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 64 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 65 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 66 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 67 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 68 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 69 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 70 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 71 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 72 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 73 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 74 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 75 OXT PRO A 4 15.666 7.078 1.227 1.00 0.00 O +TER 76 PRO A 4 +END diff --git a/4AA-large/test/FMKN-traj-arrays.npz b/4AA-large/test/FMKN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2bfe186f584bd757ae30daa2511f50607428518b --- /dev/null +++ b/4AA-large/test/FMKN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:75e059b1210c2a16e3672908cb91a0c2c580609621a242b9426b346edfda1466 +size 1273969641 diff --git a/4AA-large/test/FMKN-traj-state0.pdb b/4AA-large/test/FMKN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6fb70b9685f55d28401aa2320b326e8196c20bef --- /dev/null +++ b/4AA-large/test/FMKN-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.639 1.445 -0.985 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.494 1.302 0.836 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 34 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 35 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 36 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 37 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 38 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 52 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 53 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 54 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 55 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 56 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 57 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 58 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 59 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 60 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 69 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 70 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 71 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 72 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 73 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 74 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT ASN A 4 15.664 9.065 0.048 1.00 0.00 O +TER 77 ASN A 4 +END diff --git a/4AA-large/test/FNIG-traj-arrays.npz b/4AA-large/test/FNIG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ca26d7fe52948dc0666ec98a271433488aa5a273 --- /dev/null +++ b/4AA-large/test/FNIG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d01b65eb0e820428642eef616d17c0addfc7be5fcdfda7655242e05a3dcbad04 +size 1057421721 diff --git a/4AA-large/test/FNIG-traj-state0.pdb b/4AA-large/test/FNIG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0ca12444cb5d9e39544e1f3e1d2f0d58aaaab2a7 --- /dev/null +++ b/4AA-large/test/FNIG-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.637 1.444 -0.984 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.493 1.302 0.834 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 31 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 32 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 33 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 34 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 35 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 42 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 43 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 44 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 45 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 46 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 47 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 48 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 49 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 50 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 51 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 52 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 53 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 54 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 61 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 62 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 63 OXT GLY A 4 15.647 9.043 -0.010 1.00 0.00 O +TER 64 GLY A 4 +END diff --git a/4AA-large/test/FQGK-traj-arrays.npz b/4AA-large/test/FQGK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1d27328953a9dab5f045028024986bd161a31842 --- /dev/null +++ b/4AA-large/test/FQGK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:06d4e54063834c2eecab24f45a519915302f6a93198729a308ce9a7ce8957021 +size 1158636230 diff --git a/4AA-large/test/FQGK-traj-state0.pdb b/4AA-large/test/FQGK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e872f2616cc1bb2a1d1b6b704855929c3289bea1 --- /dev/null +++ b/4AA-large/test/FQGK-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.493 1.309 0.836 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.640 1.441 -0.985 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 34 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 35 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 36 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 37 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 38 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 45 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 46 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 47 N LYS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 48 H LYS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 49 CA LYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 50 HA LYS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 51 CB LYS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 52 HB2 LYS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 53 HB3 LYS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 54 CG LYS A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 55 HG2 LYS A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 56 HG3 LYS A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 57 CD LYS A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 58 HD2 LYS A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 59 HD3 LYS A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 60 CE LYS A 4 17.972 6.202 -2.389 1.00 0.00 C +ATOM 61 HE2 LYS A 4 18.334 7.231 -2.380 1.00 0.00 H +ATOM 62 HE3 LYS A 4 18.315 5.689 -1.491 1.00 0.00 H +ATOM 63 NZ LYS A 4 18.493 5.510 -3.577 1.00 0.00 N +ATOM 64 HZ1 LYS A 4 18.176 5.986 -4.410 1.00 0.00 H +ATOM 65 HZ2 LYS A 4 19.503 5.512 -3.552 1.00 0.00 H +ATOM 66 HZ3 LYS A 4 18.159 4.557 -3.585 1.00 0.00 H +ATOM 67 C LYS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 68 O LYS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 69 OXT LYS A 4 15.693 8.980 0.064 1.00 0.00 O +TER 70 LYS A 4 +END diff --git a/4AA-large/test/FSLY-traj-state0.pdb b/4AA-large/test/FSLY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7ee60aa4eea4473add837ecf0c8b6e5196fbee77 --- /dev/null +++ b/4AA-large/test/FSLY-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.647 1.436 -0.990 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.490 1.310 0.833 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 31 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 32 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 61 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 62 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 63 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 64 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 65 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 66 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 67 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 68 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 69 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 70 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 71 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 72 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT TYR A 4 15.661 9.070 0.065 1.00 0.00 O +TER 75 TYR A 4 +END diff --git a/4AA-large/test/FVGQ-traj-arrays.npz b/4AA-large/test/FVGQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f5fd76395d698c514d29cc9bde7afaf4af87d69c --- /dev/null +++ b/4AA-large/test/FVGQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1914e57de02e948dfdaaa660d4fda8c08788ddd0ce81c2b4d3cb3fcf56067fed +size 1055758195 diff --git a/4AA-large/test/FVGQ-traj-state0.pdb b/4AA-large/test/FVGQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d33c6993aef338528d8e6bf77d83367c9eb583b8 --- /dev/null +++ b/4AA-large/test/FVGQ-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.499 1.308 0.842 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.637 1.438 -0.983 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 30 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 31 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 32 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 33 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 34 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 36 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 37 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 44 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 45 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 46 N GLN A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 47 H GLN A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 48 CA GLN A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 49 HA GLN A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 50 CB GLN A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 51 HB2 GLN A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 52 HB3 GLN A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 53 CG GLN A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 54 HG2 GLN A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 55 HG3 GLN A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 56 CD GLN A 4 16.487 6.208 -2.410 1.00 0.00 C +ATOM 57 OE1 GLN A 4 15.745 5.725 -3.263 1.00 0.00 O +ATOM 58 NE2 GLN A 4 17.818 6.147 -2.488 1.00 0.00 N +ATOM 59 HE21 GLN A 4 18.254 5.687 -3.275 1.00 0.00 H +ATOM 60 HE22 GLN A 4 18.383 6.560 -1.760 1.00 0.00 H +ATOM 61 C GLN A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 62 O GLN A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 63 OXT GLN A 4 15.693 8.981 0.067 1.00 0.00 O +TER 64 GLN A 4 +END diff --git a/4AA-large/test/GADI-traj-arrays.npz b/4AA-large/test/GADI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..809d2951cc6c7aa6a2f7f0b652e4b51772227071 --- /dev/null +++ b/4AA-large/test/GADI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:18e58b7d80c2813b307f91a2e62220bdd2172be0df14d4b4fa5d788998418971 +size 857231576 diff --git a/4AA-large/test/GADI-traj-state0.pdb b/4AA-large/test/GADI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb7025270f84328895b692a0d3c560a345bcb72e --- /dev/null +++ b/4AA-large/test/GADI-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.566 1.442 -0.928 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.573 1.436 0.932 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ALA A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ALA A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ALA A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ALA A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ALA A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB1 ALA A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 16 HB2 ALA A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 17 HB3 ALA A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 18 C ALA A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 19 O ALA A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 20 N ASP A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 21 H ASP A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 22 CA ASP A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 23 HA ASP A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 24 CB ASP A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 27 CG ASP A 3 10.539 8.770 1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 3 9.945 9.721 0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 3 11.673 8.837 1.741 1.00 0.00 O +ATOM 30 C ASP A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 31 O ASP A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 32 N ILE A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 33 H ILE A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 34 CA ILE A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 35 HA ILE A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 36 CB ILE A 4 14.389 6.831 -1.245 1.00 0.00 C +ATOM 37 HB ILE A 4 14.013 5.808 -1.246 1.00 0.00 H +ATOM 38 CG2 ILE A 4 13.889 7.556 -2.490 1.00 0.00 C +ATOM 39 HG21 ILE A 4 14.265 8.580 -2.491 1.00 0.00 H +ATOM 40 HG22 ILE A 4 14.246 7.039 -3.381 1.00 0.00 H +ATOM 41 HG23 ILE A 4 12.799 7.570 -2.491 1.00 0.00 H +ATOM 42 CG1 ILE A 4 15.914 6.813 -1.245 1.00 0.00 C +ATOM 43 HG12 ILE A 4 16.290 7.836 -1.245 1.00 0.00 H +ATOM 44 HG13 ILE A 4 16.271 6.294 -0.355 1.00 0.00 H +ATOM 45 CD1 ILE A 4 16.413 6.088 -2.490 1.00 0.00 C +ATOM 46 HD11 ILE A 4 16.056 6.605 -3.381 1.00 0.00 H +ATOM 47 HD12 ILE A 4 17.503 6.074 -2.491 1.00 0.00 H +ATOM 48 HD13 ILE A 4 16.038 5.064 -2.491 1.00 0.00 H +ATOM 49 C ILE A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 50 O ILE A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 51 OXT ILE A 4 15.742 8.912 0.052 1.00 0.00 O +TER 52 ILE A 4 +END diff --git a/4AA-large/test/GCSL-traj-arrays.npz b/4AA-large/test/GCSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c6f86ea63ba869c69ea4de2b66a4d47c2ca9ffcd --- /dev/null +++ b/4AA-large/test/GCSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:21b98931a139f6c4cc9692f1bc89c8b0670224f807c57a638f640974368574e9 +size 856187087 diff --git a/4AA-large/test/GCSL-traj-state0.pdb b/4AA-large/test/GCSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8fa92f5689c140f016cdaf1cf9a2a6d9ffe204d6 --- /dev/null +++ b/4AA-large/test/GCSL-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.574 1.436 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.569 1.435 -0.929 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N CYS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H CYS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA CYS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA CYS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB CYS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 CYS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 CYS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 SG CYS A 2 9.994 2.976 -1.366 1.00 0.00 S +ATOM 18 HG CYS A 2 10.012 2.311 -2.518 1.00 0.00 H +ATOM 19 C CYS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 20 O CYS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 21 N SER A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 22 H SER A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 23 CA SER A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 24 HA SER A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 25 CB SER A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 26 HB2 SER A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 27 HB3 SER A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 28 OG SER A 3 10.494 8.684 1.197 1.00 0.00 O +ATOM 29 HG SER A 3 10.252 9.196 1.973 1.00 0.00 H +ATOM 30 C SER A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 31 O SER A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 32 N LEU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 33 H LEU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 34 CA LEU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 35 HA LEU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 36 CB LEU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 37 HB2 LEU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 38 HB3 LEU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 39 CG LEU A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 40 HG LEU A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 41 CD1 LEU A 4 16.433 6.124 0.063 1.00 0.00 C +ATOM 42 HD11 LEU A 4 16.072 5.095 0.055 1.00 0.00 H +ATOM 43 HD12 LEU A 4 17.523 6.126 0.090 1.00 0.00 H +ATOM 44 HD13 LEU A 4 16.047 6.636 0.944 1.00 0.00 H +ATOM 45 CD2 LEU A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 46 HD21 LEU A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 47 HD22 LEU A 4 17.584 6.125 -2.400 1.00 0.00 H +ATOM 48 HD23 LEU A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 49 C LEU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 50 O LEU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 51 OXT LEU A 4 15.742 8.917 0.053 1.00 0.00 O +TER 52 LEU A 4 +END diff --git a/4AA-large/test/GDAI-traj-arrays.npz b/4AA-large/test/GDAI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f5e5ed6abe9f9cdb3282e67b8ec2c6fb9a54967b --- /dev/null +++ b/4AA-large/test/GDAI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:955450afc48f166befcfc740f223b78746a6704ab698a2c0c7dfa3330f6511a8 +size 857941712 diff --git a/4AA-large/test/GDAI-traj-state0.pdb b/4AA-large/test/GDAI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c427734bbc0d2c3a206f99cc409a17e4a05fc568 --- /dev/null +++ b/4AA-large/test/GDAI-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.435 -0.928 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.434 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASP A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASP A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASP A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASP A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASP A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASP A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASP A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASP A 2 9.719 3.079 -1.195 1.00 0.00 C +ATOM 18 OD1 ASP A 2 10.283 2.109 -0.620 1.00 0.00 O +ATOM 19 OD2 ASP A 2 10.306 4.050 -1.741 1.00 0.00 O +ATOM 20 C ASP A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 21 O ASP A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 22 N ALA A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 23 H ALA A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 24 CA ALA A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 25 HA ALA A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 26 CB ALA A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 C ALA A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 31 O ALA A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 32 N ILE A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 33 H ILE A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 34 CA ILE A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 35 HA ILE A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 36 CB ILE A 4 14.389 6.831 -1.245 1.00 0.00 C +ATOM 37 HB ILE A 4 14.013 5.808 -1.246 1.00 0.00 H +ATOM 38 CG2 ILE A 4 13.889 7.556 -2.490 1.00 0.00 C +ATOM 39 HG21 ILE A 4 14.265 8.580 -2.491 1.00 0.00 H +ATOM 40 HG22 ILE A 4 14.246 7.039 -3.381 1.00 0.00 H +ATOM 41 HG23 ILE A 4 12.799 7.570 -2.491 1.00 0.00 H +ATOM 42 CG1 ILE A 4 15.914 6.813 -1.245 1.00 0.00 C +ATOM 43 HG12 ILE A 4 16.290 7.836 -1.245 1.00 0.00 H +ATOM 44 HG13 ILE A 4 16.271 6.294 -0.355 1.00 0.00 H +ATOM 45 CD1 ILE A 4 16.413 6.088 -2.490 1.00 0.00 C +ATOM 46 HD11 ILE A 4 16.056 6.605 -3.381 1.00 0.00 H +ATOM 47 HD12 ILE A 4 17.503 6.074 -2.491 1.00 0.00 H +ATOM 48 HD13 ILE A 4 16.038 5.064 -2.491 1.00 0.00 H +ATOM 49 C ILE A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 50 O ILE A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 51 OXT ILE A 4 15.741 8.906 0.070 1.00 0.00 O +TER 52 ILE A 4 +END diff --git a/4AA-large/test/GDCD-traj-arrays.npz b/4AA-large/test/GDCD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d74587454ee95866c325870d0d5d169bc86debc3 --- /dev/null +++ b/4AA-large/test/GDCD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9bad1313854ccbc83e2c98348c738bba68a50298e7e21d34f85fac6bdcd56f68 +size 757757229 diff --git a/4AA-large/test/GDCD-traj-state0.pdb b/4AA-large/test/GDCD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4502a20764694da0f4bc8d6be57999479f3479d9 --- /dev/null +++ b/4AA-large/test/GDCD-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.570 1.434 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.435 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASP A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASP A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASP A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASP A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASP A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASP A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASP A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASP A 2 9.719 3.079 -1.195 1.00 0.00 C +ATOM 18 OD1 ASP A 2 10.283 2.109 -0.620 1.00 0.00 O +ATOM 19 OD2 ASP A 2 10.306 4.050 -1.741 1.00 0.00 O +ATOM 20 C ASP A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 21 O ASP A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 22 N CYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 23 H CYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 24 CA CYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 25 HA CYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 26 CB CYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 29 SG CYS A 3 10.577 9.062 1.366 1.00 0.00 S +ATOM 30 HG CYS A 3 9.997 9.387 2.518 1.00 0.00 H +ATOM 31 C CYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 32 O CYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 33 N ASP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 34 H ASP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 35 CA ASP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 36 HA ASP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 37 CB ASP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 38 HB2 ASP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 39 HB3 ASP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 40 CG ASP A 4 15.956 6.841 -1.195 1.00 0.00 C +ATOM 41 OD1 ASP A 4 16.520 5.872 -0.620 1.00 0.00 O +ATOM 42 OD2 ASP A 4 16.544 7.813 -1.741 1.00 0.00 O +ATOM 43 C ASP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 44 O ASP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 45 OXT ASP A 4 15.739 8.915 0.091 1.00 0.00 O +TER 46 ASP A 4 +END diff --git a/4AA-large/test/GDQK-traj-arrays.npz b/4AA-large/test/GDQK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0f4ff9efb2bcc2aea896dbe68b5d0377e103fb92 --- /dev/null +++ b/4AA-large/test/GDQK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d786c04e4893ebbf3f023e6889e170e941d5b2e25e1073999e9839dbe0de7bd6 +size 1024152816 diff --git a/4AA-large/test/GDQK-traj-state0.pdb b/4AA-large/test/GDQK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4ccb5a518caa993b6e96cde7b0363fb0901193fb --- /dev/null +++ b/4AA-large/test/GDQK-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.577 1.435 0.935 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.566 1.436 -0.927 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASP A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASP A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASP A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASP A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASP A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASP A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASP A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASP A 2 9.719 3.079 -1.195 1.00 0.00 C +ATOM 18 OD1 ASP A 2 10.283 2.109 -0.620 1.00 0.00 O +ATOM 19 OD2 ASP A 2 10.306 4.050 -1.741 1.00 0.00 O +ATOM 20 C ASP A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 21 O ASP A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 22 N GLN A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 23 H GLN A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 24 CA GLN A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 25 HA GLN A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 26 CB GLN A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 27 HB2 GLN A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 28 HB3 GLN A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 29 CG GLN A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 30 HG2 GLN A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 31 HG3 GLN A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 32 CD GLN A 3 10.181 9.612 2.410 1.00 0.00 C +ATOM 33 OE1 GLN A 3 9.408 9.181 3.263 1.00 0.00 O +ATOM 34 NE2 GLN A 3 10.748 10.818 2.488 1.00 0.00 N +ATOM 35 HE21 GLN A 3 10.545 11.418 3.275 1.00 0.00 H +ATOM 36 HE22 GLN A 3 11.377 11.125 1.760 1.00 0.00 H +ATOM 37 C GLN A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 38 O GLN A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 39 N LYS A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 40 H LYS A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 41 CA LYS A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 42 HA LYS A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 43 CB LYS A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 44 HB2 LYS A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 45 HB3 LYS A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 46 CG LYS A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 47 HG2 LYS A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 48 HG3 LYS A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 49 CD LYS A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 50 HD2 LYS A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 51 HD3 LYS A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 52 CE LYS A 4 18.019 6.126 -2.389 1.00 0.00 C +ATOM 53 HE2 LYS A 4 18.381 7.155 -2.380 1.00 0.00 H +ATOM 54 HE3 LYS A 4 18.362 5.613 -1.491 1.00 0.00 H +ATOM 55 NZ LYS A 4 18.540 5.434 -3.577 1.00 0.00 N +ATOM 56 HZ1 LYS A 4 18.222 5.910 -4.410 1.00 0.00 H +ATOM 57 HZ2 LYS A 4 19.549 5.436 -3.552 1.00 0.00 H +ATOM 58 HZ3 LYS A 4 18.205 4.481 -3.585 1.00 0.00 H +ATOM 59 C LYS A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 60 O LYS A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 61 OXT LYS A 4 15.741 8.908 0.044 1.00 0.00 O +TER 62 LYS A 4 +END diff --git a/4AA-large/test/GDSL-traj-arrays.npz b/4AA-large/test/GDSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c3625f3c15d97933c285e52f2b525d2dbd126073 --- /dev/null +++ b/4AA-large/test/GDSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8df4e3020969892cd8544fd9fead28ce830b7d9cc9e3eae9e09a354b93650ba8 +size 872761754 diff --git a/4AA-large/test/GDSL-traj-state0.pdb b/4AA-large/test/GDSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5fe874106e0fcfaa69730226e4987a45be2e15f6 --- /dev/null +++ b/4AA-large/test/GDSL-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.569 1.437 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.576 1.430 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASP A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASP A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASP A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASP A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASP A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASP A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASP A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASP A 2 9.719 3.079 -1.195 1.00 0.00 C +ATOM 18 OD1 ASP A 2 10.283 2.109 -0.620 1.00 0.00 O +ATOM 19 OD2 ASP A 2 10.306 4.050 -1.741 1.00 0.00 O +ATOM 20 C ASP A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 21 O ASP A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 22 N SER A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 23 H SER A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 24 CA SER A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 25 HA SER A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 26 CB SER A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 27 HB2 SER A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 28 HB3 SER A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 29 OG SER A 3 10.494 8.684 1.197 1.00 0.00 O +ATOM 30 HG SER A 3 10.252 9.196 1.973 1.00 0.00 H +ATOM 31 C SER A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 32 O SER A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 33 N LEU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 34 H LEU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 35 CA LEU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 36 HA LEU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 37 CB LEU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 38 HB2 LEU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 39 HB3 LEU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 40 CG LEU A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 41 HG LEU A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 42 CD1 LEU A 4 16.433 6.124 0.063 1.00 0.00 C +ATOM 43 HD11 LEU A 4 16.072 5.095 0.055 1.00 0.00 H +ATOM 44 HD12 LEU A 4 17.523 6.126 0.090 1.00 0.00 H +ATOM 45 HD13 LEU A 4 16.047 6.636 0.944 1.00 0.00 H +ATOM 46 CD2 LEU A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 47 HD21 LEU A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 48 HD22 LEU A 4 17.584 6.125 -2.400 1.00 0.00 H +ATOM 49 HD23 LEU A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 50 C LEU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 51 O LEU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 52 OXT LEU A 4 15.742 8.918 0.053 1.00 0.00 O +TER 53 LEU A 4 +END diff --git a/4AA-large/test/GDYS-traj-arrays.npz b/4AA-large/test/GDYS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a1f0097c41a206cde057709c1c44161a4d17ce9e --- /dev/null +++ b/4AA-large/test/GDYS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0441099826f5367797541118bb04fc057eb345b3faf9c0c32f79b9e0c757a736 +size 907054677 diff --git a/4AA-large/test/GDYS-traj-state0.pdb b/4AA-large/test/GDYS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4b20a200fd065502e4e99873299d9ece160a9841 --- /dev/null +++ b/4AA-large/test/GDYS-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.564 1.442 -0.926 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.437 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASP A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASP A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASP A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASP A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASP A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASP A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASP A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASP A 2 9.719 3.079 -1.195 1.00 0.00 C +ATOM 18 OD1 ASP A 2 10.283 2.109 -0.620 1.00 0.00 O +ATOM 19 OD2 ASP A 2 10.306 4.050 -1.741 1.00 0.00 O +ATOM 20 C ASP A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 21 O ASP A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 22 N TYR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 23 H TYR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 24 CA TYR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 25 HA TYR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 26 CB TYR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 27 HB2 TYR A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 28 HB3 TYR A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 29 CG TYR A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 30 CD1 TYR A 3 10.335 9.680 2.227 1.00 0.00 C +ATOM 31 HD1 TYR A 3 9.672 9.438 3.058 1.00 0.00 H +ATOM 32 CE1 TYR A 3 10.990 10.917 2.193 1.00 0.00 C +ATOM 33 HE1 TYR A 3 10.837 11.637 2.997 1.00 0.00 H +ATOM 34 CZ TYR A 3 11.841 11.229 1.126 1.00 0.00 C +ATOM 35 OH TYR A 3 12.478 12.430 1.092 1.00 0.00 O +ATOM 36 HH TYR A 3 12.272 12.985 1.848 1.00 0.00 H +ATOM 37 CE2 TYR A 3 12.038 10.303 0.094 1.00 0.00 C +ATOM 38 HE2 TYR A 3 12.700 10.546 -0.737 1.00 0.00 H +ATOM 39 CD2 TYR A 3 11.382 9.067 0.128 1.00 0.00 C +ATOM 40 HD2 TYR A 3 11.535 8.346 -0.676 1.00 0.00 H +ATOM 41 C TYR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 42 O TYR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 43 N SER A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 44 H SER A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 45 CA SER A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 46 HA SER A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 47 CB SER A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 48 HB2 SER A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 49 HB3 SER A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 50 OG SER A 4 15.859 6.841 -1.197 1.00 0.00 O +ATOM 51 HG SER A 4 16.199 6.389 -1.973 1.00 0.00 H +ATOM 52 C SER A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 53 O SER A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 54 OXT SER A 4 15.743 8.904 0.007 1.00 0.00 O +TER 55 SER A 4 +END diff --git a/4AA-large/test/GEIA-traj-arrays.npz b/4AA-large/test/GEIA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d2dc6875d77d50fc865c0aa5fa933ed1859ad68e --- /dev/null +++ b/4AA-large/test/GEIA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5425c02a3156508491eccf11f2ea1e10616d3fd70a5ffb1fe98cbc76b364ace9 +size 908039115 diff --git a/4AA-large/test/GEIA-traj-state0.pdb b/4AA-large/test/GEIA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4cd6a286c4b7c7c3584812272607cf6b85bdd9a6 --- /dev/null +++ b/4AA-large/test/GEIA-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.576 1.434 0.935 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.565 1.444 -0.927 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLU A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLU A 2 10.063 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLU A 2 10.045 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLU A 2 10.243 2.360 -2.429 1.00 0.00 C +ATOM 21 OE1 GLU A 2 10.459 3.059 -3.454 1.00 0.00 O +ATOM 22 OE2 GLU A 2 10.435 1.118 -2.334 1.00 0.00 O +ATOM 23 C GLU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 24 O GLU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 25 N ILE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 26 H ILE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 27 CA ILE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 28 HA ILE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 29 CB ILE A 3 9.799 7.388 1.245 1.00 0.00 C +ATOM 30 HB ILE A 3 8.719 7.533 1.246 1.00 0.00 H +ATOM 31 CG2 ILE A 3 10.207 6.608 2.490 1.00 0.00 C +ATOM 32 HG21 ILE A 3 11.288 6.463 2.491 1.00 0.00 H +ATOM 33 HG22 ILE A 3 9.916 7.165 3.381 1.00 0.00 H +ATOM 34 HG23 ILE A 3 9.711 5.638 2.491 1.00 0.00 H +ATOM 35 CG1 ILE A 3 10.494 8.746 1.245 1.00 0.00 C +ATOM 36 HG12 ILE A 3 11.574 8.602 1.245 1.00 0.00 H +ATOM 37 HG13 ILE A 3 10.202 9.304 0.355 1.00 0.00 H +ATOM 38 CD1 ILE A 3 10.085 9.526 2.490 1.00 0.00 C +ATOM 39 HD11 ILE A 3 10.377 8.969 3.381 1.00 0.00 H +ATOM 40 HD12 ILE A 3 10.582 10.496 2.491 1.00 0.00 H +ATOM 41 HD13 ILE A 3 9.005 9.671 2.491 1.00 0.00 H +ATOM 42 C ILE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 43 O ILE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 44 N ALA A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 45 H ALA A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 46 CA ALA A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 47 HA ALA A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 48 CB ALA A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 49 HB1 ALA A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 50 HB2 ALA A 4 15.519 6.840 -1.206 1.00 0.00 H +ATOM 51 HB3 ALA A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 52 C ALA A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 53 O ALA A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 54 OXT ALA A 4 15.741 8.890 0.012 1.00 0.00 O +TER 55 ALA A 4 +END diff --git a/4AA-large/test/GEKV-traj-arrays.npz b/4AA-large/test/GEKV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2255e93d748ce0113d00654483f82d16da583d76 --- /dev/null +++ b/4AA-large/test/GEKV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:03861ce64ddac73ef602d47c966036e1a69c4ba5cd18eabc11f2c4051321b4c0 +size 1057511451 diff --git a/4AA-large/test/GEKV-traj-state0.pdb b/4AA-large/test/GEKV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e0e3fc452de7fc81e421e9375bd7231eeaeaba45 --- /dev/null +++ b/4AA-large/test/GEKV-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.574 1.437 0.934 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.561 1.446 -0.924 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLU A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLU A 2 10.063 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLU A 2 10.045 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLU A 2 10.243 2.360 -2.429 1.00 0.00 C +ATOM 21 OE1 GLU A 2 10.459 3.059 -3.454 1.00 0.00 O +ATOM 22 OE2 GLU A 2 10.435 1.118 -2.334 1.00 0.00 O +ATOM 23 C GLU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 24 O GLU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 25 N LYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 26 H LYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 27 CA LYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 28 HA LYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 29 CB LYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 32 CG LYS A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 35 CD LYS A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 38 CE LYS A 3 10.869 10.928 2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 3 11.947 10.769 2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 3 10.575 11.471 1.491 1.00 0.00 H +ATOM 41 NZ LYS A 3 10.499 11.712 3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 3 10.772 11.209 4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 3 10.972 12.604 3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 3 9.500 11.860 3.585 1.00 0.00 H +ATOM 45 C LYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 46 O LYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 47 N VAL A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 48 H VAL A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 49 CA VAL A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 50 HA VAL A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 51 CB VAL A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 52 HB VAL A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 53 CG1 VAL A 4 13.951 7.556 -2.490 1.00 0.00 C +ATOM 54 HG11 VAL A 4 14.312 8.585 -2.481 1.00 0.00 H +ATOM 55 HG12 VAL A 4 14.336 7.043 -3.371 1.00 0.00 H +ATOM 56 HG13 VAL A 4 12.861 7.554 -2.517 1.00 0.00 H +ATOM 57 CG2 VAL A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 58 HG21 VAL A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 59 HG22 VAL A 4 16.341 6.328 -2.075 1.00 0.00 H +ATOM 60 HG23 VAL A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 61 C VAL A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 62 O VAL A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 63 OXT VAL A 4 15.742 8.908 0.042 1.00 0.00 O +TER 64 VAL A 4 +END diff --git a/4AA-large/test/GELE-traj-arrays.npz b/4AA-large/test/GELE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b8b1d497a422dd1966da8a3203d9e5796ca40e52 --- /dev/null +++ b/4AA-large/test/GELE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:91e4e16ba95ed681af12728bcac905b720298b333d91399742d42e6683c236bd +size 991253970 diff --git a/4AA-large/test/GELE-traj-state0.pdb b/4AA-large/test/GELE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d803b6a1d526a59228b2215483701825f8d41d80 --- /dev/null +++ b/4AA-large/test/GELE-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.571 1.438 0.931 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.571 1.432 -0.930 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLU A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLU A 2 10.063 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLU A 2 10.045 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLU A 2 10.243 2.360 -2.429 1.00 0.00 C +ATOM 21 OE1 GLU A 2 10.459 3.059 -3.454 1.00 0.00 O +ATOM 22 OE2 GLU A 2 10.435 1.118 -2.334 1.00 0.00 O +ATOM 23 C GLU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 24 O GLU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 25 N LEU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 26 H LEU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 27 CA LEU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 28 HA LEU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 29 CB LEU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 32 CG LEU A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 33 HG LEU A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 3 10.127 9.527 -0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 3 9.048 9.687 -0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 3 10.636 10.490 -0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 3 10.400 8.946 -0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 3 10.665 10.544 2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 42 C LEU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 43 O LEU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 44 N GLU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 45 H GLU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 46 CA GLU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 47 HA GLU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 48 CB GLU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 49 HB2 GLU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 50 HB3 GLU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 51 CG GLU A 4 15.939 6.841 -1.195 1.00 0.00 C +ATOM 52 HG2 GLU A 4 16.301 7.870 -1.186 1.00 0.00 H +ATOM 53 HG3 GLU A 4 16.282 6.328 -0.296 1.00 0.00 H +ATOM 54 CD GLU A 4 16.480 6.122 -2.429 1.00 0.00 C +ATOM 55 OE1 GLU A 4 16.696 6.822 -3.454 1.00 0.00 O +ATOM 56 OE2 GLU A 4 16.672 4.881 -2.334 1.00 0.00 O +ATOM 57 C GLU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 58 O GLU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 59 OXT GLU A 4 15.741 8.912 0.058 1.00 0.00 O +TER 60 GLU A 4 +END diff --git a/4AA-large/test/GFRD-traj-state0.pdb b/4AA-large/test/GFRD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3069f0bfe7fb764a750ede95a4aac34a5573cb37 --- /dev/null +++ b/4AA-large/test/GFRD-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.569 1.431 0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.571 1.435 -0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N PHE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H PHE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA PHE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA PHE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB PHE A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 PHE A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 PHE A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG PHE A 2 9.698 3.006 -1.321 1.00 0.00 C +ATOM 18 CD1 PHE A 2 10.306 2.370 -2.410 1.00 0.00 C +ATOM 19 HD1 PHE A 2 9.693 1.925 -3.193 1.00 0.00 H +ATOM 20 CE1 PHE A 2 11.702 2.305 -2.492 1.00 0.00 C +ATOM 21 HE1 PHE A 2 12.176 1.810 -3.340 1.00 0.00 H +ATOM 22 CZ PHE A 2 12.490 2.877 -1.486 1.00 0.00 C +ATOM 23 HZ PHE A 2 13.577 2.826 -1.550 1.00 0.00 H +ATOM 24 CE2 PHE A 2 11.882 3.513 -0.397 1.00 0.00 C +ATOM 25 HE2 PHE A 2 12.495 3.958 0.386 1.00 0.00 H +ATOM 26 CD2 PHE A 2 10.486 3.577 -0.315 1.00 0.00 C +ATOM 27 HD2 PHE A 2 10.012 4.073 0.533 1.00 0.00 H +ATOM 28 C PHE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 29 O PHE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 30 N ARG A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 31 H ARG A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 32 CA ARG A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 33 HA ARG A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 34 CB ARG A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 35 HB2 ARG A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 36 HB3 ARG A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 37 CG ARG A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 38 HG2 ARG A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 39 HG3 ARG A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 40 CD ARG A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 41 HD2 ARG A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 42 HD3 ARG A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 43 NE ARG A 3 10.830 10.898 2.424 1.00 0.00 N +ATOM 44 HE ARG A 3 11.445 11.123 1.655 1.00 0.00 H +ATOM 45 CZ ARG A 3 10.665 11.798 3.389 1.00 0.00 C +ATOM 46 NH1 ARG A 3 9.873 11.575 4.434 1.00 0.00 N +ATOM 47 HH11 ARG A 3 9.376 10.699 4.509 1.00 0.00 H +ATOM 48 HH12 ARG A 3 9.772 12.282 5.148 1.00 0.00 H +ATOM 49 NH2 ARG A 3 11.321 12.951 3.287 1.00 0.00 N +ATOM 50 HH21 ARG A 3 11.922 13.118 2.492 1.00 0.00 H +ATOM 51 HH22 ARG A 3 11.216 13.654 4.004 1.00 0.00 H +ATOM 52 C ARG A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 53 O ARG A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 54 N ASP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 55 H ASP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 56 CA ASP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 57 HA ASP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 58 CB ASP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 59 HB2 ASP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 60 HB3 ASP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 61 CG ASP A 4 15.956 6.841 -1.195 1.00 0.00 C +ATOM 62 OD1 ASP A 4 16.520 5.872 -0.620 1.00 0.00 O +ATOM 63 OD2 ASP A 4 16.544 7.813 -1.741 1.00 0.00 O +ATOM 64 C ASP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 65 O ASP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 66 OXT ASP A 4 15.740 8.916 0.075 1.00 0.00 O +TER 67 ASP A 4 +END diff --git a/4AA-large/test/GFTY-traj-arrays.npz b/4AA-large/test/GFTY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f06d978a3b68dcba503c5ea200aed7e8fe121885 --- /dev/null +++ b/4AA-large/test/GFTY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bfb1e549b6fd85bd7eed36dc3ea51442965ec7ca80bcf45cf902fdd0e5e62675 +size 1091167094 diff --git a/4AA-large/test/GFTY-traj-state0.pdb b/4AA-large/test/GFTY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7059baee5616ff12d92105e7149774b6aeb4eb3e --- /dev/null +++ b/4AA-large/test/GFTY-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.572 1.435 0.931 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.570 1.438 -0.930 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N PHE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H PHE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA PHE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA PHE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB PHE A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 PHE A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 PHE A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG PHE A 2 9.698 3.006 -1.321 1.00 0.00 C +ATOM 18 CD1 PHE A 2 10.306 2.370 -2.410 1.00 0.00 C +ATOM 19 HD1 PHE A 2 9.693 1.925 -3.193 1.00 0.00 H +ATOM 20 CE1 PHE A 2 11.702 2.305 -2.492 1.00 0.00 C +ATOM 21 HE1 PHE A 2 12.176 1.810 -3.340 1.00 0.00 H +ATOM 22 CZ PHE A 2 12.490 2.877 -1.486 1.00 0.00 C +ATOM 23 HZ PHE A 2 13.577 2.826 -1.550 1.00 0.00 H +ATOM 24 CE2 PHE A 2 11.882 3.513 -0.397 1.00 0.00 C +ATOM 25 HE2 PHE A 2 12.495 3.958 0.386 1.00 0.00 H +ATOM 26 CD2 PHE A 2 10.486 3.577 -0.315 1.00 0.00 C +ATOM 27 HD2 PHE A 2 10.012 4.073 0.533 1.00 0.00 H +ATOM 28 C PHE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 29 O PHE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 30 N THR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 31 H THR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 32 CA THR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 33 HA THR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 34 CB THR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 35 HB THR A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 36 CG2 THR A 3 8.316 7.645 1.244 1.00 0.00 C +ATOM 37 HG21 THR A 3 7.805 6.683 1.271 1.00 0.00 H +ATOM 38 HG22 THR A 3 8.041 8.226 2.125 1.00 0.00 H +ATOM 39 HG23 THR A 3 8.021 8.187 0.346 1.00 0.00 H +ATOM 40 OG1 THR A 3 10.210 6.710 2.411 1.00 0.00 O +ATOM 41 HG1 THR A 3 9.969 7.222 3.187 1.00 0.00 H +ATOM 42 C THR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 43 O THR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 44 N TYR A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 45 H TYR A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 46 CA TYR A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 47 HA TYR A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 48 CB TYR A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 49 HB2 TYR A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 50 HB3 TYR A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 51 CG TYR A 4 15.939 6.841 -1.195 1.00 0.00 C +ATOM 52 CD1 TYR A 4 16.666 6.236 -2.227 1.00 0.00 C +ATOM 53 HD1 TYR A 4 16.142 5.763 -3.058 1.00 0.00 H +ATOM 54 CE1 TYR A 4 18.066 6.239 -2.193 1.00 0.00 C +ATOM 55 HE1 TYR A 4 18.631 5.768 -2.997 1.00 0.00 H +ATOM 56 CZ TYR A 4 18.738 6.847 -1.126 1.00 0.00 C +ATOM 57 OH TYR A 4 20.098 6.850 -1.092 1.00 0.00 O +ATOM 58 HH TYR A 4 20.493 6.409 -1.848 1.00 0.00 H +ATOM 59 CE2 TYR A 4 18.011 7.452 -0.094 1.00 0.00 C +ATOM 60 HE2 TYR A 4 18.535 7.925 0.737 1.00 0.00 H +ATOM 61 CD2 TYR A 4 16.612 7.449 -0.128 1.00 0.00 C +ATOM 62 HD2 TYR A 4 16.046 7.920 0.676 1.00 0.00 H +ATOM 63 C TYR A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 64 O TYR A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 65 OXT TYR A 4 15.736 8.921 0.074 1.00 0.00 O +TER 66 TYR A 4 +END diff --git a/4AA-large/test/GGAK-traj-arrays.npz b/4AA-large/test/GGAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..289be07959715eeaa6a078eb8bfe43f5ea9ee3b0 --- /dev/null +++ b/4AA-large/test/GGAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6c1f4c6e20eb705bbcc258525ad0a8b59c24d5ebf5fa4fb61d1f6f054e6cc437 +size 824374286 diff --git a/4AA-large/test/GGAK-traj-state0.pdb b/4AA-large/test/GGAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..252dc99042a2a886d365f708927a5a7cac2abed7 --- /dev/null +++ b/4AA-large/test/GGAK-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.568 1.434 -0.928 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.436 0.932 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLY A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLY A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLY A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA2 GLY A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 HA3 GLY A 2 8.009 3.276 -0.890 1.00 0.00 H +ATOM 15 C GLY A 2 8.200 5.214 0.000 1.00 0.00 C +ATOM 16 O GLY A 2 7.436 6.177 0.000 1.00 0.00 O +ATOM 17 N ALA A 3 9.529 5.342 0.000 1.00 0.00 N +ATOM 18 H ALA A 3 10.115 4.519 0.000 1.00 0.00 H +ATOM 19 CA ALA A 3 10.173 6.639 0.000 1.00 0.00 C +ATOM 20 HA ALA A 3 9.875 7.194 -0.890 1.00 0.00 H +ATOM 21 CB ALA A 3 9.780 7.448 1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 3 10.080 6.909 2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 3 10.278 8.417 1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 3 8.700 7.595 1.241 1.00 0.00 H +ATOM 25 C ALA A 3 11.688 6.499 0.000 1.00 0.00 C +ATOM 26 O ALA A 3 12.212 5.387 0.000 1.00 0.00 O +ATOM 27 N LYS A 4 12.394 7.632 0.000 1.00 0.00 N +ATOM 28 H LYS A 4 11.918 8.523 0.000 1.00 0.00 H +ATOM 29 CA LYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 30 HA LYS A 4 14.207 7.119 0.890 1.00 0.00 H +ATOM 31 CB LYS A 4 14.392 6.921 -1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 4 14.044 5.888 -1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 4 14.044 7.429 -2.131 1.00 0.00 H +ATOM 34 CG LYS A 4 15.916 6.943 -1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 4 16.265 7.975 -1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 4 16.265 6.434 -0.296 1.00 0.00 H +ATOM 37 CD LYS A 4 16.465 6.231 -2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 4 16.117 5.198 -2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 4 16.117 6.740 -3.326 1.00 0.00 H +ATOM 40 CE LYS A 4 17.990 6.253 -2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 4 18.339 7.285 -2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 4 18.339 5.744 -1.491 1.00 0.00 H +ATOM 43 NZ LYS A 4 18.519 5.567 -3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 4 18.196 6.039 -4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 4 19.528 5.582 -3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 4 18.196 4.610 -3.585 1.00 0.00 H +ATOM 47 C LYS A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 48 O LYS A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 49 OXT LYS A 4 15.677 9.004 0.063 1.00 0.00 O +TER 50 LYS A 4 +END diff --git a/4AA-large/test/GGKA-traj-arrays.npz b/4AA-large/test/GGKA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1e6131525111a7ef3b1e00c71d16e968feb243d2 --- /dev/null +++ b/4AA-large/test/GGKA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7c7ef8c4ecad1cdcc2ed5bc6978294b1e0b3dfb11414b0494fcfe1d0894b121e +size 823525768 diff --git a/4AA-large/test/GGKA-traj-state0.pdb b/4AA-large/test/GGKA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..30a727cd8ffe835d586ed4a12811dfb070c4b13f --- /dev/null +++ b/4AA-large/test/GGKA-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.572 1.435 -0.931 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.438 0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLY A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLY A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLY A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA2 GLY A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 HA3 GLY A 2 8.009 3.276 -0.890 1.00 0.00 H +ATOM 15 C GLY A 2 8.200 5.214 0.000 1.00 0.00 C +ATOM 16 O GLY A 2 7.436 6.177 0.000 1.00 0.00 O +ATOM 17 N LYS A 3 9.529 5.342 0.000 1.00 0.00 N +ATOM 18 H LYS A 3 10.115 4.519 0.000 1.00 0.00 H +ATOM 19 CA LYS A 3 10.173 6.639 0.000 1.00 0.00 C +ATOM 20 HA LYS A 3 9.875 7.194 -0.890 1.00 0.00 H +ATOM 21 CB LYS A 3 9.780 7.448 1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 3 8.700 7.595 1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 3 10.080 6.909 2.131 1.00 0.00 H +ATOM 24 CG LYS A 3 10.477 8.803 1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 3 11.557 8.657 1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 3 10.177 9.342 0.296 1.00 0.00 H +ATOM 27 CD LYS A 3 10.084 9.611 2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 3 9.004 9.759 2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 3 10.384 9.073 3.326 1.00 0.00 H +ATOM 30 CE LYS A 3 10.781 10.967 2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 3 11.861 10.821 2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 3 10.481 11.506 1.491 1.00 0.00 H +ATOM 33 NZ LYS A 3 10.402 11.746 3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 3 10.681 11.247 4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 3 10.864 12.644 3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 3 9.402 11.882 3.585 1.00 0.00 H +ATOM 37 C LYS A 3 11.688 6.499 0.000 1.00 0.00 C +ATOM 38 O LYS A 3 12.212 5.387 0.000 1.00 0.00 O +ATOM 39 N ALA A 4 12.394 7.632 0.000 1.00 0.00 N +ATOM 40 H ALA A 4 11.918 8.523 0.000 1.00 0.00 H +ATOM 41 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 42 HA ALA A 4 14.207 7.119 0.890 1.00 0.00 H +ATOM 43 CB ALA A 4 14.392 6.921 -1.232 1.00 0.00 C +ATOM 44 HB1 ALA A 4 14.044 7.429 -2.131 1.00 0.00 H +ATOM 45 HB2 ALA A 4 15.481 6.936 -1.206 1.00 0.00 H +ATOM 46 HB3 ALA A 4 14.044 5.888 -1.241 1.00 0.00 H +ATOM 47 C ALA A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 48 O ALA A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 49 OXT ALA A 4 15.678 8.989 0.000 1.00 0.00 O +TER 50 ALA A 4 +END diff --git a/4AA-large/test/GGKH-traj-arrays.npz b/4AA-large/test/GGKH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6f501e81b73beb2900ca058c4f179dd833c34507 --- /dev/null +++ b/4AA-large/test/GGKH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2d03b0fb9803b02346a25bdd56bb06905f76e4cce577a2bb2b7621a111e72800 +size 940244260 diff --git a/4AA-large/test/GGKH-traj-state0.pdb b/4AA-large/test/GGKH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e9a356766654d8d42f7c6a94b796d987251a61ef --- /dev/null +++ b/4AA-large/test/GGKH-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.593 1.438 0.949 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.551 1.440 -0.914 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLY A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLY A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLY A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA2 GLY A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 HA3 GLY A 2 8.009 3.276 -0.890 1.00 0.00 H +ATOM 15 C GLY A 2 8.200 5.214 0.000 1.00 0.00 C +ATOM 16 O GLY A 2 7.436 6.177 0.000 1.00 0.00 O +ATOM 17 N LYS A 3 9.529 5.342 0.000 1.00 0.00 N +ATOM 18 H LYS A 3 10.115 4.519 0.000 1.00 0.00 H +ATOM 19 CA LYS A 3 10.173 6.639 0.000 1.00 0.00 C +ATOM 20 HA LYS A 3 9.875 7.194 -0.890 1.00 0.00 H +ATOM 21 CB LYS A 3 9.780 7.448 1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 3 8.700 7.595 1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 3 10.080 6.909 2.131 1.00 0.00 H +ATOM 24 CG LYS A 3 10.477 8.803 1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 3 11.557 8.657 1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 3 10.177 9.342 0.296 1.00 0.00 H +ATOM 27 CD LYS A 3 10.084 9.611 2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 3 9.004 9.759 2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 3 10.384 9.073 3.326 1.00 0.00 H +ATOM 30 CE LYS A 3 10.781 10.967 2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 3 11.861 10.821 2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 3 10.481 11.506 1.491 1.00 0.00 H +ATOM 33 NZ LYS A 3 10.402 11.746 3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 3 10.681 11.247 4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 3 10.864 12.644 3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 3 9.402 11.882 3.585 1.00 0.00 H +ATOM 37 C LYS A 3 11.688 6.499 0.000 1.00 0.00 C +ATOM 38 O LYS A 3 12.212 5.387 0.000 1.00 0.00 O +ATOM 39 N HIS A 4 12.394 7.632 0.000 1.00 0.00 N +ATOM 40 H HIS A 4 11.918 8.523 0.000 1.00 0.00 H +ATOM 41 CA HIS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 42 HA HIS A 4 14.207 7.119 0.890 1.00 0.00 H +ATOM 43 CB HIS A 4 14.392 6.921 -1.232 1.00 0.00 C +ATOM 44 HB2 HIS A 4 14.044 5.888 -1.241 1.00 0.00 H +ATOM 45 HB3 HIS A 4 14.044 7.429 -2.131 1.00 0.00 H +ATOM 46 CG HIS A 4 15.898 6.870 -1.321 1.00 0.00 C +ATOM 47 ND1 HIS A 4 16.553 6.256 -2.383 1.00 0.00 N +ATOM 48 CE1 HIS A 4 17.853 6.372 -2.183 1.00 0.00 C +ATOM 49 HE1 HIS A 4 18.555 5.955 -2.905 1.00 0.00 H +ATOM 50 NE2 HIS A 4 18.055 7.019 -1.062 1.00 0.00 N +ATOM 51 HE2 HIS A 4 18.962 7.241 -0.677 1.00 0.00 H +ATOM 52 CD2 HIS A 4 16.865 7.348 -0.492 1.00 0.00 C +ATOM 53 HD2 HIS A 4 16.844 7.893 0.451 1.00 0.00 H +ATOM 54 C HIS A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 55 O HIS A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 56 OXT HIS A 4 15.674 9.017 0.062 1.00 0.00 O +TER 57 HIS A 4 +END diff --git a/4AA-large/test/GHGA-traj-arrays.npz b/4AA-large/test/GHGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cc71260fa7d26f71698b4cf641f81e1f0023c3cc --- /dev/null +++ b/4AA-large/test/GHGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d1b60c1563c3c68be3dd125d35fc4fba4feb1908886fb7f74ab70b7fbe36903d +size 741854625 diff --git a/4AA-large/test/GHGA-traj-state0.pdb b/4AA-large/test/GHGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7612d0657d3aee3a37216b30c5232bd7d2738c4a --- /dev/null +++ b/4AA-large/test/GHGA-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.434 -0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.580 1.437 0.938 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N HIS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H HIS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA HIS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA HIS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB HIS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 HIS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 HIS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG HIS A 2 9.698 3.006 -1.321 1.00 0.00 C +ATOM 18 ND1 HIS A 2 10.345 2.385 -2.383 1.00 0.00 N +ATOM 19 CE1 HIS A 2 11.646 2.485 -2.183 1.00 0.00 C +ATOM 20 HE1 HIS A 2 12.343 2.059 -2.905 1.00 0.00 H +ATOM 21 NE2 HIS A 2 11.856 3.129 -1.062 1.00 0.00 N +ATOM 22 HE2 HIS A 2 12.766 3.340 -0.677 1.00 0.00 H +ATOM 23 CD2 HIS A 2 10.670 3.472 -0.492 1.00 0.00 C +ATOM 24 HD2 HIS A 2 10.656 4.018 0.451 1.00 0.00 H +ATOM 25 C HIS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O HIS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N GLY A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H GLY A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA GLY A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA2 GLY A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 HA3 GLY A 3 9.916 7.166 0.890 1.00 0.00 H +ATOM 32 C GLY A 3 11.719 6.431 0.000 1.00 0.00 C +ATOM 33 O GLY A 3 12.215 5.306 0.000 1.00 0.00 O +ATOM 34 N ALA A 4 12.452 7.547 0.000 1.00 0.00 N +ATOM 35 H ALA A 4 11.998 8.449 0.000 1.00 0.00 H +ATOM 36 CA ALA A 4 13.901 7.511 0.000 1.00 0.00 C +ATOM 37 HA ALA A 4 14.252 6.989 0.890 1.00 0.00 H +ATOM 38 CB ALA A 4 14.432 6.787 -1.232 1.00 0.00 C +ATOM 39 HB1 ALA A 4 14.096 7.303 -2.131 1.00 0.00 H +ATOM 40 HB2 ALA A 4 15.522 6.775 -1.206 1.00 0.00 H +ATOM 41 HB3 ALA A 4 14.059 5.763 -1.241 1.00 0.00 H +ATOM 42 C ALA A 4 14.483 8.917 0.000 1.00 0.00 C +ATOM 43 O ALA A 4 13.743 9.899 0.000 1.00 0.00 O +ATOM 44 OXT ALA A 4 15.768 8.820 0.022 1.00 0.00 O +TER 45 ALA A 4 +END diff --git a/4AA-large/test/GIEG-traj-arrays.npz b/4AA-large/test/GIEG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..14930002e3fb9c65fcab40f23441383d3992a9fb --- /dev/null +++ b/4AA-large/test/GIEG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5804e2df6d257ad4b293ce55c32661f22ee9995bac4a1387f614cbd68de6857c +size 857278604 diff --git a/4AA-large/test/GIEG-traj-state0.pdb b/4AA-large/test/GIEG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9bad164e43150c7bc681d591e6229bfbe4a24cd3 --- /dev/null +++ b/4AA-large/test/GIEG-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.569 1.432 0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.431 -0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ILE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ILE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ILE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ILE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ILE A 2 8.151 3.069 -1.245 1.00 0.00 C +ATOM 15 HB ILE A 2 7.776 2.045 -1.246 1.00 0.00 H +ATOM 16 CG2 ILE A 2 7.652 3.794 -2.490 1.00 0.00 C +ATOM 17 HG21 ILE A 2 8.027 4.817 -2.491 1.00 0.00 H +ATOM 18 HG22 ILE A 2 8.009 3.276 -3.381 1.00 0.00 H +ATOM 19 HG23 ILE A 2 6.562 3.807 -2.491 1.00 0.00 H +ATOM 20 CG1 ILE A 2 9.676 3.050 -1.245 1.00 0.00 C +ATOM 21 HG12 ILE A 2 10.053 4.073 -1.245 1.00 0.00 H +ATOM 22 HG13 ILE A 2 10.034 2.532 -0.355 1.00 0.00 H +ATOM 23 CD1 ILE A 2 10.176 2.325 -2.490 1.00 0.00 C +ATOM 24 HD11 ILE A 2 9.819 2.843 -3.381 1.00 0.00 H +ATOM 25 HD12 ILE A 2 11.266 2.311 -2.491 1.00 0.00 H +ATOM 26 HD13 ILE A 2 9.800 1.302 -2.491 1.00 0.00 H +ATOM 27 C ILE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O ILE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N GLU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H GLU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA GLU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA GLU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB GLU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 34 HB2 GLU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 35 HB3 GLU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 36 CG GLU A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 37 HG2 GLU A 3 11.609 8.596 1.186 1.00 0.00 H +ATOM 38 HG3 GLU A 3 10.237 9.298 0.296 1.00 0.00 H +ATOM 39 CD GLU A 3 10.147 9.569 2.429 1.00 0.00 C +ATOM 40 OE1 GLU A 3 10.867 9.434 3.454 1.00 0.00 O +ATOM 41 OE2 GLU A 3 9.139 10.318 2.334 1.00 0.00 O +ATOM 42 C GLU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 43 O GLU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 44 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 45 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 46 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 47 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 48 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 49 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 50 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 51 OXT GLY A 4 15.721 8.899 -0.015 1.00 0.00 O +TER 52 GLY A 4 +END diff --git a/4AA-large/test/GIFD-traj-arrays.npz b/4AA-large/test/GIFD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..039a1b465aa3706a2a632444f4f7356c8dc5f13d --- /dev/null +++ b/4AA-large/test/GIFD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3926c834efc51f7798e1a50b37b84dc060c890e7aee5ab161d980b06317e1d33 +size 1021604790 diff --git a/4AA-large/test/GIFD-traj-state0.pdb b/4AA-large/test/GIFD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1ed5e598b4d9c3b9fb551a72573720f416602ad9 --- /dev/null +++ b/4AA-large/test/GIFD-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.557 1.443 -0.920 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.579 1.436 0.937 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ILE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ILE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ILE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ILE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ILE A 2 8.151 3.069 -1.245 1.00 0.00 C +ATOM 15 HB ILE A 2 7.776 2.045 -1.246 1.00 0.00 H +ATOM 16 CG2 ILE A 2 7.652 3.794 -2.490 1.00 0.00 C +ATOM 17 HG21 ILE A 2 8.027 4.817 -2.491 1.00 0.00 H +ATOM 18 HG22 ILE A 2 8.009 3.276 -3.381 1.00 0.00 H +ATOM 19 HG23 ILE A 2 6.562 3.807 -2.491 1.00 0.00 H +ATOM 20 CG1 ILE A 2 9.676 3.050 -1.245 1.00 0.00 C +ATOM 21 HG12 ILE A 2 10.053 4.073 -1.245 1.00 0.00 H +ATOM 22 HG13 ILE A 2 10.034 2.532 -0.355 1.00 0.00 H +ATOM 23 CD1 ILE A 2 10.176 2.325 -2.490 1.00 0.00 C +ATOM 24 HD11 ILE A 2 9.819 2.843 -3.381 1.00 0.00 H +ATOM 25 HD12 ILE A 2 11.266 2.311 -2.491 1.00 0.00 H +ATOM 26 HD13 ILE A 2 9.800 1.302 -2.491 1.00 0.00 H +ATOM 27 C ILE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O ILE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N PHE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H PHE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA PHE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA PHE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB PHE A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 34 HB2 PHE A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 35 HB3 PHE A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 36 CG PHE A 3 10.465 8.786 1.321 1.00 0.00 C +ATOM 37 CD1 PHE A 3 10.186 9.620 2.410 1.00 0.00 C +ATOM 38 HD1 PHE A 3 9.506 9.285 3.193 1.00 0.00 H +ATOM 39 CE1 PHE A 3 10.780 10.885 2.492 1.00 0.00 C +ATOM 40 HE1 PHE A 3 10.563 11.535 3.340 1.00 0.00 H +ATOM 41 CZ PHE A 3 11.653 11.316 1.486 1.00 0.00 C +ATOM 42 HZ PHE A 3 12.115 12.301 1.550 1.00 0.00 H +ATOM 43 CE2 PHE A 3 11.932 10.481 0.397 1.00 0.00 C +ATOM 44 HE2 PHE A 3 12.611 10.816 -0.386 1.00 0.00 H +ATOM 45 CD2 PHE A 3 11.338 9.216 0.315 1.00 0.00 C +ATOM 46 HD2 PHE A 3 11.555 8.566 -0.533 1.00 0.00 H +ATOM 47 C PHE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 48 O PHE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 49 N ASP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 50 H ASP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 51 CA ASP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 52 HA ASP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 53 CB ASP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 54 HB2 ASP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 55 HB3 ASP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 56 CG ASP A 4 15.956 6.841 -1.195 1.00 0.00 C +ATOM 57 OD1 ASP A 4 16.520 5.872 -0.620 1.00 0.00 O +ATOM 58 OD2 ASP A 4 16.544 7.813 -1.741 1.00 0.00 O +ATOM 59 C ASP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 60 O ASP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 61 OXT ASP A 4 15.741 8.917 0.059 1.00 0.00 O +TER 62 ASP A 4 +END diff --git a/4AA-large/test/GIGP-traj-arrays.npz b/4AA-large/test/GIGP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e9c85840ce5f29a97b7f6d9ea173a6631607c1e3 --- /dev/null +++ b/4AA-large/test/GIGP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:472e1d66125ef777a0a504e638aa1a79dd5e003339286a290844a324ffe47b60 +size 841393776 diff --git a/4AA-large/test/GIGP-traj-state0.pdb b/4AA-large/test/GIGP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..af4d9bb2fcb8ec92b7fc85eb89c08114eb1ba8b4 --- /dev/null +++ b/4AA-large/test/GIGP-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.575 1.425 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.561 1.435 -0.922 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ILE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ILE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ILE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ILE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ILE A 2 8.151 3.069 -1.245 1.00 0.00 C +ATOM 15 HB ILE A 2 7.776 2.045 -1.246 1.00 0.00 H +ATOM 16 CG2 ILE A 2 7.652 3.794 -2.490 1.00 0.00 C +ATOM 17 HG21 ILE A 2 8.027 4.817 -2.491 1.00 0.00 H +ATOM 18 HG22 ILE A 2 8.009 3.276 -3.381 1.00 0.00 H +ATOM 19 HG23 ILE A 2 6.562 3.807 -2.491 1.00 0.00 H +ATOM 20 CG1 ILE A 2 9.676 3.050 -1.245 1.00 0.00 C +ATOM 21 HG12 ILE A 2 10.053 4.073 -1.245 1.00 0.00 H +ATOM 22 HG13 ILE A 2 10.034 2.532 -0.355 1.00 0.00 H +ATOM 23 CD1 ILE A 2 10.176 2.325 -2.490 1.00 0.00 C +ATOM 24 HD11 ILE A 2 9.819 2.843 -3.381 1.00 0.00 H +ATOM 25 HD12 ILE A 2 11.266 2.311 -2.491 1.00 0.00 H +ATOM 26 HD13 ILE A 2 9.800 1.302 -2.491 1.00 0.00 H +ATOM 27 C ILE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O ILE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N GLY A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H GLY A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA GLY A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA2 GLY A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 HA3 GLY A 3 9.916 7.166 0.890 1.00 0.00 H +ATOM 34 C GLY A 3 11.719 6.431 0.000 1.00 0.00 C +ATOM 35 O GLY A 3 12.215 5.306 0.000 1.00 0.00 O +ATOM 36 N PRO A 4 12.452 7.547 0.000 1.00 0.00 N +ATOM 37 CD PRO A 4 11.840 8.870 0.000 1.00 0.00 C +ATOM 38 HD2 PRO A 4 11.539 9.132 1.014 1.00 0.00 H +ATOM 39 HD3 PRO A 4 10.965 8.866 -0.649 1.00 0.00 H +ATOM 40 CG PRO A 4 12.935 9.753 -0.522 1.00 0.00 C +ATOM 41 HG2 PRO A 4 12.914 10.701 0.016 1.00 0.00 H +ATOM 42 HG3 PRO A 4 12.789 9.938 -1.586 1.00 0.00 H +ATOM 43 CB PRO A 4 14.225 9.007 -0.276 1.00 0.00 C +ATOM 44 HB2 PRO A 4 14.732 9.442 0.586 1.00 0.00 H +ATOM 45 HB3 PRO A 4 14.863 9.095 -1.155 1.00 0.00 H +ATOM 46 CA PRO A 4 13.903 7.511 0.000 1.00 0.00 C +ATOM 47 HA PRO A 4 14.289 7.006 -0.886 1.00 0.00 H +ATOM 48 C PRO A 4 14.432 6.820 1.248 1.00 0.00 C +ATOM 49 O PRO A 4 13.658 6.325 2.064 1.00 0.00 O +ATOM 50 OXT PRO A 4 15.719 6.879 1.227 1.00 0.00 O +TER 51 PRO A 4 +END diff --git a/4AA-large/test/GKGR-traj-arrays.npz b/4AA-large/test/GKGR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e92ccda395e4478e64420a40728039da98122a69 --- /dev/null +++ b/4AA-large/test/GKGR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b9a45ab26118206e929d350d3e45eb524bee88081a87d979e0b32c1b8eb9c527 +size 1056587641 diff --git a/4AA-large/test/GKGR-traj-state0.pdb b/4AA-large/test/GKGR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2fa9408382e80d3c6c3fec759bf9e8295d63bbb0 --- /dev/null +++ b/4AA-large/test/GKGR-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.578 1.435 -0.937 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.562 1.436 0.923 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LYS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LYS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LYS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LYS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LYS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LYS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LYS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LYS A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 LYS A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 LYS A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD LYS A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 LYS A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 LYS A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 CE LYS A 2 11.781 2.364 -2.389 1.00 0.00 C +ATOM 24 HE2 LYS A 2 12.143 3.392 -2.380 1.00 0.00 H +ATOM 25 HE3 LYS A 2 12.124 1.851 -1.491 1.00 0.00 H +ATOM 26 NZ LYS A 2 12.302 1.672 -3.577 1.00 0.00 N +ATOM 27 HZ1 LYS A 2 11.985 2.147 -4.410 1.00 0.00 H +ATOM 28 HZ2 LYS A 2 13.312 1.674 -3.552 1.00 0.00 H +ATOM 29 HZ3 LYS A 2 11.968 0.719 -3.585 1.00 0.00 H +ATOM 30 C LYS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 31 O LYS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 32 N GLY A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 33 H GLY A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 34 CA GLY A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 35 HA2 GLY A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 36 HA3 GLY A 3 9.916 7.166 0.890 1.00 0.00 H +ATOM 37 C GLY A 3 11.719 6.431 0.000 1.00 0.00 C +ATOM 38 O GLY A 3 12.215 5.306 0.000 1.00 0.00 O +ATOM 39 N ARG A 4 12.452 7.547 0.000 1.00 0.00 N +ATOM 40 H ARG A 4 11.998 8.449 0.000 1.00 0.00 H +ATOM 41 CA ARG A 4 13.901 7.511 0.000 1.00 0.00 C +ATOM 42 HA ARG A 4 14.252 6.989 0.890 1.00 0.00 H +ATOM 43 CB ARG A 4 14.432 6.787 -1.232 1.00 0.00 C +ATOM 44 HB2 ARG A 4 14.059 5.763 -1.241 1.00 0.00 H +ATOM 45 HB3 ARG A 4 14.096 7.303 -2.131 1.00 0.00 H +ATOM 46 CG ARG A 4 15.957 6.771 -1.195 1.00 0.00 C +ATOM 47 HG2 ARG A 4 16.331 7.795 -1.186 1.00 0.00 H +ATOM 48 HG3 ARG A 4 16.293 6.254 -0.296 1.00 0.00 H +ATOM 49 CD ARG A 4 16.488 6.047 -2.427 1.00 0.00 C +ATOM 50 HD2 ARG A 4 16.115 5.023 -2.436 1.00 0.00 H +ATOM 51 HD3 ARG A 4 16.152 6.563 -3.326 1.00 0.00 H +ATOM 52 NE ARG A 4 17.968 6.012 -2.425 1.00 0.00 N +ATOM 53 HE ARG A 4 18.459 6.444 -1.655 1.00 0.00 H +ATOM 54 CZ ARG A 4 18.680 5.437 -3.389 1.00 0.00 C +ATOM 55 NH1 ARG A 4 18.105 4.848 -4.434 1.00 0.00 N +ATOM 56 HH11 ARG A 4 17.098 4.829 -4.509 1.00 0.00 H +ATOM 57 HH12 ARG A 4 18.679 4.421 -5.148 1.00 0.00 H +ATOM 58 NH2 ARG A 4 20.006 5.464 -3.287 1.00 0.00 N +ATOM 59 HH21 ARG A 4 20.439 5.912 -2.492 1.00 0.00 H +ATOM 60 HH22 ARG A 4 20.573 5.036 -4.004 1.00 0.00 H +ATOM 61 C ARG A 4 14.483 8.917 0.000 1.00 0.00 C +ATOM 62 O ARG A 4 13.743 9.899 0.000 1.00 0.00 O +ATOM 63 OXT ARG A 4 15.768 8.837 0.065 1.00 0.00 O +TER 64 ARG A 4 +END diff --git a/4AA-large/test/GLEV-traj-arrays.npz b/4AA-large/test/GLEV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..36c029821c65f832476c64facff92fee20d53e12 --- /dev/null +++ b/4AA-large/test/GLEV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a99fc2a885cd3f5b133e66e02ea164ac9494709ef32031d03090ea5789771031 +size 1007045409 diff --git a/4AA-large/test/GLEV-traj-state0.pdb b/4AA-large/test/GLEV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..957e29c787ec949454c007b054b6e46905a5b25c --- /dev/null +++ b/4AA-large/test/GLEV-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.572 1.438 0.932 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.568 1.432 -0.927 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LEU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LEU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LEU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LEU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LEU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LEU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LEU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LEU A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG LEU A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 CD1 LEU A 2 10.196 2.361 0.063 1.00 0.00 C +ATOM 20 HD11 LEU A 2 9.835 1.333 0.055 1.00 0.00 H +ATOM 21 HD12 LEU A 2 11.285 2.363 0.090 1.00 0.00 H +ATOM 22 HD13 LEU A 2 9.810 2.874 0.944 1.00 0.00 H +ATOM 23 CD2 LEU A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 24 HD21 LEU A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 25 HD22 LEU A 2 11.347 2.363 -2.400 1.00 0.00 H +ATOM 26 HD23 LEU A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 27 C LEU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O LEU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N GLU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H GLU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA GLU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA GLU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB GLU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 34 HB2 GLU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 35 HB3 GLU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 36 CG GLU A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 37 HG2 GLU A 3 11.609 8.596 1.186 1.00 0.00 H +ATOM 38 HG3 GLU A 3 10.237 9.298 0.296 1.00 0.00 H +ATOM 39 CD GLU A 3 10.147 9.569 2.429 1.00 0.00 C +ATOM 40 OE1 GLU A 3 10.867 9.434 3.454 1.00 0.00 O +ATOM 41 OE2 GLU A 3 9.139 10.318 2.334 1.00 0.00 O +ATOM 42 C GLU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 43 O GLU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 44 N VAL A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 45 H VAL A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 46 CA VAL A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 47 HA VAL A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 48 CB VAL A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 49 HB VAL A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 50 CG1 VAL A 4 13.951 7.556 -2.490 1.00 0.00 C +ATOM 51 HG11 VAL A 4 14.312 8.585 -2.481 1.00 0.00 H +ATOM 52 HG12 VAL A 4 14.336 7.043 -3.371 1.00 0.00 H +ATOM 53 HG13 VAL A 4 12.861 7.554 -2.517 1.00 0.00 H +ATOM 54 CG2 VAL A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 55 HG21 VAL A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 56 HG22 VAL A 4 16.341 6.328 -2.075 1.00 0.00 H +ATOM 57 HG23 VAL A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 58 C VAL A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 59 O VAL A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 60 OXT VAL A 4 15.742 8.908 0.049 1.00 0.00 O +TER 61 VAL A 4 +END diff --git a/4AA-large/test/GMTH-traj-arrays.npz b/4AA-large/test/GMTH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1a690e62bf5bd228aba9e12667b296e969ab8bd7 --- /dev/null +++ b/4AA-large/test/GMTH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:463835ed0645fec878e6e88adb799940c0e56273c3e329ae7bfa015407b35ea0 +size 974659857 diff --git a/4AA-large/test/GMTH-traj-state0.pdb b/4AA-large/test/GMTH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..84888a3bc82ba19adcf572c1aedd8b1358cb09a4 --- /dev/null +++ b/4AA-large/test/GMTH-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.568 1.435 -0.928 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.435 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N MET A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H MET A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA MET A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA MET A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB MET A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 MET A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 MET A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG MET A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 MET A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 MET A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 SD MET A 2 10.374 2.229 -2.652 1.00 0.00 S +ATOM 21 CE MET A 2 12.119 2.387 -2.341 1.00 0.00 C +ATOM 22 HE1 MET A 2 12.366 1.902 -1.397 1.00 0.00 H +ATOM 23 HE2 MET A 2 12.677 1.914 -3.149 1.00 0.00 H +ATOM 24 HE3 MET A 2 12.385 3.443 -2.287 1.00 0.00 H +ATOM 25 C MET A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O MET A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N THR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H THR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA THR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA THR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB THR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 32 HB THR A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 33 CG2 THR A 3 8.316 7.645 1.244 1.00 0.00 C +ATOM 34 HG21 THR A 3 7.805 6.683 1.271 1.00 0.00 H +ATOM 35 HG22 THR A 3 8.041 8.226 2.125 1.00 0.00 H +ATOM 36 HG23 THR A 3 8.021 8.187 0.346 1.00 0.00 H +ATOM 37 OG1 THR A 3 10.210 6.710 2.411 1.00 0.00 O +ATOM 38 HG1 THR A 3 9.969 7.222 3.187 1.00 0.00 H +ATOM 39 C THR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 40 O THR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 41 N HIS A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 42 H HIS A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 43 CA HIS A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 44 HA HIS A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 45 CB HIS A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 46 HB2 HIS A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 47 HB3 HIS A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 48 CG HIS A 4 15.935 6.769 -1.321 1.00 0.00 C +ATOM 49 ND1 HIS A 4 16.582 6.148 -2.383 1.00 0.00 N +ATOM 50 CE1 HIS A 4 17.883 6.247 -2.183 1.00 0.00 C +ATOM 51 HE1 HIS A 4 18.580 5.822 -2.905 1.00 0.00 H +ATOM 52 NE2 HIS A 4 18.094 6.892 -1.062 1.00 0.00 N +ATOM 53 HE2 HIS A 4 19.004 7.103 -0.677 1.00 0.00 H +ATOM 54 CD2 HIS A 4 16.907 7.235 -0.492 1.00 0.00 C +ATOM 55 HD2 HIS A 4 16.893 7.780 0.451 1.00 0.00 H +ATOM 56 C HIS A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 57 O HIS A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 58 OXT HIS A 4 15.737 8.915 0.084 1.00 0.00 O +TER 59 HIS A 4 +END diff --git a/4AA-large/test/GQLN-traj-state0.pdb b/4AA-large/test/GQLN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7ed985d74fab693b8ed7bc7f6b650f04ecd8ea5a --- /dev/null +++ b/4AA-large/test/GQLN-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.574 1.437 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.566 1.432 -0.926 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLN A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLN A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLN A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLN A 2 10.296 2.370 -2.410 1.00 0.00 C +ATOM 21 OE1 GLN A 2 9.554 1.886 -3.263 1.00 0.00 O +ATOM 22 NE2 GLN A 2 11.627 2.308 -2.488 1.00 0.00 N +ATOM 23 HE21 GLN A 2 12.063 1.849 -3.275 1.00 0.00 H +ATOM 24 HE22 GLN A 2 12.192 2.722 -1.760 1.00 0.00 H +ATOM 25 C GLN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O GLN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N LEU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H LEU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA LEU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA LEU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB LEU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 34 CG LEU A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 35 HG LEU A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 3 10.127 9.527 -0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 3 9.048 9.687 -0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 3 10.636 10.490 -0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 3 10.400 8.946 -0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 3 10.665 10.544 2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 44 C LEU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 45 O LEU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 46 N ASN A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 47 H ASN A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 48 CA ASN A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 49 HA ASN A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 50 CB ASN A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 51 HB2 ASN A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 52 HB3 ASN A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 53 CG ASN A 4 15.951 6.820 -1.232 1.00 0.00 C +ATOM 54 OD1 ASN A 4 16.582 7.342 -0.315 1.00 0.00 O +ATOM 55 ND2 ASN A 4 16.542 6.216 -2.266 1.00 0.00 N +ATOM 56 HD21 ASN A 4 17.550 6.175 -2.315 1.00 0.00 H +ATOM 57 HD22 ASN A 4 15.978 5.802 -2.994 1.00 0.00 H +ATOM 58 C ASN A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 59 O ASN A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 60 OXT ASN A 4 15.739 8.925 0.061 1.00 0.00 O +TER 61 ASN A 4 +END diff --git a/4AA-large/test/GRKT-traj-arrays.npz b/4AA-large/test/GRKT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d945425868956c065fd828ab80939c90a4317f8f --- /dev/null +++ b/4AA-large/test/GRKT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:351d68c867f5cd051f9c61b6d0822a593930d55e137daa3ad4ee549f16bb8cb7 +size 1172271325 diff --git a/4AA-large/test/GRKT-traj-state0.pdb b/4AA-large/test/GRKT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0242cb04cc9059d9e3155b240eadeeedfb84a952 --- /dev/null +++ b/4AA-large/test/GRKT-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.571 1.434 -0.930 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.439 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ARG A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ARG A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ARG A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ARG A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ARG A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ARG A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ARG A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ARG A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 ARG A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 ARG A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD ARG A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 ARG A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 ARG A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 NE ARG A 2 11.737 2.344 -2.424 1.00 0.00 N +ATOM 24 HE ARG A 2 12.223 2.782 -1.655 1.00 0.00 H +ATOM 25 CZ ARG A 2 12.456 1.778 -3.389 1.00 0.00 C +ATOM 26 NH1 ARG A 2 11.889 1.182 -4.434 1.00 0.00 N +ATOM 27 HH11 ARG A 2 10.882 1.151 -4.509 1.00 0.00 H +ATOM 28 HH12 ARG A 2 12.468 0.762 -5.148 1.00 0.00 H +ATOM 29 NH2 ARG A 2 13.782 1.821 -3.287 1.00 0.00 N +ATOM 30 HH21 ARG A 2 14.209 2.274 -2.492 1.00 0.00 H +ATOM 31 HH22 ARG A 2 14.354 1.400 -4.004 1.00 0.00 H +ATOM 32 C ARG A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 33 O ARG A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 34 N LYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 35 H LYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 36 CA LYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 37 HA LYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 38 CB LYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 39 HB2 LYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 40 HB3 LYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 41 CG LYS A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 42 HG2 LYS A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 43 HG3 LYS A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 44 CD LYS A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 45 HD2 LYS A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 46 HD3 LYS A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 47 CE LYS A 3 10.869 10.928 2.389 1.00 0.00 C +ATOM 48 HE2 LYS A 3 11.947 10.769 2.380 1.00 0.00 H +ATOM 49 HE3 LYS A 3 10.575 11.471 1.491 1.00 0.00 H +ATOM 50 NZ LYS A 3 10.499 11.712 3.577 1.00 0.00 N +ATOM 51 HZ1 LYS A 3 10.772 11.209 4.410 1.00 0.00 H +ATOM 52 HZ2 LYS A 3 10.972 12.604 3.552 1.00 0.00 H +ATOM 53 HZ3 LYS A 3 9.500 11.860 3.585 1.00 0.00 H +ATOM 54 C LYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 55 O LYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 56 N THR A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 57 H THR A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 58 CA THR A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 59 HA THR A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 60 CB THR A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 61 HB THR A 4 15.519 6.840 -1.206 1.00 0.00 H +ATOM 62 CG2 THR A 4 13.924 5.400 -1.244 1.00 0.00 C +ATOM 63 HG21 THR A 4 12.835 5.397 -1.271 1.00 0.00 H +ATOM 64 HG22 THR A 4 14.310 4.886 -2.125 1.00 0.00 H +ATOM 65 HG23 THR A 4 14.266 4.886 -0.346 1.00 0.00 H +ATOM 66 OG1 THR A 4 13.980 7.511 -2.411 1.00 0.00 O +ATOM 67 HG1 THR A 4 14.321 7.059 -3.187 1.00 0.00 H +ATOM 68 C THR A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 69 O THR A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 70 OXT THR A 4 15.743 8.898 0.017 1.00 0.00 O +TER 71 THR A 4 +END diff --git a/4AA-large/test/GRSG-traj-arrays.npz b/4AA-large/test/GRSG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3cba3c3466e8eae58feb1ba96fa18d5a5b80887d --- /dev/null +++ b/4AA-large/test/GRSG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a194d5df53cd3085a04f7fdadfc948cd299d48735a7451dd7404ec366d4d7eec +size 875237223 diff --git a/4AA-large/test/GRSG-traj-state0.pdb b/4AA-large/test/GRSG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..220939ea331736baba85cf4adcaeacc63dbdf95f --- /dev/null +++ b/4AA-large/test/GRSG-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.588 1.441 0.945 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.553 1.439 -0.916 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ARG A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ARG A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ARG A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ARG A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ARG A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ARG A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ARG A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ARG A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 ARG A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 ARG A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD ARG A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 ARG A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 ARG A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 NE ARG A 2 11.737 2.344 -2.424 1.00 0.00 N +ATOM 24 HE ARG A 2 12.223 2.782 -1.655 1.00 0.00 H +ATOM 25 CZ ARG A 2 12.456 1.778 -3.389 1.00 0.00 C +ATOM 26 NH1 ARG A 2 11.889 1.182 -4.434 1.00 0.00 N +ATOM 27 HH11 ARG A 2 10.882 1.151 -4.509 1.00 0.00 H +ATOM 28 HH12 ARG A 2 12.468 0.762 -5.148 1.00 0.00 H +ATOM 29 NH2 ARG A 2 13.782 1.821 -3.287 1.00 0.00 N +ATOM 30 HH21 ARG A 2 14.209 2.274 -2.492 1.00 0.00 H +ATOM 31 HH22 ARG A 2 14.354 1.400 -4.004 1.00 0.00 H +ATOM 32 C ARG A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 33 O ARG A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 34 N SER A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 35 H SER A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 36 CA SER A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 37 HA SER A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 38 CB SER A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 39 HB2 SER A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 40 HB3 SER A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 41 OG SER A 3 10.494 8.684 1.197 1.00 0.00 O +ATOM 42 HG SER A 3 10.252 9.196 1.973 1.00 0.00 H +ATOM 43 C SER A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 44 O SER A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 45 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 46 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 47 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 48 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 49 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 50 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 51 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 52 OXT GLY A 4 15.721 8.898 -0.005 1.00 0.00 O +TER 53 GLY A 4 +END diff --git a/4AA-large/test/GSEA-traj-arrays.npz b/4AA-large/test/GSEA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a93ded0a61b08e850caa470e8a6a32108b27333f --- /dev/null +++ b/4AA-large/test/GSEA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:78e754c78d7d76f6b956eec018e3f79504f9ecd2aca63670d5581be68b1c5965 +size 773896650 diff --git a/4AA-large/test/GSEA-traj-state0.pdb b/4AA-large/test/GSEA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..07703d8fcdec50a966c603debdd8f4bb258c80cd --- /dev/null +++ b/4AA-large/test/GSEA-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.573 1.435 0.932 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.571 1.439 -0.930 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N SER A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H SER A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA SER A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA SER A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB SER A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 SER A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 SER A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 OG SER A 2 9.622 3.079 -1.197 1.00 0.00 O +ATOM 18 HG SER A 2 9.962 2.627 -1.973 1.00 0.00 H +ATOM 19 C SER A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 20 O SER A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 21 N GLU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 22 H GLU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 23 CA GLU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 24 HA GLU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 25 CB GLU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 26 HB2 GLU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 27 HB3 GLU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 28 CG GLU A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 29 HG2 GLU A 3 11.609 8.596 1.186 1.00 0.00 H +ATOM 30 HG3 GLU A 3 10.237 9.298 0.296 1.00 0.00 H +ATOM 31 CD GLU A 3 10.147 9.569 2.429 1.00 0.00 C +ATOM 32 OE1 GLU A 3 10.867 9.434 3.454 1.00 0.00 O +ATOM 33 OE2 GLU A 3 9.139 10.318 2.334 1.00 0.00 O +ATOM 34 C GLU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 35 O GLU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 36 N ALA A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 37 H ALA A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 38 CA ALA A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 39 HA ALA A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 40 CB ALA A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 41 HB1 ALA A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 42 HB2 ALA A 4 15.519 6.840 -1.206 1.00 0.00 H +ATOM 43 HB3 ALA A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 44 C ALA A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 45 O ALA A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 46 OXT ALA A 4 15.741 8.890 0.007 1.00 0.00 O +TER 47 ALA A 4 +END diff --git a/4AA-large/test/GTDL-traj-arrays.npz b/4AA-large/test/GTDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ff47d54ba194536d9a37f53ff632e69e1a7a6ff8 --- /dev/null +++ b/4AA-large/test/GTDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e78c44a0bcf3b60ea424b990ea6bf571cc5f4abc0992e6b280174405055713c1 +size 922210740 diff --git a/4AA-large/test/GTDL-traj-state0.pdb b/4AA-large/test/GTDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..72b45475027e2f03d6506b36b723d7f55cfe57c3 --- /dev/null +++ b/4AA-large/test/GTDL-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.579 1.437 0.937 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.558 1.436 -0.920 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N ASP A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H ASP A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA ASP A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA ASP A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB ASP A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 ASP A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 ASP A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 CG ASP A 3 10.539 8.770 1.195 1.00 0.00 C +ATOM 32 OD1 ASP A 3 9.945 9.721 0.620 1.00 0.00 O +ATOM 33 OD2 ASP A 3 11.673 8.837 1.741 1.00 0.00 O +ATOM 34 C ASP A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 35 O ASP A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 36 N LEU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 37 H LEU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 38 CA LEU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 39 HA LEU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 40 CB LEU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 41 HB2 LEU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 42 HB3 LEU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 43 CG LEU A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 44 HG LEU A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 45 CD1 LEU A 4 16.433 6.124 0.063 1.00 0.00 C +ATOM 46 HD11 LEU A 4 16.072 5.095 0.055 1.00 0.00 H +ATOM 47 HD12 LEU A 4 17.523 6.126 0.090 1.00 0.00 H +ATOM 48 HD13 LEU A 4 16.047 6.636 0.944 1.00 0.00 H +ATOM 49 CD2 LEU A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 50 HD21 LEU A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 51 HD22 LEU A 4 17.584 6.125 -2.400 1.00 0.00 H +ATOM 52 HD23 LEU A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 53 C LEU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 54 O LEU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 55 OXT LEU A 4 15.742 8.922 0.039 1.00 0.00 O +TER 56 LEU A 4 +END diff --git a/4AA-large/test/GTFV-traj-arrays.npz b/4AA-large/test/GTFV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..68597e7236490fc1179eb9968c89e144c315f5c3 --- /dev/null +++ b/4AA-large/test/GTFV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5b54bf7d29b05d2634e7173e85796714bfe02fc6239c8861c3d8e5d8808c61eb +size 1007002862 diff --git a/4AA-large/test/GTFV-traj-state0.pdb b/4AA-large/test/GTFV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7db3004afea5105d937de2e10f59a9a914d13a63 --- /dev/null +++ b/4AA-large/test/GTFV-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.553 1.433 -0.916 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.577 1.438 0.936 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N PHE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H PHE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA PHE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA PHE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB PHE A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 PHE A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 PHE A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 CG PHE A 3 10.465 8.786 1.321 1.00 0.00 C +ATOM 32 CD1 PHE A 3 10.186 9.620 2.410 1.00 0.00 C +ATOM 33 HD1 PHE A 3 9.506 9.285 3.193 1.00 0.00 H +ATOM 34 CE1 PHE A 3 10.780 10.885 2.492 1.00 0.00 C +ATOM 35 HE1 PHE A 3 10.563 11.535 3.340 1.00 0.00 H +ATOM 36 CZ PHE A 3 11.653 11.316 1.486 1.00 0.00 C +ATOM 37 HZ PHE A 3 12.115 12.301 1.550 1.00 0.00 H +ATOM 38 CE2 PHE A 3 11.932 10.481 0.397 1.00 0.00 C +ATOM 39 HE2 PHE A 3 12.611 10.816 -0.386 1.00 0.00 H +ATOM 40 CD2 PHE A 3 11.338 9.216 0.315 1.00 0.00 C +ATOM 41 HD2 PHE A 3 11.555 8.566 -0.533 1.00 0.00 H +ATOM 42 C PHE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 43 O PHE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 44 N VAL A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 45 H VAL A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 46 CA VAL A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 47 HA VAL A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 48 CB VAL A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 49 HB VAL A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 50 CG1 VAL A 4 13.951 7.556 -2.490 1.00 0.00 C +ATOM 51 HG11 VAL A 4 14.312 8.585 -2.481 1.00 0.00 H +ATOM 52 HG12 VAL A 4 14.336 7.043 -3.371 1.00 0.00 H +ATOM 53 HG13 VAL A 4 12.861 7.554 -2.517 1.00 0.00 H +ATOM 54 CG2 VAL A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 55 HG21 VAL A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 56 HG22 VAL A 4 16.341 6.328 -2.075 1.00 0.00 H +ATOM 57 HG23 VAL A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 58 C VAL A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 59 O VAL A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 60 OXT VAL A 4 15.743 8.909 0.025 1.00 0.00 O +TER 61 VAL A 4 +END diff --git a/4AA-large/test/GTGG-traj-arrays.npz b/4AA-large/test/GTGG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6c91ffea8871aaf7f35834247d5a59705ffebe19 --- /dev/null +++ b/4AA-large/test/GTGG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:862b9a33f88825886be9a1e87e3fb034a9e5430f203c12c00f4e3716bcc2e3ee +size 641680519 diff --git a/4AA-large/test/GTGG-traj-state0.pdb b/4AA-large/test/GTGG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e04d082fed0fb663b7d8d09b49dfd19a5dbe2a15 --- /dev/null +++ b/4AA-large/test/GTGG-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.577 1.435 0.936 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.558 1.436 -0.920 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N GLY A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H GLY A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA GLY A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 3 9.916 7.166 0.890 1.00 0.00 H +ATOM 29 C GLY A 3 11.719 6.431 0.000 1.00 0.00 C +ATOM 30 O GLY A 3 12.215 5.306 0.000 1.00 0.00 O +ATOM 31 N GLY A 4 12.452 7.547 0.000 1.00 0.00 N +ATOM 32 H GLY A 4 11.998 8.449 0.000 1.00 0.00 H +ATOM 33 CA GLY A 4 13.901 7.511 0.000 1.00 0.00 C +ATOM 34 HA2 GLY A 4 14.252 6.989 0.890 1.00 0.00 H +ATOM 35 HA3 GLY A 4 14.252 6.989 -0.890 1.00 0.00 H +ATOM 36 C GLY A 4 14.466 8.924 0.000 1.00 0.00 C +ATOM 37 O GLY A 4 13.714 9.897 0.000 1.00 0.00 O +ATOM 38 OXT GLY A 4 15.749 8.827 0.000 1.00 0.00 O +TER 39 GLY A 4 +END diff --git a/4AA-large/test/GWAV-traj-arrays.npz b/4AA-large/test/GWAV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..33c4a72eebb049a19fe251d374ce07501c9318f7 --- /dev/null +++ b/4AA-large/test/GWAV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f4975b465263f041f383b6ad767e93e7ca6560c40a184c63e95a79c75c56de39 +size 1006124498 diff --git a/4AA-large/test/GWAV-traj-state0.pdb b/4AA-large/test/GWAV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d9e8fb17daf2587703136ac03938b39127b1087b --- /dev/null +++ b/4AA-large/test/GWAV-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.568 1.434 -0.928 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.430 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N TRP A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H TRP A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA TRP A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA TRP A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB TRP A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 TRP A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 TRP A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG TRP A 2 9.698 3.006 -1.321 1.00 0.00 C +ATOM 18 CD1 TRP A 2 10.423 2.436 -2.293 1.00 0.00 C +ATOM 19 HD1 TRP A 2 9.924 1.956 -3.135 1.00 0.00 H +ATOM 20 NE1 TRP A 2 11.799 2.617 -1.950 1.00 0.00 N +ATOM 21 HE1 TRP A 2 12.587 2.294 -2.493 1.00 0.00 H +ATOM 22 CE2 TRP A 2 11.873 3.270 -0.817 1.00 0.00 C +ATOM 23 CZ2 TRP A 2 13.023 3.659 -0.120 1.00 0.00 C +ATOM 24 HZ2 TRP A 2 14.009 3.417 -0.517 1.00 0.00 H +ATOM 25 CH2 TRP A 2 12.812 4.348 1.069 1.00 0.00 C +ATOM 26 HH2 TRP A 2 13.662 4.681 1.664 1.00 0.00 H +ATOM 27 CZ3 TRP A 2 11.563 4.615 1.505 1.00 0.00 C +ATOM 28 HZ3 TRP A 2 11.416 5.156 2.440 1.00 0.00 H +ATOM 29 CE3 TRP A 2 10.418 4.213 0.786 1.00 0.00 C +ATOM 30 HE3 TRP A 2 9.425 4.446 1.168 1.00 0.00 H +ATOM 31 CD2 TRP A 2 10.631 3.520 -0.412 1.00 0.00 C +ATOM 32 C TRP A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 33 O TRP A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 34 N ALA A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 35 H ALA A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 36 CA ALA A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 37 HA ALA A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 38 CB ALA A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 39 HB1 ALA A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 40 HB2 ALA A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 41 HB3 ALA A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 42 C ALA A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 43 O ALA A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 44 N VAL A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 45 H VAL A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 46 CA VAL A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 47 HA VAL A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 48 CB VAL A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 49 HB VAL A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 50 CG1 VAL A 4 13.951 7.556 -2.490 1.00 0.00 C +ATOM 51 HG11 VAL A 4 14.312 8.585 -2.481 1.00 0.00 H +ATOM 52 HG12 VAL A 4 14.336 7.043 -3.371 1.00 0.00 H +ATOM 53 HG13 VAL A 4 12.861 7.554 -2.517 1.00 0.00 H +ATOM 54 CG2 VAL A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 55 HG21 VAL A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 56 HG22 VAL A 4 16.341 6.328 -2.075 1.00 0.00 H +ATOM 57 HG23 VAL A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 58 C VAL A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 59 O VAL A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 60 OXT VAL A 4 15.742 8.908 0.062 1.00 0.00 O +TER 61 VAL A 4 +END diff --git a/4AA-large/test/GYFG-traj-arrays.npz b/4AA-large/test/GYFG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e4933b7e4f2b58e89e5beb3be8b7a299b290a747 --- /dev/null +++ b/4AA-large/test/GYFG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f7489bbf6ee94e0519b195d48c2e418a9c528df121b077a40c662ec4dbe41569 +size 972187554 diff --git a/4AA-large/test/GYFG-traj-state0.pdb b/4AA-large/test/GYFG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a8ebe0f6a0e1327913b3d978f471f78d2e2c4d79 --- /dev/null +++ b/4AA-large/test/GYFG-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.560 1.450 -0.923 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.580 1.424 0.937 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N TYR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H TYR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA TYR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA TYR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB TYR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 TYR A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 TYR A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG TYR A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 CD1 TYR A 2 10.429 2.474 -2.227 1.00 0.00 C +ATOM 19 HD1 TYR A 2 9.905 2.001 -3.058 1.00 0.00 H +ATOM 20 CE1 TYR A 2 11.828 2.477 -2.193 1.00 0.00 C +ATOM 21 HE1 TYR A 2 12.394 2.006 -2.997 1.00 0.00 H +ATOM 22 CZ TYR A 2 12.501 3.084 -1.126 1.00 0.00 C +ATOM 23 OH TYR A 2 13.860 3.087 -1.092 1.00 0.00 O +ATOM 24 HH TYR A 2 14.255 2.646 -1.848 1.00 0.00 H +ATOM 25 CE2 TYR A 2 11.774 3.689 -0.094 1.00 0.00 C +ATOM 26 HE2 TYR A 2 12.298 4.162 0.737 1.00 0.00 H +ATOM 27 CD2 TYR A 2 10.374 3.686 -0.128 1.00 0.00 C +ATOM 28 HD2 TYR A 2 9.808 4.157 0.676 1.00 0.00 H +ATOM 29 C TYR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 30 O TYR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 31 N PHE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 32 H PHE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 33 CA PHE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 34 HA PHE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 35 CB PHE A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 36 HB2 PHE A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 37 HB3 PHE A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 38 CG PHE A 3 10.465 8.786 1.321 1.00 0.00 C +ATOM 39 CD1 PHE A 3 10.186 9.620 2.410 1.00 0.00 C +ATOM 40 HD1 PHE A 3 9.506 9.285 3.193 1.00 0.00 H +ATOM 41 CE1 PHE A 3 10.780 10.885 2.492 1.00 0.00 C +ATOM 42 HE1 PHE A 3 10.563 11.535 3.340 1.00 0.00 H +ATOM 43 CZ PHE A 3 11.653 11.316 1.486 1.00 0.00 C +ATOM 44 HZ PHE A 3 12.115 12.301 1.550 1.00 0.00 H +ATOM 45 CE2 PHE A 3 11.932 10.481 0.397 1.00 0.00 C +ATOM 46 HE2 PHE A 3 12.611 10.816 -0.386 1.00 0.00 H +ATOM 47 CD2 PHE A 3 11.338 9.216 0.315 1.00 0.00 C +ATOM 48 HD2 PHE A 3 11.555 8.566 -0.533 1.00 0.00 H +ATOM 49 C PHE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 50 O PHE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 51 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 52 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 53 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 54 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 55 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 56 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 57 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 58 OXT GLY A 4 15.721 8.900 -0.039 1.00 0.00 O +TER 59 GLY A 4 +END diff --git a/4AA-large/test/GYLC-traj-arrays.npz b/4AA-large/test/GYLC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1b62b9de00798c1758fe1f66db99f05ee21507f5 --- /dev/null +++ b/4AA-large/test/GYLC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:36b45b21ceb1bb0aab462b8a619702bad486591432950de34d5948e74a973f49 +size 1024550797 diff --git a/4AA-large/test/GYLC-traj-state0.pdb b/4AA-large/test/GYLC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3ec928e759800e8dcb907c040a46785f00e498cc --- /dev/null +++ b/4AA-large/test/GYLC-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.434 -0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.434 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N TYR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H TYR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA TYR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA TYR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB TYR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 TYR A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 TYR A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG TYR A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 CD1 TYR A 2 10.429 2.474 -2.227 1.00 0.00 C +ATOM 19 HD1 TYR A 2 9.905 2.001 -3.058 1.00 0.00 H +ATOM 20 CE1 TYR A 2 11.828 2.477 -2.193 1.00 0.00 C +ATOM 21 HE1 TYR A 2 12.394 2.006 -2.997 1.00 0.00 H +ATOM 22 CZ TYR A 2 12.501 3.084 -1.126 1.00 0.00 C +ATOM 23 OH TYR A 2 13.860 3.087 -1.092 1.00 0.00 O +ATOM 24 HH TYR A 2 14.255 2.646 -1.848 1.00 0.00 H +ATOM 25 CE2 TYR A 2 11.774 3.689 -0.094 1.00 0.00 C +ATOM 26 HE2 TYR A 2 12.298 4.162 0.737 1.00 0.00 H +ATOM 27 CD2 TYR A 2 10.374 3.686 -0.128 1.00 0.00 C +ATOM 28 HD2 TYR A 2 9.808 4.157 0.676 1.00 0.00 H +ATOM 29 C TYR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 30 O TYR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 31 N LEU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 32 H LEU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 33 CA LEU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 34 HA LEU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 35 CB LEU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 36 HB2 LEU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 37 HB3 LEU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 38 CG LEU A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 39 HG LEU A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 40 CD1 LEU A 3 10.127 9.527 -0.063 1.00 0.00 C +ATOM 41 HD11 LEU A 3 9.048 9.687 -0.055 1.00 0.00 H +ATOM 42 HD12 LEU A 3 10.636 10.490 -0.090 1.00 0.00 H +ATOM 43 HD13 LEU A 3 10.400 8.946 -0.944 1.00 0.00 H +ATOM 44 CD2 LEU A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 45 HD21 LEU A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 46 HD22 LEU A 3 10.665 10.544 2.400 1.00 0.00 H +ATOM 47 HD23 LEU A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 48 C LEU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 49 O LEU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 50 N CYS A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 51 H CYS A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 52 CA CYS A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 53 HA CYS A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 54 CB CYS A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 55 HB2 CYS A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 56 HB3 CYS A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 57 SG CYS A 4 16.232 6.739 -1.366 1.00 0.00 S +ATOM 58 HG CYS A 4 16.249 6.074 -2.518 1.00 0.00 H +ATOM 59 C CYS A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 60 O CYS A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 61 OXT CYS A 4 15.741 8.905 0.040 1.00 0.00 O +TER 62 CYS A 4 +END diff --git a/4AA-large/test/HALG-traj-arrays.npz b/4AA-large/test/HALG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bc0daa2606003548cd0f0f88d4d003d6b42a58c2 --- /dev/null +++ b/4AA-large/test/HALG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b08220bfd775ddae14b6a43fb8bf71592d4931d8a1e5739893e377a7e1fef85c +size 940498323 diff --git a/4AA-large/test/HALG-traj-state0.pdb b/4AA-large/test/HALG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ac76b7ccbdc3aedcec306f9588cc39c0f0aea27 --- /dev/null +++ b/4AA-large/test/HALG-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.491 1.308 0.834 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.648 1.451 -0.992 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 40 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 41 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 42 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 43 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 46 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 47 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 54 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 55 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 56 OXT GLY A 4 15.646 9.046 -0.010 1.00 0.00 O +TER 57 GLY A 4 +END diff --git a/4AA-large/test/HAWT-traj-arrays.npz b/4AA-large/test/HAWT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7c8049628d9f98853704207fdad9474fe2bd3192 --- /dev/null +++ b/4AA-large/test/HAWT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:de85d4a4f0ae6957019c8a072a4b0fa3a798cd2c5d37525c5491f8424c758cfb +size 1139726405 diff --git a/4AA-large/test/HAWT-traj-state0.pdb b/4AA-large/test/HAWT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fbb4a25b20257c225f2e7840b5c2ec9b2a0fe342 --- /dev/null +++ b/4AA-large/test/HAWT-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.502 1.306 0.844 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.634 1.445 -0.982 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 39 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 40 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 41 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 42 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 43 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 44 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 45 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 46 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 47 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 48 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 49 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 50 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 51 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 52 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 61 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 62 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 63 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 64 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 65 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 66 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT THR A 4 15.669 9.038 0.036 1.00 0.00 O +TER 69 THR A 4 +END diff --git a/4AA-large/test/HFEN-traj-arrays.npz b/4AA-large/test/HFEN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..659030cf48abad6df1db4e6366cf8a79f8162641 --- /dev/null +++ b/4AA-large/test/HFEN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0d31f33872c13e43099c2f690c8200486b090f3f5ba7dbb31fb951b9cc66ceb1 +size 1157244991 diff --git a/4AA-large/test/HFEN-traj-state0.pdb b/4AA-large/test/HFEN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f2da7499c13f8769b617fb8d5af7daf0206a48c4 --- /dev/null +++ b/4AA-large/test/HFEN-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.646 1.449 -0.990 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.496 1.306 0.838 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 29 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 30 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 31 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 32 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 33 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 34 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 35 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 36 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 37 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 38 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 48 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 49 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 50 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 51 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 52 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 53 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 63 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 64 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 65 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 66 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 67 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT ASN A 4 15.664 9.066 0.056 1.00 0.00 O +TER 70 ASN A 4 +END diff --git a/4AA-large/test/HLDG-traj-arrays.npz b/4AA-large/test/HLDG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..945da2edabcfcc76cd77e3435f2bacfe9f19d493 --- /dev/null +++ b/4AA-large/test/HLDG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3009ab2a86bb49c1b72145f792bad922872093a543f9deb62313b7d293da5cd3 +size 972144489 diff --git a/4AA-large/test/HLDG-traj-state0.pdb b/4AA-large/test/HLDG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7d5e14c1434c9ca5bf257c0ff9631365085d1917 --- /dev/null +++ b/4AA-large/test/HLDG-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.641 1.444 -0.987 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.491 1.311 0.835 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 30 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 31 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 32 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 33 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 36 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 47 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 48 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 49 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 56 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 57 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 58 OXT GLY A 4 15.647 9.046 -0.019 1.00 0.00 O +TER 59 GLY A 4 +END diff --git a/4AA-large/test/HNLV-traj-state0.pdb b/4AA-large/test/HNLV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..70db6cb0a99ab630f79330b2cd1195ffbd61834a --- /dev/null +++ b/4AA-large/test/HNLV-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.492 1.308 0.835 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.643 1.442 -0.987 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 28 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 29 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 30 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 31 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 32 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 60 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 61 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 62 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 63 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 66 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 67 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT VAL A 4 15.666 9.054 0.054 1.00 0.00 O +TER 70 VAL A 4 +END diff --git a/4AA-large/test/HTLE-traj-arrays.npz b/4AA-large/test/HTLE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..645741f653d51143019dbce4a10281f17c44fbf2 --- /dev/null +++ b/4AA-large/test/HTLE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ea8fbd33346ecc67b728668144f109368ac071af752c9c770113f1b1692afa4c +size 1138434921 diff --git a/4AA-large/test/HTLE-traj-state0.pdb b/4AA-large/test/HTLE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bce2c144319f6b1879d46e5800b7ae293606909d --- /dev/null +++ b/4AA-large/test/HTLE-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.492 1.311 0.836 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.639 1.443 -0.985 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 27 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 28 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 29 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 30 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 31 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 32 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 63 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 64 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 65 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 66 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT GLU A 4 15.665 9.055 0.058 1.00 0.00 O +TER 69 GLU A 4 +END diff --git a/4AA-large/test/ICCF-traj-arrays.npz b/4AA-large/test/ICCF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5646f8e83729e21c844add97426fd5326dd02c7e --- /dev/null +++ b/4AA-large/test/ICCF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ff943cd5b11a95c8fbfe47699477f0abcc2acd12e2c40662dc218e48fa7a37ef +size 1072128600 diff --git a/4AA-large/test/ICCF-traj-state0.pdb b/4AA-large/test/ICCF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0328bab86167dfa63f000e67b5a4929ffb96a8a7 --- /dev/null +++ b/4AA-large/test/ICCF-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-03 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.323 1.260 0.602 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.802 1.459 -1.086 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 30 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 31 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 41 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 42 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 52 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 53 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 54 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 55 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 56 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 57 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 58 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 59 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 60 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 61 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 62 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT PHE A 4 15.661 9.063 0.072 1.00 0.00 O +TER 65 PHE A 4 +END diff --git a/4AA-large/test/ICKK-traj-arrays.npz b/4AA-large/test/ICKK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a46365ddf51937fcaea81337609a94bbe5e09f40 --- /dev/null +++ b/4AA-large/test/ICKK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7bddbc8c9d2409566b9a4ea5ed1ae2f485ec91b5ed8965e131b279474e376aca +size 1287824844 diff --git a/4AA-large/test/ICKK-traj-state0.pdb b/4AA-large/test/ICKK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..46a5b48081657e4beb3bf9e5817e0278cd997b99 --- /dev/null +++ b/4AA-large/test/ICKK-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-03 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.803 1.464 -1.086 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.263 0.606 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 30 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 31 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 47 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 48 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 49 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 50 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 51 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 52 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 53 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 68 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 69 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 70 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 71 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 72 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 73 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 74 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 75 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT LYS A 4 15.666 9.051 0.042 1.00 0.00 O +TER 78 LYS A 4 +END diff --git a/4AA-large/test/IDRL-traj-arrays.npz b/4AA-large/test/IDRL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e1a8a23341861a068a630b87289e64907f11d530 --- /dev/null +++ b/4AA-large/test/IDRL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fe6f46d7bdfaa2a739a669c1d3fbebe7ac6831d1042931a65c82ed896e03854c +size 1289414122 diff --git a/4AA-large/test/IDRL-traj-state0.pdb b/4AA-large/test/IDRL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c6c3144c20f3ed4d714821e0d38c1806b6c2e91c --- /dev/null +++ b/4AA-large/test/IDRL-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.325 1.257 0.604 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.802 1.463 -1.086 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 30 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 31 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 32 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 48 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 49 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 50 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 51 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 52 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 53 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 54 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 55 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 56 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 66 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 67 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 68 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 69 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 70 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 71 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 72 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 73 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 74 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 75 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT LEU A 4 15.667 9.062 0.034 1.00 0.00 O +TER 78 LEU A 4 +END diff --git a/4AA-large/test/IHLA-traj-arrays.npz b/4AA-large/test/IHLA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e4b9013df94aebbf8d50cf8ce91b47016bbe3900 --- /dev/null +++ b/4AA-large/test/IHLA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ce356a19f1e43095eefdf2cf6e8588df96c8ff16549449d5a489436606df5ea1 +size 1141141076 diff --git a/4AA-large/test/IHLA-traj-state0.pdb b/4AA-large/test/IHLA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..39e3282987899e357eebf6c68ce8cd5ea2b52399 --- /dev/null +++ b/4AA-large/test/IHLA-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.805 1.460 -1.087 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.324 1.262 0.605 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 31 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 32 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 33 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 34 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 35 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 36 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 37 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 49 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 50 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 51 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 52 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 55 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 56 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 65 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ALA A 4 15.666 9.037 0.012 1.00 0.00 O +TER 69 ALA A 4 +END diff --git a/4AA-large/test/IKFR-traj-arrays.npz b/4AA-large/test/IKFR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f1abf66a0baa4e825f8e68e8d5e2357dfef8e1dd --- /dev/null +++ b/4AA-large/test/IKFR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7f2a2770ce5ab065ffd1e80177c775b7e94f8579670b11a383329bb728cd104f +size 1474125058 diff --git a/4AA-large/test/IKFR-traj-state0.pdb b/4AA-large/test/IKFR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8112b5d6a631052119134ab07b9de51928a0a0ee --- /dev/null +++ b/4AA-large/test/IKFR-traj-state0.pdb @@ -0,0 +1,91 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.326 1.247 0.601 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.800 1.472 -1.086 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 36 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 37 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 38 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 39 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 40 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 41 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 42 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 52 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 53 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 54 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 55 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 56 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 57 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 58 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 59 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 60 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 61 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 62 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 69 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 70 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 71 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 72 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 73 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 74 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 75 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 76 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 77 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 78 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 79 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 80 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 81 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 82 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 83 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 84 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 85 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 86 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 87 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 88 OXT ARG A 4 15.667 9.053 0.026 1.00 0.00 O +TER 89 ARG A 4 +END diff --git a/4AA-large/test/IKII-traj-arrays.npz b/4AA-large/test/IKII-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4b8824a75e62dab32513645df2ecee8d3c512fc6 --- /dev/null +++ b/4AA-large/test/IKII-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:07f54d1a848c9821d97710df99ff794f6fc6435467e5059740278e63a74494b9 +size 1371452034 diff --git a/4AA-large/test/IKII-traj-state0.pdb b/4AA-large/test/IKII-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e1162c9a991e410fb83c8a6cbf1ff3824f8e185f --- /dev/null +++ b/4AA-large/test/IKII-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-03 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.326 1.262 0.608 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.793 1.464 -1.082 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 36 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 37 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 38 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 39 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 40 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 41 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 42 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 49 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 50 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 51 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 52 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 53 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 54 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 55 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 56 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 57 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 58 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 59 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 60 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 61 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 68 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 69 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 70 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 71 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 72 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 73 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 74 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 75 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 76 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 77 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 78 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 79 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 80 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 81 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 82 OXT ILE A 4 15.667 9.053 0.061 1.00 0.00 O +TER 83 ILE A 4 +END diff --git a/4AA-large/test/IKSF-traj-arrays.npz b/4AA-large/test/IKSF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..90ead9e3d245f468ec0ccab6c5ce4c6f827504e7 --- /dev/null +++ b/4AA-large/test/IKSF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:54bac0b92d02c5882830f48e915c602b48b2943ecb6e6b9273a5a7e9fd9a1deb +size 1257896734 diff --git a/4AA-large/test/IKSF-traj-state0.pdb b/4AA-large/test/IKSF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..86b991a2a6408405ac0b5581edb236c09662ace1 --- /dev/null +++ b/4AA-large/test/IKSF-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.803 1.460 -1.087 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.262 0.605 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 36 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 37 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 38 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 39 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 40 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 41 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 42 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 52 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 53 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 63 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 64 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 65 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 66 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 67 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 68 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 69 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 70 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 71 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 72 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 73 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT PHE A 4 15.661 9.063 0.075 1.00 0.00 O +TER 76 PHE A 4 +END diff --git a/4AA-large/test/ILLY-traj-arrays.npz b/4AA-large/test/ILLY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..80e6ae11e00f5e713b2a709c727aed8ef693b1b1 --- /dev/null +++ b/4AA-large/test/ILLY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ddcaeb1ee11ebc7a3e70216c547eee19c0195eca8f678b4c230ad19c6eed6bbd +size 1356949721 diff --git a/4AA-large/test/ILLY-traj-state0.pdb b/4AA-large/test/ILLY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c7f3dd2c92c7c7e72aa6824d3b1ca3db60199eda --- /dev/null +++ b/4AA-large/test/ILLY-traj-state0.pdb @@ -0,0 +1,84 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.812 1.464 -1.092 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.318 1.264 0.596 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 68 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 69 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 70 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 71 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 72 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 73 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 74 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 75 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 76 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 77 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 78 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 79 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 80 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 81 OXT TYR A 4 15.661 9.070 0.065 1.00 0.00 O +TER 82 TYR A 4 +END diff --git a/4AA-large/test/IMYP-traj-arrays.npz b/4AA-large/test/IMYP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c20defd71344cc6563203312b93eeec2480ae963 --- /dev/null +++ b/4AA-large/test/IMYP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:caa8ee013e670276a48cc35c5c4e9fc9b0e501e726cd439696369357b7807684 +size 1240149432 diff --git a/4AA-large/test/IMYP-traj-state0.pdb b/4AA-large/test/IMYP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d2f882d22a10d625a89bb3e61a040057ae03f324 --- /dev/null +++ b/4AA-large/test/IMYP-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.795 1.465 -1.082 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.333 1.248 0.613 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 33 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 34 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 35 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 36 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 37 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 47 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 48 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 49 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 50 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 51 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 52 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 53 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 54 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 55 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 56 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 57 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 58 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 62 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 63 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 64 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 65 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 66 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 67 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 68 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 69 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 70 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 71 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 72 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 73 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 74 OXT PRO A 4 15.667 7.077 1.226 1.00 0.00 O +TER 75 PRO A 4 +END diff --git a/4AA-large/test/ISSK-traj-arrays.npz b/4AA-large/test/ISSK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5f8927486a446f88cac3ca8c9171cea5640359c7 --- /dev/null +++ b/4AA-large/test/ISSK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:50fadf69caf0f831cec41cb5ecaf1319e9fbff8b36692fa4f13dd97b2bb36b9c +size 1105606397 diff --git a/4AA-large/test/ISSK-traj-state0.pdb b/4AA-large/test/ISSK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7ef8804896532a98c97d6b9925e288491830fcdf --- /dev/null +++ b/4AA-large/test/ISSK-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.324 1.251 0.599 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.804 1.465 -1.087 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 41 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 42 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 56 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 58 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 59 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 60 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 61 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 62 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 63 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 64 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LYS A 4 15.665 9.050 0.059 1.00 0.00 O +TER 67 LYS A 4 +END diff --git a/4AA-large/test/ITQD-traj-state0.pdb b/4AA-large/test/ITQD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4420039eccb3f88a256f293ee93a7fc67d2331a8 --- /dev/null +++ b/4AA-large/test/ITQD-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.332 1.250 0.612 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.788 1.462 -1.079 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 47 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 48 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 49 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 50 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 51 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 61 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 62 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 63 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ASP A 4 15.664 9.059 0.079 1.00 0.00 O +TER 66 ASP A 4 +END diff --git a/4AA-large/test/ITVV-traj-arrays.npz b/4AA-large/test/ITVV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..484d9ab37c8be6a5bbf00792990693578c5cc961 --- /dev/null +++ b/4AA-large/test/ITVV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b345598f3dad628e92cd0a92eeb2271ca0baa9381fbc4d99c5d13edf48fa9dcb +size 1140885575 diff --git a/4AA-large/test/ITVV-traj-state0.pdb b/4AA-large/test/ITVV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3e9652f2e966e7603c6ffb4403b13be0fa6f1336 --- /dev/null +++ b/4AA-large/test/ITVV-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.786 1.464 -1.079 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.329 1.259 0.612 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 43 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 44 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 45 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 46 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 49 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 59 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 60 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 61 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 62 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 65 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 66 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT VAL A 4 15.666 9.051 0.057 1.00 0.00 O +TER 69 VAL A 4 +END diff --git a/4AA-large/test/IVAK-traj-arrays.npz b/4AA-large/test/IVAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..331e8779a76e4f82962354d5f9a3fa98f68977d1 --- /dev/null +++ b/4AA-large/test/IVAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:369b0806ac59a8efc4fdc4e39c0e619897af62b1badfdadf82d450686532b1a3 +size 1174555593 diff --git a/4AA-large/test/IVAK-traj-state0.pdb b/4AA-large/test/IVAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aac03d29f68888ecd2a1a5642aaa29a6647a2a93 --- /dev/null +++ b/4AA-large/test/IVAK-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.332 1.255 0.615 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.797 1.460 -1.084 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 45 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 59 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 62 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 63 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 64 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 65 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 66 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 67 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 68 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT LYS A 4 15.665 9.049 0.063 1.00 0.00 O +TER 71 LYS A 4 +END diff --git a/4AA-large/test/IVNE-traj-arrays.npz b/4AA-large/test/IVNE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6a6fbe193114fe1627e0e5222d37a75727562697 --- /dev/null +++ b/4AA-large/test/IVNE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:363cfdf2c11434dc01eedaf0b070254f5ef0bf1d70033a094b834d8c6a3c01ce +size 1124116007 diff --git a/4AA-large/test/IVNE-traj-state0.pdb b/4AA-large/test/IVNE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..65faf3729ead19e878e73e8b458627204259069f --- /dev/null +++ b/4AA-large/test/IVNE-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.796 1.461 -1.083 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.332 1.249 0.613 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 46 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 47 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 48 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 49 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 50 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 62 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 63 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 64 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 65 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT GLU A 4 15.666 9.056 0.053 1.00 0.00 O +TER 68 GLU A 4 +END diff --git a/4AA-large/test/KADL-traj-arrays.npz b/4AA-large/test/KADL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c6b229e66cbedd8c9d80eb79b1c8f93425dc556b --- /dev/null +++ b/4AA-large/test/KADL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:59db102ee56e911260bd90708fee28930fd95a87222f294551a4f7c6556f8649 +size 1106595381 diff --git a/4AA-large/test/KADL-traj-state0.pdb b/4AA-large/test/KADL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9745dc18f4e7aa260691e8fa58b3dddf0676ef23 --- /dev/null +++ b/4AA-large/test/KADL-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-01 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.494 1.311 0.838 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.641 1.445 -0.987 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 43 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 44 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 45 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 57 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 58 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 59 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 60 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 62 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 63 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LEU A 4 15.666 9.065 0.039 1.00 0.00 O +TER 67 LEU A 4 +END diff --git a/4AA-large/test/KAEG-traj-arrays.npz b/4AA-large/test/KAEG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6fca3820511331915fabeac3b5ded9f89895c2fc --- /dev/null +++ b/4AA-large/test/KAEG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:672aaa71db5918f905e9c0f550bbc4250a3f972d5432d2d6bc77b4a0189643dd +size 954675524 diff --git a/4AA-large/test/KAEG-traj-state0.pdb b/4AA-large/test/KAEG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9fd5e418592bc93980b726da640b1a78d0a331fd --- /dev/null +++ b/4AA-large/test/KAEG-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.489 1.297 0.829 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.645 1.439 -0.989 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 43 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 44 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 45 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 46 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 47 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 48 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 55 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 56 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 57 OXT GLY A 4 15.647 9.043 -0.015 1.00 0.00 O +TER 58 GLY A 4 +END diff --git a/4AA-large/test/KDNM-traj-state0.pdb b/4AA-large/test/KDNM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..01e8b1f85ac9eed08aeb04380fa9ac8ed0334511 --- /dev/null +++ b/4AA-large/test/KDNM-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-02 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.492 1.298 0.832 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.649 1.444 -0.992 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 33 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 34 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 35 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 45 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 46 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 47 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 48 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 49 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 62 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 63 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 64 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 65 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 66 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT MET A 4 15.666 9.054 0.046 1.00 0.00 O +TER 69 MET A 4 +END diff --git a/4AA-large/train/AACG-traj-arrays.npz b/4AA-large/train/AACG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5444784a243a40656c347f4e861b15428a9f05cc --- /dev/null +++ b/4AA-large/train/AACG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb6dbf75b1131b896ecdf4211c2d84d049ce2403407004db08b9f8ddb75dea60 +size 69073438 diff --git a/4AA-large/train/AACG-traj-state0.pdb b/4AA-large/train/AACG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..065804714e2cc2936a9fb1cbc320b93af432caa6 --- /dev/null +++ b/4AA-large/train/AACG-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.645 1.443 -0.989 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.494 1.311 0.838 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 29 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 31 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 32 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 33 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 34 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 35 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 36 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 39 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 40 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 41 OXT GLY A 4 15.647 9.042 -0.008 1.00 0.00 O +TER 42 GLY A 4 +END diff --git a/4AA-large/train/AACK-traj-arrays.npz b/4AA-large/train/AACK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2ba08cff51b81004f0b4208c4633c2399931a8e9 --- /dev/null +++ b/4AA-large/train/AACK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:93cd675d8452051671b419ac10234a712418b212b68b41f8e5859042e6e206e5 +size 94073095 diff --git a/4AA-large/train/AACK-traj-state0.pdb b/4AA-large/train/AACK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c131dbbd5c5fb90cfe05c8c4a5aaa98f542552c7 --- /dev/null +++ b/4AA-large/train/AACK-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.491 1.311 0.835 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.642 1.450 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 29 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 31 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 32 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 33 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 34 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 35 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 36 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 37 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 38 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 39 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 40 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 41 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 42 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 43 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 44 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 45 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 46 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 47 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 48 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 49 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 50 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 51 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 52 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 53 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 54 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT LYS A 4 15.665 9.051 0.056 1.00 0.00 O +TER 57 LYS A 4 +END diff --git a/4AA-large/train/AADS-traj-arrays.npz b/4AA-large/train/AADS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6288c68caed091eee04cda63d9bf61a01240d0ac --- /dev/null +++ b/4AA-large/train/AADS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f28f2dbe746cd80ef6de8d0f6147cf0f3d972644d0bed6f3f0306c1ec82d22b5 +size 77381096 diff --git a/4AA-large/train/AADS-traj-state0.pdb b/4AA-large/train/AADS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb3160fe7ff52eebc1c8a188e39061128f184181 --- /dev/null +++ b/4AA-large/train/AADS-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.310 0.837 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.448 -0.986 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 29 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 31 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 32 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 33 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 34 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 35 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 36 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 37 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 38 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 39 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 40 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 41 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 42 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 43 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 44 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 45 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 46 OXT SER A 4 15.666 9.052 0.033 1.00 0.00 O +TER 47 SER A 4 +END diff --git a/4AA-large/train/AAER-traj-arrays.npz b/4AA-large/train/AAER-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fb8f8c18c1c32dd91ee79bd009ed404b8a5215f0 --- /dev/null +++ b/4AA-large/train/AAER-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d8534ae82f5673a6165377534ada71e32a41ae8e277ae23578aa3db3f4a0e005 +size 104025252 diff --git a/4AA-large/train/AAER-traj-state0.pdb b/4AA-large/train/AAER-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..206c14b0bc1e0965eb2e4bb5ace14a3556f72ed1 --- /dev/null +++ b/4AA-large/train/AAER-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.495 1.307 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.645 1.453 -0.989 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 29 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 31 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 32 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 33 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 34 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 35 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 36 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 46 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 47 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 48 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 49 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 50 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 51 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 52 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 53 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 54 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 55 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 56 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 57 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 58 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 59 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 60 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT ARG A 4 15.666 9.052 0.050 1.00 0.00 O +TER 63 ARG A 4 +END diff --git a/4AA-large/train/AAEV-traj-arrays.npz b/4AA-large/train/AAEV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..28da288dc4dc0e097fa9869e116f5b03226a55f9 --- /dev/null +++ b/4AA-large/train/AAEV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8ed280bda47e901cd4224cce398e7333be5cc086d902db5f62ca42c98e50b680 +size 90667247 diff --git a/4AA-large/train/AAEV-traj-state0.pdb b/4AA-large/train/AAEV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4c022673cf6ea24b7f4cf46f621095935270f798 --- /dev/null +++ b/4AA-large/train/AAEV-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.487 1.309 0.830 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.654 1.447 -0.996 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 29 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 31 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 32 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 33 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 34 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 35 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 36 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 45 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 46 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 47 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 48 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 49 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 50 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 51 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT VAL A 4 15.667 9.051 0.049 1.00 0.00 O +TER 55 VAL A 4 +END diff --git a/4AA-large/train/AAKG-traj-arrays.npz b/4AA-large/train/AAKG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..19ed32d0e8d37e8459635572b83be09c05b46021 --- /dev/null +++ b/4AA-large/train/AAKG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:740f26199912b6393991311dc55e2aba0eb952fdee26722cb1dd0f6ee4e34caa +size 87346217 diff --git a/4AA-large/train/AAKG-traj-state0.pdb b/4AA-large/train/AAKG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9721fdcb052a98979cdd608eb2b077962d60dff0 --- /dev/null +++ b/4AA-large/train/AAKG-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.318 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.643 1.448 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 29 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 31 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 32 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 33 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 34 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 35 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 36 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 37 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 38 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 39 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 40 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 41 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 42 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 43 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 50 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 51 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 52 OXT GLY A 4 15.647 9.042 -0.022 1.00 0.00 O +TER 53 GLY A 4 +END diff --git a/4AA-large/train/AASF-traj-arrays.npz b/4AA-large/train/AASF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a2b1fd7e693010f60a0fd184a242d49904612cc0 --- /dev/null +++ b/4AA-large/train/AASF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bae87d6efcac1fe9792aea1b0bc26b864614d1c271ed4ba7ad8ef0d7fec9cc4f +size 90726281 diff --git a/4AA-large/train/AASF-traj-state0.pdb b/4AA-large/train/AASF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eef84495ef1d8bf3f3bcd5044978c6dd0b903903 --- /dev/null +++ b/4AA-large/train/AASF-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.642 1.448 -0.987 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.496 1.320 0.842 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 29 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 31 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 32 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 33 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 34 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 35 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 36 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 37 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 38 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 39 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 40 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 41 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 42 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 43 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 44 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 45 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 46 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 47 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 48 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 49 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 50 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 51 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 52 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT PHE A 4 15.661 9.062 0.075 1.00 0.00 O +TER 55 PHE A 4 +END diff --git a/4AA-large/train/ACES-traj-arrays.npz b/4AA-large/train/ACES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8bbf14afea4aa25e771181874e7f9b50ee66a683 --- /dev/null +++ b/4AA-large/train/ACES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4b18dc3b2c4972cfdf5241e979f4ac3bfbe18918008afab6fd80f9ab53730998 +size 84051204 diff --git a/4AA-large/train/ACES-traj-state0.pdb b/4AA-large/train/ACES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eeb369c2aca95b74e5bcc172d547bf80991d4f48 --- /dev/null +++ b/4AA-large/train/ACES-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.644 1.448 -0.988 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.494 1.312 0.838 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 21 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 22 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 32 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 33 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 34 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 35 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 36 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 37 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 47 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 48 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 49 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 50 OXT SER A 4 15.666 9.049 0.037 1.00 0.00 O +TER 51 SER A 4 +END diff --git a/4AA-large/train/ACGY-traj-arrays.npz b/4AA-large/train/ACGY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4f9ddee3afd4fe54845ce8467c51cd4e393ffb02 --- /dev/null +++ b/4AA-large/train/ACGY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a6a3809aa9cf79277c2e4771cff4b8f35eba170efb94e99d93cca9a01cbfa4a +size 87454175 diff --git a/4AA-large/train/ACGY-traj-state0.pdb b/4AA-large/train/ACGY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ddd8b1d292c5ea85d89d235634cbb38e515cb0a3 --- /dev/null +++ b/4AA-large/train/ACGY-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.305 0.836 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.645 1.453 -0.989 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 21 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 22 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 29 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 30 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 31 N TYR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 32 H TYR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 33 CA TYR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 34 HA TYR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 35 CB TYR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 36 HB2 TYR A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 37 HB3 TYR A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 38 CG TYR A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 39 CD1 TYR A 4 16.620 6.312 -2.227 1.00 0.00 C +ATOM 40 HD1 TYR A 4 16.096 5.839 -3.058 1.00 0.00 H +ATOM 41 CE1 TYR A 4 18.019 6.315 -2.193 1.00 0.00 C +ATOM 42 HE1 TYR A 4 18.585 5.844 -2.997 1.00 0.00 H +ATOM 43 CZ TYR A 4 18.692 6.923 -1.126 1.00 0.00 C +ATOM 44 OH TYR A 4 20.051 6.926 -1.092 1.00 0.00 O +ATOM 45 HH TYR A 4 20.446 6.484 -1.848 1.00 0.00 H +ATOM 46 CE2 TYR A 4 17.965 7.528 -0.094 1.00 0.00 C +ATOM 47 HE2 TYR A 4 18.489 8.001 0.737 1.00 0.00 H +ATOM 48 CD2 TYR A 4 16.565 7.525 -0.128 1.00 0.00 C +ATOM 49 HD2 TYR A 4 15.999 7.996 0.676 1.00 0.00 H +ATOM 50 C TYR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 51 O TYR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 52 OXT TYR A 4 15.689 8.995 0.076 1.00 0.00 O +TER 53 TYR A 4 +END diff --git a/4AA-large/train/ACLT-traj-arrays.npz b/4AA-large/train/ACLT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a19a18694dc11d0bd08bf9d100cb6724cc9209f0 --- /dev/null +++ b/4AA-large/train/ACLT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dc3a3adfb7a447bd76b523609ce0cf11ad40fb5f2277a2b696fb9ec1c1dcb838 +size 95739247 diff --git a/4AA-large/train/ACLT-traj-state0.pdb b/4AA-large/train/ACLT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..290024bc4580645b60fbc9dc7009f3752c377651 --- /dev/null +++ b/4AA-large/train/ACLT-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.637 1.452 -0.984 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.498 1.320 0.844 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 21 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 22 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 32 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 33 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 34 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 35 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 36 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 37 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 38 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 39 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 40 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 41 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 49 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 50 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 51 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 52 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 53 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 54 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 55 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT THR A 4 15.667 9.044 0.029 1.00 0.00 O +TER 58 THR A 4 +END diff --git a/4AA-large/train/ACNS-traj-arrays.npz b/4AA-large/train/ACNS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9f9905cb68d50edde5f28c609595df1a3a2af5f8 --- /dev/null +++ b/4AA-large/train/ACNS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:19a8492cf220fb3b79b8a32805953f3645f32e691ac0b5cf2c02b4dc367650e0 +size 82415364 diff --git a/4AA-large/train/ACNS-traj-state0.pdb b/4AA-large/train/ACNS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..25bca51fcfce776b079c2627ed052b64b1f09d3f --- /dev/null +++ b/4AA-large/train/ACNS-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.310 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.644 1.450 -0.989 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 21 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 22 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 32 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 33 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 34 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 35 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 36 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 46 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 47 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 48 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 49 OXT SER A 4 15.666 9.052 0.037 1.00 0.00 O +TER 50 SER A 4 +END diff --git a/4AA-large/train/ACQK-traj-arrays.npz b/4AA-large/train/ACQK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3f040be9b3650551964d60fee5846917bfd96304 --- /dev/null +++ b/4AA-large/train/ACQK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:19d09b24c68e73b4de2933780356eefe16022681a4b7da05fdea66b5285b699a +size 105719270 diff --git a/4AA-large/train/ACQK-traj-state0.pdb b/4AA-large/train/ACQK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9eae3ed8f0da0cec71ed5294fc602137156952bd --- /dev/null +++ b/4AA-large/train/ACQK-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.306 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.645 1.453 -0.990 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 21 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 22 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 32 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 33 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 34 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 35 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 36 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 37 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 38 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 39 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 49 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 50 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 51 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 52 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 53 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 54 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 55 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 56 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 57 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 58 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 59 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 60 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 61 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT LYS A 4 15.666 9.052 0.044 1.00 0.00 O +TER 64 LYS A 4 +END diff --git a/4AA-large/train/ADDR-traj-arrays.npz b/4AA-large/train/ADDR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7c1fb76d6dced7fd64f32eae8bb1ceb4afe3aaa8 --- /dev/null +++ b/4AA-large/train/ADDR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:93d520f16a48046daccb9c8a044421e5797df50b202560e4c258ac40868cf5d1 +size 102411463 diff --git a/4AA-large/train/ADDR-traj-state0.pdb b/4AA-large/train/ADDR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f9fe64f4cfc1da024baa4e8f5e0c2dce7592293f --- /dev/null +++ b/4AA-large/train/ADDR-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.501 1.315 0.845 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.645 1.442 -0.989 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 21 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 22 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 23 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 33 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 34 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 35 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 36 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 37 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 38 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 39 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 40 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 41 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 42 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 43 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 44 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 45 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 46 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 47 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 48 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 49 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 50 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 51 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 52 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 53 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 54 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 55 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 56 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 57 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 58 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 59 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ARG A 4 15.666 9.055 0.047 1.00 0.00 O +TER 62 ARG A 4 +END diff --git a/4AA-large/train/ADGP-traj-arrays.npz b/4AA-large/train/ADGP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..19d71e346427ee0cfffc90c5dc76fd4595c00c61 --- /dev/null +++ b/4AA-large/train/ADGP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b0fe8d0290203af0da300beee62932a7730b0ea04a866ed9fcf6f92519454753 +size 77470083 diff --git a/4AA-large/train/ADGP-traj-state0.pdb b/4AA-large/train/ADGP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e9000fa6a92d615c7a9587567fc65ee98571666b --- /dev/null +++ b/4AA-large/train/ADGP-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.501 1.313 0.845 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.639 1.447 -0.985 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 21 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 22 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 23 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 30 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 31 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 32 N PRO A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 33 CD PRO A 4 11.766 8.966 0.000 1.00 0.00 C +ATOM 34 HD2 PRO A 4 11.462 9.224 1.014 1.00 0.00 H +ATOM 35 HD3 PRO A 4 10.891 8.951 -0.649 1.00 0.00 H +ATOM 36 CG PRO A 4 12.850 9.862 -0.522 1.00 0.00 C +ATOM 37 HG2 PRO A 4 12.817 10.809 0.016 1.00 0.00 H +ATOM 38 HG3 PRO A 4 12.702 10.045 -1.586 1.00 0.00 H +ATOM 39 CB PRO A 4 14.149 9.132 -0.276 1.00 0.00 C +ATOM 40 HB2 PRO A 4 14.650 9.573 0.586 1.00 0.00 H +ATOM 41 HB3 PRO A 4 14.786 9.227 -1.155 1.00 0.00 H +ATOM 42 CA PRO A 4 13.845 7.632 0.000 1.00 0.00 C +ATOM 43 HA PRO A 4 14.237 7.132 -0.886 1.00 0.00 H +ATOM 44 C PRO A 4 14.383 6.948 1.248 1.00 0.00 C +ATOM 45 O PRO A 4 13.614 6.443 2.064 1.00 0.00 O +ATOM 46 OXT PRO A 4 15.669 7.025 1.229 1.00 0.00 O +TER 47 PRO A 4 +END diff --git a/4AA-large/train/ADKK-traj-arrays.npz b/4AA-large/train/ADKK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a2b403341bcf124e440e770f272614e0cd78d9b6 --- /dev/null +++ b/4AA-large/train/ADKK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2609e35a9c39cddddb49d1be3a76770d80614ad10654aca340771b4351a18323 +size 115698866 diff --git a/4AA-large/train/ADKK-traj-state0.pdb b/4AA-large/train/ADKK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5058c85f030b1d6b83d5c4e243ef0005ae2313f9 --- /dev/null +++ b/4AA-large/train/ADKK-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.491 1.314 0.835 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.639 1.455 -0.986 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 21 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 22 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 23 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 35 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 38 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 41 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 45 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 57 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 58 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 59 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 60 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 61 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 62 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 63 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 64 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 65 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 66 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 67 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT LYS A 4 15.666 9.052 0.042 1.00 0.00 O +TER 70 LYS A 4 +END diff --git a/4AA-large/train/ADLT-traj-arrays.npz b/4AA-large/train/ADLT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0827021b6fa09b640783799282b96d94a7ec64f4 --- /dev/null +++ b/4AA-large/train/ADLT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2165c0b5e26d39b76e300cdd679582276be3f493dfc29f137a4a2225f13029be +size 97409548 diff --git a/4AA-large/train/ADLT-traj-state0.pdb b/4AA-large/train/ADLT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4dc03d4e9e477373f9925c8ed36804b608122810 --- /dev/null +++ b/4AA-large/train/ADLT-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.641 1.444 -0.986 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.502 1.318 0.847 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 21 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 22 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 23 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 50 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 51 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 52 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 53 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 54 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 55 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 56 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT THR A 4 15.667 9.044 0.029 1.00 0.00 O +TER 59 THR A 4 +END diff --git a/4AA-large/train/AEFA-traj-arrays.npz b/4AA-large/train/AEFA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e6f8a041de46941a3d86f7fdc04b5840609aef4b --- /dev/null +++ b/4AA-large/train/AEFA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eb1c615b56254dd5191f05049407a59055c0db2a456148ed1159cf4ce4835718 +size 97382693 diff --git a/4AA-large/train/AEFA-traj-state0.pdb b/4AA-large/train/AEFA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e474ac783d0ac63e78037cb604979eb8c2dd2d6 --- /dev/null +++ b/4AA-large/train/AEFA-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.487 1.312 0.831 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.649 1.450 -0.992 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 24 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 25 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 26 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 36 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 37 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 38 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 39 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 40 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 41 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 42 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 43 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 44 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 45 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 46 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 55 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT ALA A 4 15.666 9.035 -0.017 1.00 0.00 O +TER 59 ALA A 4 +END diff --git a/4AA-large/train/AEFL-traj-arrays.npz b/4AA-large/train/AEFL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..17a707c8f474ac67a1f0e01911f169ccca84ec90 --- /dev/null +++ b/4AA-large/train/AEFL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c0ac4a1520d4670f2807e8c32c06adc43e06b3665001c605c7c5287b70b568d0 +size 112368171 diff --git a/4AA-large/train/AEFL-traj-state0.pdb b/4AA-large/train/AEFL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..78714dea1cb0093b641ce6354d760eff486ab2c8 --- /dev/null +++ b/4AA-large/train/AEFL-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.642 1.450 -0.987 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.494 1.308 0.836 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 24 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 25 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 26 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 36 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 37 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 38 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 39 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 40 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 41 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 42 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 43 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 44 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 45 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 46 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 58 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 59 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 60 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 61 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 64 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT LEU A 4 15.667 9.064 0.019 1.00 0.00 O +TER 68 LEU A 4 +END diff --git a/4AA-large/train/AEGA-traj-arrays.npz b/4AA-large/train/AEGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..db73004277cb0b92526137854d00208277d6daf0 --- /dev/null +++ b/4AA-large/train/AEGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:808fdc4e38abf945c9fee7accd8e4b3e1fc68219579448f809ebcc802184147e +size 75852726 diff --git a/4AA-large/train/AEGA-traj-state0.pdb b/4AA-large/train/AEGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e8571507f532420c5a7e167ce71aaaf9c06ed346 --- /dev/null +++ b/4AA-large/train/AEGA-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.641 1.448 -0.987 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.497 1.308 0.840 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 24 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 25 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 26 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 33 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 34 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 35 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 36 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 37 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 38 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 39 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 40 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 41 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 42 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 43 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 44 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 45 OXT ALA A 4 15.694 8.963 0.022 1.00 0.00 O +TER 46 ALA A 4 +END diff --git a/4AA-large/train/AEHG-traj-arrays.npz b/4AA-large/train/AEHG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d44cf1aa47d9b96f02feaafbca8593ee46d91e45 --- /dev/null +++ b/4AA-large/train/AEHG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:af88afc3c3a1572668b43669f251691b63407b981178980d54029dd79755cd0c +size 87412284 diff --git a/4AA-large/train/AEHG-traj-state0.pdb b/4AA-large/train/AEHG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4de6191d90822c902b27a8e405c7713e485091d1 --- /dev/null +++ b/4AA-large/train/AEHG-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.648 1.441 -0.991 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.493 1.309 0.836 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 24 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 25 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 26 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 36 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 37 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 38 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 39 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 40 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 41 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 42 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 43 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 50 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 51 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 52 OXT GLY A 4 15.646 9.045 -0.037 1.00 0.00 O +TER 53 GLY A 4 +END diff --git a/4AA-large/train/AEMA-traj-arrays.npz b/4AA-large/train/AEMA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ae6e8526e6a29ed19ebcc136547e42d5c9aaf9f3 --- /dev/null +++ b/4AA-large/train/AEMA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bb0e8bde0155687122507c6a170a31db3fa27e53d168d8eb3e4a983c546a0341 +size 92416889 diff --git a/4AA-large/train/AEMA-traj-state0.pdb b/4AA-large/train/AEMA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a2ae166e366b006c39a05e5c3d8258ce71d2d316 --- /dev/null +++ b/4AA-large/train/AEMA-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.310 0.837 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.645 1.452 -0.989 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 24 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 25 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 26 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 39 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 40 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 41 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 42 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 43 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 52 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT ALA A 4 15.666 9.033 0.002 1.00 0.00 O +TER 56 ALA A 4 +END diff --git a/4AA-large/train/AEQN-traj-arrays.npz b/4AA-large/train/AEQN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..58868527d36cb9ed62ad919927ea828ac6009013 --- /dev/null +++ b/4AA-large/train/AEQN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c2c2429f52fa9ef7c4416f49a1288581a52699de50d158266c7e2019b7bacf1f +size 99077724 diff --git a/4AA-large/train/AEQN-traj-state0.pdb b/4AA-large/train/AEQN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b645051ef50f3455b2c90290530f60254befc834 --- /dev/null +++ b/4AA-large/train/AEQN-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.645 1.447 -0.989 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.493 1.313 0.837 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 24 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 25 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 26 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 39 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 40 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 41 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 42 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 43 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 53 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 54 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 55 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 56 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 57 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ASN A 4 15.664 9.066 0.051 1.00 0.00 O +TER 60 ASN A 4 +END diff --git a/4AA-large/train/AFDV-traj-arrays.npz b/4AA-large/train/AFDV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..47a39ccd3010ae4e258a51e34a0d33868a41c2a0 --- /dev/null +++ b/4AA-large/train/AFDV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6208cd48943646c7ba14bff0f2f6e6bd148d514a7bb2a05552c72b958dad1fa2 +size 102430442 diff --git a/4AA-large/train/AFDV-traj-state0.pdb b/4AA-large/train/AFDV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..010223030258d11b0b438d92c8bc7927d660b319 --- /dev/null +++ b/4AA-large/train/AFDV-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.469 0.687 -0.183 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.294 2.176 -0.075 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 22 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 23 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 24 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 25 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 26 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 27 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 28 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 29 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 30 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 31 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 41 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 42 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 43 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 52 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 53 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 54 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 55 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 57 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 58 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT VAL A 4 15.667 9.055 0.046 1.00 0.00 O +TER 62 VAL A 4 +END diff --git a/4AA-large/train/AFEE-traj-arrays.npz b/4AA-large/train/AFEE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4bb27b32ce3236d78742b46eb8055ad3bb3d654d --- /dev/null +++ b/4AA-large/train/AFEE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c95d3db019d28a9242b391e7fa46b811ac1184f8e57d0a9c433cf2ee229221c8 +size 105754156 diff --git a/4AA-large/train/AFEE-traj-state0.pdb b/4AA-large/train/AFEE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3839a7c5aa86bdeb0e22cc505647f6f586dc3a86 --- /dev/null +++ b/4AA-large/train/AFEE-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.642 1.445 -0.988 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.498 1.310 0.841 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 22 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 23 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 24 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 25 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 26 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 27 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 28 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 29 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 30 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 31 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 42 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 43 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 44 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 45 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 46 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 58 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 59 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 60 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 61 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT GLU A 4 15.666 9.054 0.053 1.00 0.00 O +TER 64 GLU A 4 +END diff --git a/4AA-large/train/AFQE-traj-arrays.npz b/4AA-large/train/AFQE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0dc806e28e497852d91bd7e1298171ed4670f18c --- /dev/null +++ b/4AA-large/train/AFQE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:39930efcbbec048ad4b908978e5067f82d0c5e13ef41ce989519742fe211f339 +size 109078987 diff --git a/4AA-large/train/AFQE-traj-state0.pdb b/4AA-large/train/AFQE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c1bef10ba02b88926ae7f0f088fa6287e01dc66f --- /dev/null +++ b/4AA-large/train/AFQE-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.310 0.840 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.640 1.455 -0.986 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 22 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 23 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 24 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 25 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 26 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 27 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 28 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 29 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 30 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 31 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 44 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 45 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 46 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 47 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 48 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 60 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 61 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 62 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 63 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT GLU A 4 15.666 9.054 0.048 1.00 0.00 O +TER 66 GLU A 4 +END diff --git a/4AA-large/train/AGAD-traj-arrays.npz b/4AA-large/train/AGAD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6954cbd5ccf37692188808037021cb572e0c2816 --- /dev/null +++ b/4AA-large/train/AGAD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e066e59ec0b8e30c7e97a60790eca0472fdfa3adf0fe7230bb144d7c7438c751 +size 70737950 diff --git a/4AA-large/train/AGAD-traj-state0.pdb b/4AA-large/train/AGAD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3a9b63ca850ee699b7fd38c15cee44450b29c54b --- /dev/null +++ b/4AA-large/train/AGAD-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.491 1.312 0.835 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.648 1.446 -0.991 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 18 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 19 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 20 N ALA A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 21 H ALA A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 22 CA ALA A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 23 HA ALA A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 24 CB ALA A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 28 C ALA A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 29 O ALA A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 30 N ASP A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 31 H ASP A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 32 CA ASP A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 33 HA ASP A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 34 CB ASP A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 35 HB2 ASP A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 36 HB3 ASP A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 37 CG ASP A 4 15.867 7.088 -1.195 1.00 0.00 C +ATOM 38 OD1 ASP A 4 16.455 6.133 -0.620 1.00 0.00 O +ATOM 39 OD2 ASP A 4 16.431 8.074 -1.741 1.00 0.00 O +ATOM 40 C ASP A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 41 O ASP A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 42 OXT ASP A 4 15.598 9.154 0.098 1.00 0.00 O +TER 43 ASP A 4 +END diff --git a/4AA-large/train/AGCT-traj-arrays.npz b/4AA-large/train/AGCT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2a6bf95f04d3fb20514a232620dd3b4e340a1bbf --- /dev/null +++ b/4AA-large/train/AGCT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f80ca78735f96d33e2fa8dcd96b0204de638309070b985829f0258af4b6d0322 +size 75720055 diff --git a/4AA-large/train/AGCT-traj-state0.pdb b/4AA-large/train/AGCT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..51ec8ca2fb58d277e43a811a00cbff36873203d6 --- /dev/null +++ b/4AA-large/train/AGCT-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.489 1.311 0.832 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.652 1.450 -0.994 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 18 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 19 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 20 N CYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 21 H CYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 22 CA CYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 23 HA CYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 24 CB CYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 25 HB2 CYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 26 HB3 CYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 27 SG CYS A 3 10.436 9.177 1.366 1.00 0.00 S +ATOM 28 HG CYS A 3 9.848 9.488 2.518 1.00 0.00 H +ATOM 29 C CYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 30 O CYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 31 N THR A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 32 H THR A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 33 CA THR A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 34 HA THR A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 35 CB THR A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 36 HB THR A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 37 CG2 THR A 4 13.871 5.597 -1.244 1.00 0.00 C +ATOM 38 HG21 THR A 4 12.782 5.568 -1.271 1.00 0.00 H +ATOM 39 HG22 THR A 4 14.270 5.093 -2.125 1.00 0.00 H +ATOM 40 HG23 THR A 4 14.226 5.092 -0.346 1.00 0.00 H +ATOM 41 OG1 THR A 4 13.876 7.710 -2.411 1.00 0.00 O +ATOM 42 HG1 THR A 4 14.227 7.266 -3.187 1.00 0.00 H +ATOM 43 C THR A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 44 O THR A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 45 OXT THR A 4 15.603 9.138 0.031 1.00 0.00 O +TER 46 THR A 4 +END diff --git a/4AA-large/train/AGGM-traj-arrays.npz b/4AA-large/train/AGGM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8d79b24a8507fe52ea67e9751d50dbaf065918e2 --- /dev/null +++ b/4AA-large/train/AGGM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:445dfb15a8aaca9e389fc4503ab8ca76fd6ff7eb12adeca1f682c096b36deeed +size 74111348 diff --git a/4AA-large/train/AGGM-traj-state0.pdb b/4AA-large/train/AGGM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fc5affc37e047d5162d4bceaeff806378dddb7a8 --- /dev/null +++ b/4AA-large/train/AGGM-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.646 1.453 -0.991 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.497 1.304 0.838 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 18 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 19 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 20 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 21 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 22 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 25 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 26 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 27 N MET A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 28 H MET A 4 11.871 8.599 0.000 1.00 0.00 H +ATOM 29 CA MET A 4 13.796 7.708 0.000 1.00 0.00 C +ATOM 30 HA MET A 4 14.160 7.194 0.890 1.00 0.00 H +ATOM 31 CB MET A 4 14.345 6.996 -1.232 1.00 0.00 C +ATOM 32 HB2 MET A 4 13.997 5.964 -1.241 1.00 0.00 H +ATOM 33 HB3 MET A 4 13.997 7.505 -2.131 1.00 0.00 H +ATOM 34 CG MET A 4 15.869 7.018 -1.195 1.00 0.00 C +ATOM 35 HG2 MET A 4 16.219 8.051 -1.186 1.00 0.00 H +ATOM 36 HG3 MET A 4 16.219 6.509 -0.296 1.00 0.00 H +ATOM 37 SD MET A 4 16.537 6.177 -2.652 1.00 0.00 S +ATOM 38 CE MET A 4 18.280 6.356 -2.341 1.00 0.00 C +ATOM 39 HE1 MET A 4 18.533 5.874 -1.397 1.00 0.00 H +ATOM 40 HE2 MET A 4 18.844 5.890 -3.149 1.00 0.00 H +ATOM 41 HE3 MET A 4 18.533 7.415 -2.287 1.00 0.00 H +ATOM 42 C MET A 4 14.344 9.128 0.000 1.00 0.00 C +ATOM 43 O MET A 4 13.581 10.091 0.000 1.00 0.00 O +ATOM 44 OXT MET A 4 15.630 9.078 0.060 1.00 0.00 O +TER 45 MET A 4 +END diff --git a/4AA-large/train/AGHG-traj-arrays.npz b/4AA-large/train/AGHG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ea570ac874b9da77b0ac158e90e0a9beaf3c5ea3 --- /dev/null +++ b/4AA-large/train/AGHG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:53634e2814ee18b8b9f8e4c348c726bbc22d827ff1fb72634c676e91d9b543fb +size 74014956 diff --git a/4AA-large/train/AGHG-traj-state0.pdb b/4AA-large/train/AGHG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e7dbbec2367da2269517f5d8285bb6c30d2df11d --- /dev/null +++ b/4AA-large/train/AGHG-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.639 1.445 -0.985 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.495 1.313 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 18 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 19 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 20 N HIS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 21 H HIS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 22 CA HIS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 23 HA HIS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 24 CB HIS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 25 HB2 HIS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 26 HB3 HIS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 27 CG HIS A 3 10.330 8.898 1.321 1.00 0.00 C +ATOM 28 ND1 HIS A 3 10.062 9.754 2.383 1.00 0.00 N +ATOM 29 CE1 HIS A 3 10.730 10.874 2.183 1.00 0.00 C +ATOM 30 HE1 HIS A 3 10.658 11.688 2.905 1.00 0.00 H +ATOM 31 NE2 HIS A 3 11.401 10.776 1.062 1.00 0.00 N +ATOM 32 HE2 HIS A 3 11.994 11.497 0.677 1.00 0.00 H +ATOM 33 CD2 HIS A 3 11.180 9.561 0.492 1.00 0.00 C +ATOM 34 HD2 HIS A 3 11.662 9.306 -0.451 1.00 0.00 H +ATOM 35 C HIS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 36 O HIS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 37 N GLY A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 38 H GLY A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 39 CA GLY A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 40 HA2 GLY A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 41 HA3 GLY A 4 14.154 7.243 -0.890 1.00 0.00 H +ATOM 42 C GLY A 4 14.297 9.185 0.000 1.00 0.00 C +ATOM 43 O GLY A 4 13.510 10.130 0.000 1.00 0.00 O +ATOM 44 OXT GLY A 4 15.582 9.141 -0.037 1.00 0.00 O +TER 45 GLY A 4 +END diff --git a/4AA-large/train/AGKI-traj-arrays.npz b/4AA-large/train/AGKI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b681c6dbedd8f0508f5d51a1e400d577c91bc2b1 --- /dev/null +++ b/4AA-large/train/AGKI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c1ca1d4f5d4717e5c06cdd4a3aeffee5c45f675dcefcced4a3deffa23e50b13c +size 102305871 diff --git a/4AA-large/train/AGKI-traj-state0.pdb b/4AA-large/train/AGKI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e554a8f09b996fcede2eb551a8779e94a1353f0c --- /dev/null +++ b/4AA-large/train/AGKI-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.491 1.314 0.834 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.647 1.438 -0.989 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 18 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 19 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 20 N LYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 21 H LYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 22 CA LYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 23 HA LYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 24 CB LYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 27 CG LYS A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 30 CD LYS A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 33 CE LYS A 3 10.681 11.050 2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 3 11.763 10.916 2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 3 10.374 11.585 1.491 1.00 0.00 H +ATOM 36 NZ LYS A 3 10.293 11.824 3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 3 10.578 11.328 4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 3 10.744 12.727 3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 3 9.291 11.948 3.585 1.00 0.00 H +ATOM 40 C LYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 41 O LYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 42 N ILE A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 43 H ILE A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 44 CA ILE A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 45 HA ILE A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 46 CB ILE A 4 14.301 7.040 -1.245 1.00 0.00 C +ATOM 47 HB ILE A 4 13.950 6.008 -1.246 1.00 0.00 H +ATOM 48 CG2 ILE A 4 13.784 7.753 -2.490 1.00 0.00 C +ATOM 49 HG21 ILE A 4 14.134 8.785 -2.491 1.00 0.00 H +ATOM 50 HG22 ILE A 4 14.153 7.244 -3.381 1.00 0.00 H +ATOM 51 HG23 ILE A 4 12.694 7.740 -2.491 1.00 0.00 H +ATOM 52 CG1 ILE A 4 15.826 7.059 -1.245 1.00 0.00 C +ATOM 53 HG12 ILE A 4 16.177 8.090 -1.245 1.00 0.00 H +ATOM 54 HG13 ILE A 4 16.196 6.549 -0.355 1.00 0.00 H +ATOM 55 CD1 ILE A 4 16.343 6.346 -2.490 1.00 0.00 C +ATOM 56 HD11 ILE A 4 15.973 6.855 -3.381 1.00 0.00 H +ATOM 57 HD12 ILE A 4 17.433 6.359 -2.491 1.00 0.00 H +ATOM 58 HD13 ILE A 4 15.992 5.314 -2.491 1.00 0.00 H +ATOM 59 C ILE A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 60 O ILE A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 61 OXT ILE A 4 15.602 9.150 0.049 1.00 0.00 O +TER 62 ILE A 4 +END diff --git a/4AA-large/train/AGKP-traj-arrays.npz b/4AA-large/train/AGKP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..78757f21fae26a48dbd05440ec48b478bec0cec9 --- /dev/null +++ b/4AA-large/train/AGKP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:41e727d6b097c531da147b99bde9c641dbbb0fb666429beb8ce18e1ef39a01f3 +size 93943600 diff --git a/4AA-large/train/AGKP-traj-state0.pdb b/4AA-large/train/AGKP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3f2f42127f95831302b0198b997de657102ac091 --- /dev/null +++ b/4AA-large/train/AGKP-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.646 1.452 -0.991 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.490 1.312 0.834 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 18 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 19 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 20 N LYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 21 H LYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 22 CA LYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 23 HA LYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 24 CB LYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 27 CG LYS A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 30 CD LYS A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 33 CE LYS A 3 10.681 11.050 2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 3 11.763 10.916 2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 3 10.374 11.585 1.491 1.00 0.00 H +ATOM 36 NZ LYS A 3 10.293 11.824 3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 3 10.578 11.328 4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 3 10.744 12.727 3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 3 9.291 11.948 3.585 1.00 0.00 H +ATOM 40 C LYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 41 O LYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 42 N PRO A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 43 CD PRO A 4 11.675 9.035 0.000 1.00 0.00 C +ATOM 44 HD2 PRO A 4 11.365 9.286 1.014 1.00 0.00 H +ATOM 45 HD3 PRO A 4 10.800 8.999 -0.649 1.00 0.00 H +ATOM 46 CG PRO A 4 12.736 9.958 -0.522 1.00 0.00 C +ATOM 47 HG2 PRO A 4 12.681 10.904 0.016 1.00 0.00 H +ATOM 48 HG3 PRO A 4 12.584 10.136 -1.586 1.00 0.00 H +ATOM 49 CB PRO A 4 14.053 9.260 -0.276 1.00 0.00 C +ATOM 50 HB2 PRO A 4 14.543 9.713 0.586 1.00 0.00 H +ATOM 51 HB3 PRO A 4 14.688 9.370 -1.155 1.00 0.00 H +ATOM 52 CA PRO A 4 13.786 7.753 0.000 1.00 0.00 C +ATOM 53 HA PRO A 4 14.190 7.262 -0.886 1.00 0.00 H +ATOM 54 C PRO A 4 14.340 7.082 1.248 1.00 0.00 C +ATOM 55 O PRO A 4 13.584 6.558 2.064 1.00 0.00 O +ATOM 56 OXT PRO A 4 15.625 7.181 1.226 1.00 0.00 O +TER 57 PRO A 4 +END diff --git a/4AA-large/train/AGPA-traj-arrays.npz b/4AA-large/train/AGPA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..18fd01d6ecfec5fa6f3b498c82f2ba72029e9014 --- /dev/null +++ b/4AA-large/train/AGPA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6e190f6f2e6fd86c3b262fc76b5e358a83074429aed410edd86fb2db2fc2ec69 +size 74107573 diff --git a/4AA-large/train/AGPA-traj-state0.pdb b/4AA-large/train/AGPA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bca9cf910e55f368ef0095fd2d956ddbd7a7808e --- /dev/null +++ b/4AA-large/train/AGPA-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.648 1.445 -0.991 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.495 1.313 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 18 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 19 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 20 N PRO A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 21 CD PRO A 3 10.397 4.262 0.000 1.00 0.00 C +ATOM 22 HD2 PRO A 3 10.493 3.875 -1.014 1.00 0.00 H +ATOM 23 HD3 PRO A 3 9.995 3.484 0.649 1.00 0.00 H +ATOM 24 CG PRO A 3 11.682 4.834 0.522 1.00 0.00 C +ATOM 25 HG2 PRO A 3 12.516 4.384 -0.016 1.00 0.00 H +ATOM 26 HG3 PRO A 3 11.780 4.620 1.586 1.00 0.00 H +ATOM 27 CB PRO A 3 11.606 6.322 0.276 1.00 0.00 C +ATOM 28 HB2 PRO A 3 12.224 6.575 -0.586 1.00 0.00 H +ATOM 29 HB3 PRO A 3 11.974 6.851 1.155 1.00 0.00 H +ATOM 30 CA PRO A 3 10.127 6.717 0.000 1.00 0.00 C +ATOM 31 HA PRO A 3 9.853 7.290 0.886 1.00 0.00 H +ATOM 32 C PRO A 3 9.753 7.503 -1.248 1.00 0.00 C +ATOM 33 O PRO A 3 8.960 7.039 -2.064 1.00 0.00 O +ATOM 34 N ALA A 4 10.329 8.699 -1.396 1.00 0.00 N +ATOM 35 H ALA A 4 10.975 9.038 -0.698 1.00 0.00 H +ATOM 36 CA ALA A 4 10.055 9.544 -2.541 1.00 0.00 C +ATOM 37 HA ALA A 4 10.340 9.021 -3.455 1.00 0.00 H +ATOM 38 CB ALA A 4 8.574 9.896 -2.622 1.00 0.00 C +ATOM 39 HB1 ALA A 4 8.276 10.428 -1.718 1.00 0.00 H +ATOM 40 HB2 ALA A 4 8.398 10.531 -3.491 1.00 0.00 H +ATOM 41 HB3 ALA A 4 7.987 8.982 -2.716 1.00 0.00 H +ATOM 42 C ALA A 4 10.840 10.846 -2.461 1.00 0.00 C +ATOM 43 O ALA A 4 11.586 11.067 -1.510 1.00 0.00 O +ATOM 44 OXT ALA A 4 10.572 11.542 -3.512 1.00 0.00 O +TER 45 ALA A 4 +END diff --git a/4AA-large/train/AGTA-traj-arrays.npz b/4AA-large/train/AGTA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..debeb10667d2917d6b264f1410f687a0130df132 --- /dev/null +++ b/4AA-large/train/AGTA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4a962c4b75170f3279aef4f0d6a6d65595f4c8c4d0f8c9a1e34198c45f7b6847 +size 74055942 diff --git a/4AA-large/train/AGTA-traj-state0.pdb b/4AA-large/train/AGTA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4ed9d3ac010cb9264e77875eda99d9b03bb87db0 --- /dev/null +++ b/4AA-large/train/AGTA-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.649 1.447 -0.992 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.489 1.312 0.832 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 18 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 19 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 20 N THR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 21 H THR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 22 CA THR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 23 HA THR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 24 CB THR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 25 HB THR A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 26 CG2 THR A 3 8.210 7.705 1.244 1.00 0.00 C +ATOM 27 HG21 THR A 3 7.723 6.730 1.271 1.00 0.00 H +ATOM 28 HG22 THR A 3 7.921 8.279 2.125 1.00 0.00 H +ATOM 29 HG23 THR A 3 7.902 8.240 0.346 1.00 0.00 H +ATOM 30 OG1 THR A 3 10.126 6.817 2.411 1.00 0.00 O +ATOM 31 HG1 THR A 3 9.873 7.322 3.187 1.00 0.00 H +ATOM 32 C THR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 33 O THR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 34 N ALA A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 35 H ALA A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 36 CA ALA A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 37 HA ALA A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 38 CB ALA A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 39 HB1 ALA A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 40 HB2 ALA A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 41 HB3 ALA A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 42 C ALA A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 43 O ALA A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 44 OXT ALA A 4 15.601 9.129 0.020 1.00 0.00 O +TER 45 ALA A 4 +END diff --git a/4AA-large/train/AHGD-traj-arrays.npz b/4AA-large/train/AHGD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..601a14b434fe2c37a59d33be9d0faf9c63745899 --- /dev/null +++ b/4AA-large/train/AHGD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:89a564065e33d840ca62f50846588a4ee2dd8d20df0e8bd8f15f25dd1134deaa +size 82468709 diff --git a/4AA-large/train/AHGD-traj-state0.pdb b/4AA-large/train/AHGD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e38e53391e250ceab217ea6f8616593c9b4b8ce6 --- /dev/null +++ b/4AA-large/train/AHGD-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.493 1.318 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.646 1.448 -0.990 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 22 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 23 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 24 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 25 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 26 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 27 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 28 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 35 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 36 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 37 N ASP A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 38 H ASP A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 39 CA ASP A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 40 HA ASP A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 41 CB ASP A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 42 HB2 ASP A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 43 HB3 ASP A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 44 CG ASP A 4 15.910 6.917 -1.195 1.00 0.00 C +ATOM 45 OD1 ASP A 4 16.474 5.948 -0.620 1.00 0.00 O +ATOM 46 OD2 ASP A 4 16.497 7.889 -1.741 1.00 0.00 O +ATOM 47 C ASP A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 48 O ASP A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 49 OXT ASP A 4 15.691 8.988 0.099 1.00 0.00 O +TER 50 ASP A 4 +END diff --git a/4AA-large/train/AHIE-traj-arrays.npz b/4AA-large/train/AHIE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..364655975b6c811f5ca95f923b9a4a319d1e0e87 --- /dev/null +++ b/4AA-large/train/AHIE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8dcfba86cf568fb559ec8f7121b04e9986cb50fa27bd4fa82dbc18de65eff022 +size 107420025 diff --git a/4AA-large/train/AHIE-traj-state0.pdb b/4AA-large/train/AHIE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..133b9ee60a8ebe346592ef4124ae1009e4aa0d10 --- /dev/null +++ b/4AA-large/train/AHIE-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.495 1.308 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.451 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 22 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 23 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 24 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 25 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 26 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 27 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 28 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 35 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 36 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 37 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 38 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 39 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 40 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 41 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 42 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 43 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 44 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 45 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 46 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 47 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 59 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 60 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 61 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 62 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT GLU A 4 15.666 9.053 0.058 1.00 0.00 O +TER 65 GLU A 4 +END diff --git a/4AA-large/train/AHKN-traj-arrays.npz b/4AA-large/train/AHKN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7adc7c05a8375052d08e8bb984c367c2d826dc41 --- /dev/null +++ b/4AA-large/train/AHKN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:00fbc839a906b43a62672939eaf357b2ec18c44f9e17d7ca78a3d7edba82c30e +size 110723296 diff --git a/4AA-large/train/AHKN-traj-state0.pdb b/4AA-large/train/AHKN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a9530b6ebe953616d6a05eff5727ee747621432d --- /dev/null +++ b/4AA-large/train/AHKN-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.649 1.451 -0.992 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.495 1.311 0.838 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 22 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 23 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 24 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 25 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 26 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 27 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 28 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 41 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 44 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 45 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 46 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 47 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 48 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 49 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 50 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 60 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 61 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 62 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 63 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 64 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT ASN A 4 15.664 9.066 0.049 1.00 0.00 O +TER 67 ASN A 4 +END diff --git a/4AA-large/train/AHLG-traj-arrays.npz b/4AA-large/train/AHLG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..46abca00d2d687207a4b38f31b29a2d28ce475b1 --- /dev/null +++ b/4AA-large/train/AHLG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0f1d5bf356045034e9c37a4e5ec0a4bd50eb96b5a13fcdf0c1ad8273f34a96e3 +size 94104452 diff --git a/4AA-large/train/AHLG-traj-state0.pdb b/4AA-large/train/AHLG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..64b36344e4249fb69a23a2421f9e64811cb1d5a7 --- /dev/null +++ b/4AA-large/train/AHLG-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.486 1.310 0.829 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.646 1.449 -0.990 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 22 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 23 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 24 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 25 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 26 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 27 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 28 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 40 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 41 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 42 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 43 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 46 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 47 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 54 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 55 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 56 OXT GLY A 4 15.647 9.046 -0.009 1.00 0.00 O +TER 57 GLY A 4 +END diff --git a/4AA-large/train/AHST-traj-arrays.npz b/4AA-large/train/AHST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1b0e8334d4853cc034406779fb18e4bbb91ce55d --- /dev/null +++ b/4AA-large/train/AHST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3bffe19861dc9789963bb84834293fa39c949b947afbe59894a263f76ed86ad3 +size 92447636 diff --git a/4AA-large/train/AHST-traj-state0.pdb b/4AA-large/train/AHST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..048b1f5db475db9cac686cbc99976f2d5116a603 --- /dev/null +++ b/4AA-large/train/AHST-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.493 1.313 0.837 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.642 1.449 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 22 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 23 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 24 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 25 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 26 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 27 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 28 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 38 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 39 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 47 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 48 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 49 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 50 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 51 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 52 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 53 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT THR A 4 15.667 9.041 0.033 1.00 0.00 O +TER 56 THR A 4 +END diff --git a/4AA-large/train/AHTR-traj-arrays.npz b/4AA-large/train/AHTR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f7e863efa69a56c92797899cfc378648654ac326 --- /dev/null +++ b/4AA-large/train/AHTR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:71b7ead2f5e80b6684c717222b65ed47c46349a7fe89360152b410ef7e6f1bf4 +size 114125418 diff --git a/4AA-large/train/AHTR-traj-state0.pdb b/4AA-large/train/AHTR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5cddbee2d0011c0a84312e70c3afbab6e4fb9305 --- /dev/null +++ b/4AA-large/train/AHTR-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.306 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.644 1.453 -0.989 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 22 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 23 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 24 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 25 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 26 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 27 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 28 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 37 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 38 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 39 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 40 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 41 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 42 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 56 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 58 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 59 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 60 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 61 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 62 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 63 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 64 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 65 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 66 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ARG A 4 15.665 9.050 0.064 1.00 0.00 O +TER 69 ARG A 4 +END diff --git a/4AA-large/train/AIER-traj-arrays.npz b/4AA-large/train/AIER-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f0c4d91aa9b25135ee01cb267f4c98e7e7981d0b --- /dev/null +++ b/4AA-large/train/AIER-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:45fe66c9553bb9a74bf6e8f94703a19f29ad14685d0bc5a51d30b36ca4381f6a +size 119054793 diff --git a/4AA-large/train/AIER-traj-state0.pdb b/4AA-large/train/AIER-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..74687208dcb70c85d307bf9c4f9abcb28f9353a1 --- /dev/null +++ b/4AA-large/train/AIER-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.633 1.449 -0.981 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.497 1.315 0.841 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 18 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 19 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 20 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 21 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 22 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 23 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 24 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 25 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 26 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 27 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 28 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 29 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 30 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 40 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 41 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 42 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 43 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 44 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 45 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 57 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 58 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 59 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 60 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 61 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 62 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 63 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 64 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 65 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 66 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 67 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 68 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 69 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT ARG A 4 15.666 9.052 0.051 1.00 0.00 O +TER 72 ARG A 4 +END diff --git a/4AA-large/train/AIGT-traj-arrays.npz b/4AA-large/train/AIGT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..111289eea8815d112dd21af42cdd056defe411c0 --- /dev/null +++ b/4AA-large/train/AIGT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fc2dcc514a772301399ccfbb4d30be33932c292231e7e60f373594ae6b6fe48e +size 89131461 diff --git a/4AA-large/train/AIGT-traj-state0.pdb b/4AA-large/train/AIGT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5cb5442b85f5e3dfc8a2326e0ea302978a31e7a0 --- /dev/null +++ b/4AA-large/train/AIGT-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.634 1.447 -0.982 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.500 1.311 0.844 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 18 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 19 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 20 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 21 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 22 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 23 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 24 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 25 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 26 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 27 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 28 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 29 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 30 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 37 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 38 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 39 N THR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 40 H THR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 41 CA THR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 42 HA THR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 43 CB THR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 44 HB THR A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 45 CG2 THR A 4 13.878 5.475 -1.244 1.00 0.00 C +ATOM 46 HG21 THR A 4 12.788 5.473 -1.271 1.00 0.00 H +ATOM 47 HG22 THR A 4 14.264 4.962 -2.125 1.00 0.00 H +ATOM 48 HG23 THR A 4 14.220 4.962 -0.346 1.00 0.00 H +ATOM 49 OG1 THR A 4 13.934 7.587 -2.411 1.00 0.00 O +ATOM 50 HG1 THR A 4 14.274 7.135 -3.187 1.00 0.00 H +ATOM 51 C THR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 52 O THR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 53 OXT THR A 4 15.695 8.970 0.038 1.00 0.00 O +TER 54 THR A 4 +END diff --git a/4AA-large/train/AIVK-traj-arrays.npz b/4AA-large/train/AIVK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4cdef821c273077259dc5907722acad2a638c097 --- /dev/null +++ b/4AA-large/train/AIVK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1d953860ce3b04c0aefe3af3eee39b300e280c246634e62ed7015cebf519cfc3 +size 117415572 diff --git a/4AA-large/train/AIVK-traj-state0.pdb b/4AA-large/train/AIVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7b2763a14a550301d482b809d5be49f58c1a39b5 --- /dev/null +++ b/4AA-large/train/AIVK-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.635 1.447 -0.982 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.499 1.312 0.843 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 18 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 19 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 20 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 21 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 22 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 23 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 24 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 25 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 26 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 27 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 28 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 29 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 30 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 39 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 40 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 41 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 42 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 45 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 59 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 62 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 63 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 64 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 65 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 66 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 67 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 68 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT LYS A 4 15.665 9.051 0.058 1.00 0.00 O +TER 71 LYS A 4 +END diff --git a/4AA-large/train/AKKS-traj-arrays.npz b/4AA-large/train/AKKS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f3669fd878c6b014cfea6134f170c5dd68b338e8 --- /dev/null +++ b/4AA-large/train/AKKS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ddf670af7872eaf9b312173f74c72de6cd9863094a140bc87bf64bdf040f2d46 +size 114050141 diff --git a/4AA-large/train/AKKS-traj-state0.pdb b/4AA-large/train/AKKS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2cddba776ec035047913f0bd634e2f026314b6a0 --- /dev/null +++ b/4AA-large/train/AKKS-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.643 1.446 -0.988 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.497 1.303 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 27 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 28 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 29 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 30 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 31 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 32 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 33 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 46 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 47 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 48 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 49 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 50 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 51 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 52 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 53 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 54 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 55 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 65 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 66 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT SER A 4 15.666 9.049 0.030 1.00 0.00 O +TER 69 SER A 4 +END diff --git a/4AA-large/train/AKMC-traj-arrays.npz b/4AA-large/train/AKMC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..13d9e0b06f8c9fb3c9b169e16e969211f6654b9f --- /dev/null +++ b/4AA-large/train/AKMC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e0414bf1efaa9e2a6c8d8dc7f89ba6bc0d0252f58cc87118d485c5ee271d6c91 +size 105739427 diff --git a/4AA-large/train/AKMC-traj-state0.pdb b/4AA-large/train/AKMC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..35b3e356bcb618c908965077909d2b5edd3a8e4d --- /dev/null +++ b/4AA-large/train/AKMC-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.495 1.314 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.633 1.446 -0.980 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 27 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 28 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 29 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 30 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 31 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 32 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 33 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 46 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 47 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 48 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 49 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 50 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 60 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 61 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT CYS A 4 15.666 9.044 0.029 1.00 0.00 O +TER 64 CYS A 4 +END diff --git a/4AA-large/train/AKPA-traj-arrays.npz b/4AA-large/train/AKPA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1d12c904df7c633930a1075048603bacc772ae24 --- /dev/null +++ b/4AA-large/train/AKPA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9770506842a475597f738ee4ea2a335c8c52038223e12c432d8226e7bf687f90 +size 99167298 diff --git a/4AA-large/train/AKPA-traj-state0.pdb b/4AA-large/train/AKPA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4b11a957b2793184c74f786ac75166e6ead7dae2 --- /dev/null +++ b/4AA-large/train/AKPA-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.493 1.312 0.837 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.451 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 27 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 28 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 29 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 30 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 31 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 32 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 33 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 37 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 38 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 39 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 40 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 41 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 42 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 43 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 44 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 45 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 46 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 47 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 48 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 49 N ALA A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 50 H ALA A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 51 CA ALA A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 52 HA ALA A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 53 CB ALA A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 54 HB1 ALA A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 55 HB2 ALA A 4 8.480 10.521 -3.491 1.00 0.00 H +ATOM 56 HB3 ALA A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 57 C ALA A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 58 O ALA A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 59 OXT ALA A 4 10.665 11.506 -3.511 1.00 0.00 O +TER 60 ALA A 4 +END diff --git a/4AA-large/train/AKQD-traj-arrays.npz b/4AA-large/train/AKQD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a1ac3aa58bdbd0cd3a2763890e13d91bc017b436 --- /dev/null +++ b/4AA-large/train/AKQD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:de3703246d9bc4b836c6895cbda46ec6a46a230c117fb1353755267561bafa90 +size 107407692 diff --git a/4AA-large/train/AKQD-traj-state0.pdb b/4AA-large/train/AKQD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..38212550b55266049e6c0c870c9b9237bf556549 --- /dev/null +++ b/4AA-large/train/AKQD-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.493 1.322 0.840 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.633 1.441 -0.981 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 27 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 28 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 29 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 30 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 31 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 32 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 33 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 46 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 47 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 48 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 49 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 50 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 60 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 61 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 62 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ASP A 4 15.664 9.060 0.079 1.00 0.00 O +TER 65 ASP A 4 +END diff --git a/4AA-large/train/ALDA-traj-arrays.npz b/4AA-large/train/ALDA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..da5d34e17c3d21c412eb797d22142b77a324da96 --- /dev/null +++ b/4AA-large/train/ALDA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6543fe3c78b18b3aa39e0c3d44ac8d2f8840cbea1b52a16cbe26fea420238dc7 +size 90724535 diff --git a/4AA-large/train/ALDA-traj-state0.pdb b/4AA-large/train/ALDA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..87997db06d8ebf8dab374152c915dfc4dc7fe682 --- /dev/null +++ b/4AA-large/train/ALDA-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.645 1.449 -0.989 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.491 1.310 0.834 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 40 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 41 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 42 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 51 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ALA A 4 15.666 9.037 0.003 1.00 0.00 O +TER 55 ALA A 4 +END diff --git a/4AA-large/train/ALKI-traj-arrays.npz b/4AA-large/train/ALKI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..69d212aa5872c85811cb6fef21cdc7278345754e --- /dev/null +++ b/4AA-large/train/ALKI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c8a9ae3e7880d8e20cccda69bb5959e8af79c50c980c9be8cc155a5671f01ca3 +size 122331606 diff --git a/4AA-large/train/ALKI-traj-state0.pdb b/4AA-large/train/ALKI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..28bd10eb6fc9ac69c56274c0c6cf8513f2ae41af --- /dev/null +++ b/4AA-large/train/ALKI-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.640 1.452 -0.987 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.492 1.310 0.835 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 43 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 46 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 47 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 48 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 49 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 50 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 51 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 52 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 59 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 60 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 61 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 62 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 63 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 64 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 65 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 66 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 67 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 68 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 69 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 70 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 71 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT ILE A 4 15.667 9.053 0.049 1.00 0.00 O +TER 74 ILE A 4 +END diff --git a/4AA-large/train/ALKY-traj-arrays.npz b/4AA-large/train/ALKY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..706e23b36af0e27e602a80c85668bb88cc20c207 --- /dev/null +++ b/4AA-large/train/ALKY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f79cba2c528c299aa9487d286540efe0761655a11d2d879520e46b5c51a76b5f +size 125656245 diff --git a/4AA-large/train/ALKY-traj-state0.pdb b/4AA-large/train/ALKY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5af58942983cffd5a6607badd240bb4c26d442cf --- /dev/null +++ b/4AA-large/train/ALKY-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.640 1.443 -0.986 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.497 1.310 0.840 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 43 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 46 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 47 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 48 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 49 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 50 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 51 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 52 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 62 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 63 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 64 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 65 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 66 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 67 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 68 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 69 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 70 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 71 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 72 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 73 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT TYR A 4 15.662 9.066 0.052 1.00 0.00 O +TER 76 TYR A 4 +END diff --git a/4AA-large/train/ALLD-traj-arrays.npz b/4AA-large/train/ALLD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9774d6f01ef3fdc065a5cb18780724a7c2310ef5 --- /dev/null +++ b/4AA-large/train/ALLD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:36aa9b6743afb9074a87d3739f8b6320df3b14a456cfcb98b285589b2e663a0b +size 105728200 diff --git a/4AA-large/train/ALLD-traj-state0.pdb b/4AA-large/train/ALLD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b9da7dda8097fdda67df167b7e9bc2a130546fb6 --- /dev/null +++ b/4AA-large/train/ALLD-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.499 1.316 0.844 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.639 1.452 -0.985 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 42 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 43 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 44 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 45 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 46 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 48 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 59 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 60 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 61 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ASP A 4 15.663 9.062 0.089 1.00 0.00 O +TER 64 ASP A 4 +END diff --git a/4AA-large/train/ALMC-traj-arrays.npz b/4AA-large/train/ALMC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..62d25c4fe20283a9d0582c32c9de445abef1e9ad --- /dev/null +++ b/4AA-large/train/ALMC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e8d388d6a889634f5c8a4cf1ccf4208e8848b23ca9b9cf80b438120e71077efb +size 100708213 diff --git a/4AA-large/train/ALMC-traj-state0.pdb b/4AA-large/train/ALMC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5a293d2692b512f9338e346790eb202b5e0eb00c --- /dev/null +++ b/4AA-large/train/ALMC-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.633 1.444 -0.981 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.501 1.304 0.842 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 43 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 44 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 45 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 46 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 47 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 57 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 58 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT CYS A 4 15.666 9.044 0.029 1.00 0.00 O +TER 61 CYS A 4 +END diff --git a/4AA-large/train/ALSG-traj-arrays.npz b/4AA-large/train/ALSG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2465fd2fb9563c34bc90f505ec5b1415a9458def --- /dev/null +++ b/4AA-large/train/ALSG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:00891b9916eeb5d592f77fcb8c090e6eb7e6a45c07a202ff97324a37cd85ba2d +size 84102998 diff --git a/4AA-large/train/ALSG-traj-state0.pdb b/4AA-large/train/ALSG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a59d1e373044021a19797f897a072b972611a22c --- /dev/null +++ b/4AA-large/train/ALSG-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.492 1.312 0.835 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.642 1.446 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 40 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 41 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 48 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 49 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 50 OXT GLY A 4 15.647 9.042 -0.005 1.00 0.00 O +TER 51 GLY A 4 +END diff --git a/4AA-large/train/ALSK-traj-arrays.npz b/4AA-large/train/ALSK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9dbb6ec7b6bf45aaa214b81c7f395d5098efe240 --- /dev/null +++ b/4AA-large/train/ALSK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:775a776d68fd5fc08991289e469e0167090d1dc49f09b92f8f8a51f23de7c6d1 +size 109094088 diff --git a/4AA-large/train/ALSK-traj-state0.pdb b/4AA-large/train/ALSK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..14258775f03f13eae70e1ceac6d934fb65bd6493 --- /dev/null +++ b/4AA-large/train/ALSK-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.492 1.309 0.835 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.636 1.457 -0.984 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 40 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 41 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 53 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 54 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 55 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 56 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 57 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 58 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 59 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 60 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 61 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 62 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 63 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT LYS A 4 15.665 9.051 0.059 1.00 0.00 O +TER 66 LYS A 4 +END diff --git a/4AA-large/train/ALSV-traj-arrays.npz b/4AA-large/train/ALSV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..11cd191f7d3db35cea27e9d0a8f43471379018fa --- /dev/null +++ b/4AA-large/train/ALSV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3ddf5ce313fb60d84cd19cfe280e4e43317ceac73c676cf099372dd2b63c8bae +size 99075112 diff --git a/4AA-large/train/ALSV-traj-state0.pdb b/4AA-large/train/ALSV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..68b8fceda10261dd4746a643cb0ce04054eba95d --- /dev/null +++ b/4AA-large/train/ALSV-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.308 0.837 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.639 1.451 -0.985 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 40 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 41 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 50 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 51 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 52 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 53 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 55 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 56 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT VAL A 4 15.666 9.050 0.059 1.00 0.00 O +TER 60 VAL A 4 +END diff --git a/4AA-large/train/ALTN-traj-arrays.npz b/4AA-large/train/ALTN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4d53d438bf17dc94945da43cef51dfca271b4e07 --- /dev/null +++ b/4AA-large/train/ALTN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5b192fc6aeea629f134742ca7dd6d8f661735597e5804ff306dbb9454efef8cd +size 100761403 diff --git a/4AA-large/train/ALTN-traj-state0.pdb b/4AA-large/train/ALTN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5cec52624377b349dae6aa915f730ab99597f713 --- /dev/null +++ b/4AA-large/train/ALTN-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.640 1.449 -0.986 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.495 1.312 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 38 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 39 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 40 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 41 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 42 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 43 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 44 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 54 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 55 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 56 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 57 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 58 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT ASN A 4 15.664 9.063 0.069 1.00 0.00 O +TER 61 ASN A 4 +END diff --git a/4AA-large/train/ALTR-traj-arrays.npz b/4AA-large/train/ALTR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..222d29b43f914a86675b22bc94f2e1b8bf974944 --- /dev/null +++ b/4AA-large/train/ALTR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:98ae7e2e7207b768f91146ba270676ae59b3ce0f4a99c03eee8e1d00a94ca2b2 +size 117435132 diff --git a/4AA-large/train/ALTR-traj-state0.pdb b/4AA-large/train/ALTR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c166958f96ba11a6dd95d79ba5f02b2274d240fa --- /dev/null +++ b/4AA-large/train/ALTR-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.641 1.455 -0.987 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.494 1.307 0.836 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 38 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 39 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 40 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 41 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 42 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 43 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 44 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 56 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 57 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 58 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 59 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 60 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 61 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 62 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 63 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 64 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 65 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 66 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 67 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 68 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ARG A 4 15.665 9.049 0.064 1.00 0.00 O +TER 71 ARG A 4 +END diff --git a/4AA-large/train/ALVG-traj-arrays.npz b/4AA-large/train/ALVG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..53dd6c9467ddc389cffd1ba4c7a5ee8007bbc550 --- /dev/null +++ b/4AA-large/train/ALVG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f8fb2460314ce26a7ed531027c36645968f9feb0957f96112e076353809603cc +size 92419275 diff --git a/4AA-large/train/ALVG-traj-state0.pdb b/4AA-large/train/ALVG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..39215360c7f68b3e6fa9b4e6c54d9f7781fd8b38 --- /dev/null +++ b/4AA-large/train/ALVG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.307 0.839 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.449 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 39 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 40 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 41 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 42 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 45 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.647 9.042 -0.006 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-large/train/ALVL-traj-arrays.npz b/4AA-large/train/ALVL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf12a5c6137f7e3ee3341ef4cae9c9e067290136 --- /dev/null +++ b/4AA-large/train/ALVL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1d782b6495864c8b4d307ba4b174c78f12b7bf45df4e903a48e84a7daa93109d +size 112386165 diff --git a/4AA-large/train/ALVL-traj-state0.pdb b/4AA-large/train/ALVL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b084e209d33f194fc71860d6783e162845896314 --- /dev/null +++ b/4AA-large/train/ALVL-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.484 1.313 0.828 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.655 1.451 -0.996 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 39 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 40 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 41 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 42 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 45 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 58 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 59 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 60 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 61 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 64 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT LEU A 4 15.666 9.062 0.052 1.00 0.00 O +TER 68 LEU A 4 +END diff --git a/4AA-large/train/AMLK-traj-arrays.npz b/4AA-large/train/AMLK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..54b80e4010b0f61f76f3f72bb7bb0b195400fc93 --- /dev/null +++ b/4AA-large/train/AMLK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cb3a112bcf8b592f65a0e18b172c54eaec3650acd7c14086e8eb2235815d82d1 +size 119100979 diff --git a/4AA-large/train/AMLK-traj-state0.pdb b/4AA-large/train/AMLK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6ce06822c1a781a03a828bc81b75fa9eabebf184 --- /dev/null +++ b/4AA-large/train/AMLK-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.651 1.444 -0.993 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.490 1.318 0.836 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 24 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 25 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 26 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 27 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 28 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 40 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 41 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 42 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 43 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 46 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 47 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 62 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 63 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 64 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 65 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 66 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 67 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 68 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 69 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT LYS A 4 15.665 9.054 0.054 1.00 0.00 O +TER 72 LYS A 4 +END diff --git a/4AA-large/train/AMPD-traj-arrays.npz b/4AA-large/train/AMPD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..44ad5f153fc76320e7e2514490860ce07d3bbfc7 --- /dev/null +++ b/4AA-large/train/AMPD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c56c7b36f80598efc9dc2e1e93d7acfb28b2a9967f232bdf82bb67d0bd040860 +size 94163539 diff --git a/4AA-large/train/AMPD-traj-state0.pdb b/4AA-large/train/AMPD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7424eea4cf8cf3aefe2b5be6e01a0c445d793fce --- /dev/null +++ b/4AA-large/train/AMPD-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.312 0.837 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.447 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 24 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 25 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 26 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 27 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 28 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 32 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 33 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 34 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 35 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 36 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 37 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 38 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 39 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 40 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 41 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 42 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 43 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 44 N ASP A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 45 H ASP A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 46 CA ASP A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 47 HA ASP A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 48 CB ASP A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 49 HB2 ASP A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 50 HB3 ASP A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 51 CG ASP A 4 8.413 10.776 -3.839 1.00 0.00 C +ATOM 52 OD1 ASP A 4 8.131 10.205 -4.926 1.00 0.00 O +ATOM 53 OD2 ASP A 4 8.518 12.020 -3.670 1.00 0.00 O +ATOM 54 C ASP A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 55 O ASP A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 56 OXT ASP A 4 10.740 11.487 -3.539 1.00 0.00 O +TER 57 ASP A 4 +END diff --git a/4AA-large/train/AMTV-traj-arrays.npz b/4AA-large/train/AMTV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e54e144d19501e92e9a9d1575163e72a639e45b9 --- /dev/null +++ b/4AA-large/train/AMTV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a66e261db7106ef12f1d795e1567d4b97b70279964e69771985a7ef1e968927b +size 100788423 diff --git a/4AA-large/train/AMTV-traj-state0.pdb b/4AA-large/train/AMTV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a5418a309dd80d0a06489cf96ce2a200e9a35dbd --- /dev/null +++ b/4AA-large/train/AMTV-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.644 1.454 -0.989 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.495 1.308 0.837 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 24 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 25 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 26 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 27 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 28 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 37 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 38 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 39 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 40 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 41 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 42 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 51 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 52 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 53 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 54 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 56 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 57 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT VAL A 4 15.666 9.049 0.062 1.00 0.00 O +TER 61 VAL A 4 +END diff --git a/4AA-large/train/ANFE-traj-arrays.npz b/4AA-large/train/ANFE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a0aa9e00d4406195f1506d9fd6e002356bc3dca1 --- /dev/null +++ b/4AA-large/train/ANFE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9391edb8ad390608448a3a1115bfdf011f08777d807de82cce06817e4ce46a35 +size 104034805 diff --git a/4AA-large/train/ANFE-traj-state0.pdb b/4AA-large/train/ANFE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4f57cf903e7d0958f0408aa4a08ee434ea419d1b --- /dev/null +++ b/4AA-large/train/ANFE-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.634 1.444 -0.981 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.501 1.309 0.844 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 21 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 22 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 23 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 24 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 25 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 35 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 36 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 37 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 38 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 39 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 40 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 41 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 42 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 43 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 44 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 45 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 55 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 56 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 57 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 58 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 59 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 60 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT GLU A 4 15.667 9.054 0.028 1.00 0.00 O +TER 63 GLU A 4 +END diff --git a/4AA-large/train/ANPE-traj-arrays.npz b/4AA-large/train/ANPE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ae49d2f7ab972a28be982b1fe8a1c980a0e7b0c1 --- /dev/null +++ b/4AA-large/train/ANPE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d3ed076158303b2c66af14cb8914488356a25314a2f747c2c7863af61c36c786 +size 94137142 diff --git a/4AA-large/train/ANPE-traj-state0.pdb b/4AA-large/train/ANPE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e57a159b315cf9e425e7207f0c71ef91f0af548 --- /dev/null +++ b/4AA-large/train/ANPE-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.490 1.306 0.832 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.640 1.455 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 21 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 22 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 23 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 24 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 25 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 29 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 30 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 31 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 32 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 33 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 34 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 35 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 36 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 37 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 38 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 39 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 40 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 41 N GLU A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 42 H GLU A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 43 CA GLU A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 44 HA GLU A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 45 CB GLU A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 46 HB2 GLU A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 47 HB3 GLU A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 48 CG GLU A 4 8.416 10.766 -3.826 1.00 0.00 C +ATOM 49 HG2 GLU A 4 9.013 11.673 -3.733 1.00 0.00 H +ATOM 50 HG3 GLU A 4 8.706 10.232 -4.730 1.00 0.00 H +ATOM 51 CD GLU A 4 6.937 11.137 -3.907 1.00 0.00 C +ATOM 52 OE1 GLU A 4 6.572 12.185 -3.310 1.00 0.00 O +ATOM 53 OE2 GLU A 4 6.185 10.370 -4.566 1.00 0.00 O +ATOM 54 C GLU A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 55 O GLU A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 56 OXT GLU A 4 10.712 11.498 -3.527 1.00 0.00 O +TER 57 GLU A 4 +END diff --git a/4AA-large/train/ANRS-traj-arrays.npz b/4AA-large/train/ANRS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c93a462b106774e4bfbb037f1fd438a7c654b9b1 --- /dev/null +++ b/4AA-large/train/ANRS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a5f206b84a3c24d5e0edbb80d9b296076a6d406d44fbf224c16a7f49b2554cdc +size 103985518 diff --git a/4AA-large/train/ANRS-traj-state0.pdb b/4AA-large/train/ANRS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ebd96c7f6ba477be213e5b18ddf186d940a074b --- /dev/null +++ b/4AA-large/train/ANRS-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.308 0.839 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.644 1.449 -0.988 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 21 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 22 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 23 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 24 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 25 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 36 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 37 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 38 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 39 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 40 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 41 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 42 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 43 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 44 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 45 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 46 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 47 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 48 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 49 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 59 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 60 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT SER A 4 15.666 9.049 0.027 1.00 0.00 O +TER 63 SER A 4 +END diff --git a/4AA-large/train/ANSE-traj-arrays.npz b/4AA-large/train/ANSE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0267224c824ea62e833702d05851d171a3698f89 --- /dev/null +++ b/4AA-large/train/ANSE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:03a545c43821d16ce9943ad92fe7ab0b77e799d1bb51175ae1c83e1e59234649 +size 89118143 diff --git a/4AA-large/train/ANSE-traj-state0.pdb b/4AA-large/train/ANSE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..190ce8fe4d8325387e0e897d4efcea2b5d274a99 --- /dev/null +++ b/4AA-large/train/ANSE-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.644 1.457 -0.990 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.494 1.307 0.836 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 21 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 22 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 23 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 24 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 25 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 35 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 36 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 46 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 47 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 48 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 49 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 50 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 51 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 52 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 53 OXT GLU A 4 15.665 9.052 0.062 1.00 0.00 O +TER 54 GLU A 4 +END diff --git a/4AA-large/train/APAA-traj-arrays.npz b/4AA-large/train/APAA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5b0f0cbf8fad346998ff355eedbf2d2799686825 --- /dev/null +++ b/4AA-large/train/APAA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1409236b0cc03e6b2eaa4cb4ff4767587b4a137e315a810adad9ec57c05db8e6 +size 79178368 diff --git a/4AA-large/train/APAA-traj-state0.pdb b/4AA-large/train/APAA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..48f14dc67c1c63e8ff31fe9b6e43180dee90706a --- /dev/null +++ b/4AA-large/train/APAA-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.491 1.308 0.834 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.650 1.438 -0.992 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 15 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 16 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 17 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 18 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 19 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 20 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 21 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 22 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 23 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 24 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 25 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 26 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 27 N ALA A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 28 H ALA A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 29 CA ALA A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 30 HA ALA A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 31 CB ALA A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 32 HB1 ALA A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 33 HB2 ALA A 3 10.329 0.627 3.491 1.00 0.00 H +ATOM 34 HB3 ALA A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 35 C ALA A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 36 O ALA A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 37 N ALA A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 38 H ALA A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 39 CA ALA A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 40 HA ALA A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 41 CB ALA A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 42 HB1 ALA A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 43 HB2 ALA A 4 15.392 3.700 3.543 1.00 0.00 H +ATOM 44 HB3 ALA A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 45 C ALA A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 46 O ALA A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 47 OXT ALA A 4 15.655 1.631 4.723 1.00 0.00 O +TER 48 ALA A 4 +END diff --git a/4AA-large/train/APFN-traj-arrays.npz b/4AA-large/train/APFN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2ca3a06f11fc074845cd4edc667352a919ff0ba9 --- /dev/null +++ b/4AA-large/train/APFN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:53dc8e53378ba92758ebf9a830a4962c61491535d5f15ed2a7fbeb31e8b3400d +size 102471708 diff --git a/4AA-large/train/APFN-traj-state0.pdb b/4AA-large/train/APFN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef0c0b0e3cd4dff8764ad98833e79ddd81eb076b --- /dev/null +++ b/4AA-large/train/APFN-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.488 1.302 0.829 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.649 1.442 -0.992 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 15 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 16 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 17 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 18 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 19 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 20 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 21 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 22 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 23 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 24 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 25 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 26 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 27 N PHE A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 28 H PHE A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 29 CA PHE A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 30 HA PHE A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 31 CB PHE A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 32 HB2 PHE A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 33 HB3 PHE A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 34 CG PHE A 3 10.461 0.333 3.787 1.00 0.00 C +ATOM 35 CD1 PHE A 3 10.232 -1.037 3.962 1.00 0.00 C +ATOM 36 HD1 PHE A 3 9.601 -1.579 3.258 1.00 0.00 H +ATOM 37 CE1 PHE A 3 10.813 -1.712 5.043 1.00 0.00 C +ATOM 38 HE1 PHE A 3 10.635 -2.778 5.179 1.00 0.00 H +ATOM 39 CZ PHE A 3 11.624 -1.016 5.948 1.00 0.00 C +ATOM 40 HZ PHE A 3 12.077 -1.541 6.789 1.00 0.00 H +ATOM 41 CE2 PHE A 3 11.853 0.354 5.773 1.00 0.00 C +ATOM 42 HE2 PHE A 3 12.484 0.895 6.477 1.00 0.00 H +ATOM 43 CD2 PHE A 3 11.271 1.028 4.693 1.00 0.00 C +ATOM 44 HD2 PHE A 3 11.449 2.095 4.556 1.00 0.00 H +ATOM 45 C PHE A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 46 O PHE A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 47 N ASN A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 48 H ASN A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 49 CA ASN A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 50 HA ASN A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 51 CB ASN A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 52 HB2 ASN A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 53 HB3 ASN A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 54 CG ASN A 4 15.822 3.751 3.554 1.00 0.00 C +ATOM 55 OD1 ASN A 4 16.495 2.723 3.578 1.00 0.00 O +ATOM 56 ND2 ASN A 4 16.362 4.972 3.564 1.00 0.00 N +ATOM 57 HD21 ASN A 4 17.366 5.077 3.592 1.00 0.00 H +ATOM 58 HD22 ASN A 4 15.764 5.786 3.544 1.00 0.00 H +ATOM 59 C ASN A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 60 O ASN A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 61 OXT ASN A 4 15.655 1.605 4.749 1.00 0.00 O +TER 62 ASN A 4 +END diff --git a/4AA-large/train/APGK-traj-arrays.npz b/4AA-large/train/APGK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d9091b5b8b0aea14e4f5da103d34526aeaf2238c --- /dev/null +++ b/4AA-large/train/APGK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:24b1270f3447aecbc32c94c89da83d7d930052447f61dc6f55e2d3fa394d22fb +size 94087582 diff --git a/4AA-large/train/APGK-traj-state0.pdb b/4AA-large/train/APGK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bf9becfa7237207d4e997aa61e6ad163a49eb7c4 --- /dev/null +++ b/4AA-large/train/APGK-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.646 1.443 -0.990 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.490 1.308 0.832 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 15 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 16 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 17 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 18 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 19 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 20 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 21 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 22 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 23 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 24 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 25 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 26 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 27 N GLY A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 28 H GLY A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 29 CA GLY A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 30 HA2 GLY A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 31 HA3 GLY A 3 9.909 1.488 2.574 1.00 0.00 H +ATOM 32 C GLY A 3 11.670 2.699 2.445 1.00 0.00 C +ATOM 33 O GLY A 3 12.179 3.278 1.488 1.00 0.00 O +ATOM 34 N LYS A 4 12.387 2.176 3.442 1.00 0.00 N +ATOM 35 H LYS A 4 11.923 1.710 4.208 1.00 0.00 H +ATOM 36 CA LYS A 4 13.834 2.254 3.466 1.00 0.00 C +ATOM 37 HA LYS A 4 14.240 1.756 2.586 1.00 0.00 H +ATOM 38 CB LYS A 4 14.306 3.704 3.468 1.00 0.00 C +ATOM 39 HB2 LYS A 4 13.945 4.205 2.569 1.00 0.00 H +ATOM 40 HB3 LYS A 4 13.914 4.214 4.348 1.00 0.00 H +ATOM 41 CG LYS A 4 15.830 3.743 3.494 1.00 0.00 C +ATOM 42 HG2 LYS A 4 16.191 3.243 4.393 1.00 0.00 H +ATOM 43 HG3 LYS A 4 16.222 3.234 2.613 1.00 0.00 H +ATOM 44 CD LYS A 4 16.302 5.193 3.495 1.00 0.00 C +ATOM 45 HD2 LYS A 4 15.941 5.694 2.596 1.00 0.00 H +ATOM 46 HD3 LYS A 4 15.910 5.702 4.376 1.00 0.00 H +ATOM 47 CE LYS A 4 17.826 5.232 3.521 1.00 0.00 C +ATOM 48 HE2 LYS A 4 18.187 4.732 4.420 1.00 0.00 H +ATOM 49 HE3 LYS A 4 18.218 4.723 2.641 1.00 0.00 H +ATOM 50 NZ LYS A 4 18.281 6.630 3.523 1.00 0.00 N +ATOM 51 HZ1 LYS A 4 17.918 7.101 4.339 1.00 0.00 H +ATOM 52 HZ2 LYS A 4 19.290 6.655 3.540 1.00 0.00 H +ATOM 53 HZ3 LYS A 4 17.946 7.093 2.690 1.00 0.00 H +ATOM 54 C LYS A 4 14.398 1.581 4.709 1.00 0.00 C +ATOM 55 O LYS A 4 13.647 1.063 5.533 1.00 0.00 O +ATOM 56 OXT LYS A 4 15.685 1.619 4.657 1.00 0.00 O +TER 57 LYS A 4 +END diff --git a/4AA-large/train/APKA-traj-arrays.npz b/4AA-large/train/APKA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9935e628fb679d2f8f6b7b00460c440b7333eea9 --- /dev/null +++ b/4AA-large/train/APKA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c756a59a543a93ea9d2dffb623a77d871cb94ca55fdfcd3fab31314602d676c7 +size 99195976 diff --git a/4AA-large/train/APKA-traj-state0.pdb b/4AA-large/train/APKA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..21443638719beb4eaf81e2ab1ba6b43b41cf0449 --- /dev/null +++ b/4AA-large/train/APKA-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.490 1.308 0.832 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.645 1.443 -0.989 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 15 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 16 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 17 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 18 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 19 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 20 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 21 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 22 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 23 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 24 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 25 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 26 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 27 N LYS A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 28 H LYS A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 29 CA LYS A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 30 HA LYS A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 31 CB LYS A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 32 HB2 LYS A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 33 HB3 LYS A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 34 CG LYS A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 35 HG2 LYS A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 36 HG3 LYS A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 37 CD LYS A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 38 HD2 LYS A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 39 HD3 LYS A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 40 CE LYS A 3 10.896 -1.640 5.134 1.00 0.00 C +ATOM 41 HE2 LYS A 3 11.974 -1.508 5.041 1.00 0.00 H +ATOM 42 HE3 LYS A 3 10.546 -1.142 6.039 1.00 0.00 H +ATOM 43 NZ LYS A 3 10.583 -3.074 5.212 1.00 0.00 N +ATOM 44 HZ1 LYS A 3 10.907 -3.535 4.375 1.00 0.00 H +ATOM 45 HZ2 LYS A 3 11.042 -3.475 6.017 1.00 0.00 H +ATOM 46 HZ3 LYS A 3 9.584 -3.196 5.299 1.00 0.00 H +ATOM 47 C LYS A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 48 O LYS A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 49 N ALA A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 50 H ALA A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 51 CA ALA A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 52 HA ALA A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 53 CB ALA A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 54 HB1 ALA A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 55 HB2 ALA A 4 15.392 3.700 3.543 1.00 0.00 H +ATOM 56 HB3 ALA A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 57 C ALA A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 58 O ALA A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 59 OXT ALA A 4 15.654 1.648 4.735 1.00 0.00 O +TER 60 ALA A 4 +END diff --git a/4AA-large/train/APKL-traj-arrays.npz b/4AA-large/train/APKL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..84408fea605c663b2928d3a8e7f869fe80c4b34a --- /dev/null +++ b/4AA-large/train/APKL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c77f2ccab6783a449925ca9d75b9bcd74f018a2074b0acf6ee3f9bec321779ea +size 114166340 diff --git a/4AA-large/train/APKL-traj-state0.pdb b/4AA-large/train/APKL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..258ce53e78fb8b9ddeb191ef94a054c3e3529972 --- /dev/null +++ b/4AA-large/train/APKL-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.485 1.310 0.828 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.650 1.441 -0.992 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 15 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 16 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 17 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 18 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 19 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 20 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 21 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 22 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 23 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 24 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 25 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 26 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 27 N LYS A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 28 H LYS A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 29 CA LYS A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 30 HA LYS A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 31 CB LYS A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 32 HB2 LYS A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 33 HB3 LYS A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 34 CG LYS A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 35 HG2 LYS A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 36 HG3 LYS A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 37 CD LYS A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 38 HD2 LYS A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 39 HD3 LYS A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 40 CE LYS A 3 10.896 -1.640 5.134 1.00 0.00 C +ATOM 41 HE2 LYS A 3 11.974 -1.508 5.041 1.00 0.00 H +ATOM 42 HE3 LYS A 3 10.546 -1.142 6.039 1.00 0.00 H +ATOM 43 NZ LYS A 3 10.583 -3.074 5.212 1.00 0.00 N +ATOM 44 HZ1 LYS A 3 10.907 -3.535 4.375 1.00 0.00 H +ATOM 45 HZ2 LYS A 3 11.042 -3.475 6.017 1.00 0.00 H +ATOM 46 HZ3 LYS A 3 9.584 -3.196 5.299 1.00 0.00 H +ATOM 47 C LYS A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 48 O LYS A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 49 N LEU A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 50 H LEU A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 51 CA LEU A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 52 HA LEU A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 53 CB LEU A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 54 HB2 LEU A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 55 HB3 LEU A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 56 CG LEU A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 57 HG LEU A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 58 CD1 LEU A 4 16.383 2.994 2.328 1.00 0.00 C +ATOM 59 HD11 LEU A 4 16.035 3.496 1.425 1.00 0.00 H +ATOM 60 HD12 LEU A 4 17.473 3.015 2.358 1.00 0.00 H +ATOM 61 HD13 LEU A 4 16.040 1.959 2.322 1.00 0.00 H +ATOM 62 CD2 LEU A 4 16.307 5.155 3.562 1.00 0.00 C +ATOM 63 HD21 LEU A 4 15.910 5.666 4.439 1.00 0.00 H +ATOM 64 HD22 LEU A 4 17.396 5.177 3.592 1.00 0.00 H +ATOM 65 HD23 LEU A 4 15.959 5.659 2.660 1.00 0.00 H +ATOM 66 C LEU A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 67 O LEU A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 68 OXT LEU A 4 15.657 1.602 4.742 1.00 0.00 O +TER 69 LEU A 4 +END diff --git a/4AA-large/train/APYF-traj-arrays.npz b/4AA-large/train/APYF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0b12ac7eae1aebec413a5db98f10bd981e2ba4a5 --- /dev/null +++ b/4AA-large/train/APYF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:caf4912d230ddc27420288cc75b39c7bbd2bb7d10d7705f32f319b831c214ecc +size 114092444 diff --git a/4AA-large/train/APYF-traj-state0.pdb b/4AA-large/train/APYF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..adbfd8c7cce8e6671fb739287a2f8eb0818e6171 --- /dev/null +++ b/4AA-large/train/APYF-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.651 1.444 -0.993 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.488 1.302 0.829 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 15 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 16 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 17 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 18 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 19 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 20 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 21 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 22 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 23 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 24 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 25 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 26 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 27 N TYR A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 28 H TYR A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 29 CA TYR A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 30 HA TYR A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 31 CB TYR A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 32 HB2 TYR A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 33 HB3 TYR A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 34 CG TYR A 3 10.520 0.460 3.826 1.00 0.00 C +ATOM 35 CD1 TYR A 3 10.370 -0.902 4.110 1.00 0.00 C +ATOM 36 HD1 TYR A 3 9.757 -1.530 3.463 1.00 0.00 H +ATOM 37 CE1 TYR A 3 11.006 -1.459 5.226 1.00 0.00 C +ATOM 38 HE1 TYR A 3 10.889 -2.520 5.448 1.00 0.00 H +ATOM 39 CZ TYR A 3 11.794 -0.653 6.057 1.00 0.00 C +ATOM 40 OH TYR A 3 12.412 -1.193 7.141 1.00 0.00 O +ATOM 41 HH TYR A 3 12.241 -2.133 7.241 1.00 0.00 H +ATOM 42 CE2 TYR A 3 11.944 0.710 5.773 1.00 0.00 C +ATOM 43 HE2 TYR A 3 12.557 1.337 6.420 1.00 0.00 H +ATOM 44 CD2 TYR A 3 11.307 1.266 4.657 1.00 0.00 C +ATOM 45 HD2 TYR A 3 11.424 2.327 4.435 1.00 0.00 H +ATOM 46 C TYR A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 47 O TYR A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 48 N PHE A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 49 H PHE A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 50 CA PHE A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 51 HA PHE A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 52 CB PHE A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 53 HB2 PHE A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 54 HB3 PHE A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 55 CG PHE A 4 15.802 3.853 3.553 1.00 0.00 C +ATOM 56 CD1 PHE A 4 16.357 5.138 3.563 1.00 0.00 C +ATOM 57 HD1 PHE A 4 15.707 6.013 3.542 1.00 0.00 H +ATOM 58 CE1 PHE A 4 17.747 5.300 3.602 1.00 0.00 C +ATOM 59 HE1 PHE A 4 18.179 6.301 3.609 1.00 0.00 H +ATOM 60 CZ PHE A 4 18.582 4.177 3.630 1.00 0.00 C +ATOM 61 HZ PHE A 4 19.664 4.303 3.659 1.00 0.00 H +ATOM 62 CE2 PHE A 4 18.027 2.892 3.620 1.00 0.00 C +ATOM 63 HE2 PHE A 4 18.677 2.017 3.642 1.00 0.00 H +ATOM 64 CD2 PHE A 4 16.637 2.730 3.582 1.00 0.00 C +ATOM 65 HD2 PHE A 4 16.205 1.729 3.574 1.00 0.00 H +ATOM 66 C PHE A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 67 O PHE A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 68 OXT PHE A 4 15.653 1.605 4.744 1.00 0.00 O +TER 69 PHE A 4 +END diff --git a/4AA-large/train/AQAC-traj-arrays.npz b/4AA-large/train/AQAC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4a699f554405cb896795f3e4994efe83be2d4fa8 --- /dev/null +++ b/4AA-large/train/AQAC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a1d7ca93eafdd574352e57f0606731a880e4d74793f9732b8070bb0c0b47a68c +size 85815702 diff --git a/4AA-large/train/AQAC-traj-state0.pdb b/4AA-large/train/AQAC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1b89b81b463e56d883a4375f81d98c2242338dcb --- /dev/null +++ b/4AA-large/train/AQAC-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.640 1.446 -0.985 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.492 1.313 0.836 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 24 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 25 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 26 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 27 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 28 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 37 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 48 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 49 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 50 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 51 OXT CYS A 4 15.665 9.042 0.048 1.00 0.00 O +TER 52 CYS A 4 +END diff --git a/4AA-large/train/AQDD-traj-arrays.npz b/4AA-large/train/AQDD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ec611bf5d072119e62be2a9105f21bd6e5eb3031 --- /dev/null +++ b/4AA-large/train/AQDD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3d057211441349a962b985d84f6cf3cdd8748dad2882d6c33e79c095717dd5a6 +size 90751849 diff --git a/4AA-large/train/AQDD-traj-state0.pdb b/4AA-large/train/AQDD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8c3b11fb15e55023b25025d31b9cbc230746fb77 --- /dev/null +++ b/4AA-large/train/AQDD-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.643 1.444 -0.987 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.499 1.320 0.845 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 24 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 25 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 26 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 27 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 28 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 38 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 39 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 40 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 50 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 51 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 52 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ASP A 4 15.664 9.063 0.080 1.00 0.00 O +TER 55 ASP A 4 +END diff --git a/4AA-large/train/AQDH-traj-arrays.npz b/4AA-large/train/AQDH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7f602c889d80b54d843f4316d856a99b833840a8 --- /dev/null +++ b/4AA-large/train/AQDH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ff4cb9e5d90f08c980a7f84751dfdf3fb4e8dd25196ff53aa1c5f1e7137120e5 +size 99095456 diff --git a/4AA-large/train/AQDH-traj-state0.pdb b/4AA-large/train/AQDH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..83d1648edc967c45f4a4a4031ff259b6dcb5751d --- /dev/null +++ b/4AA-large/train/AQDH-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.641 1.448 -0.986 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.495 1.308 0.838 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 24 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 25 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 26 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 27 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 28 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 38 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 39 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 40 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 50 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 51 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 52 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 53 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 54 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 55 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 56 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 57 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT HIS A 4 15.662 9.065 0.066 1.00 0.00 O +TER 60 HIS A 4 +END diff --git a/4AA-large/train/AQEC-traj-arrays.npz b/4AA-large/train/AQEC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ca80a1a7666ef0295d596edd4c73003a966d3abb --- /dev/null +++ b/4AA-large/train/AQEC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:106bcd7ba2c27e339c4d18f3d0a95158af70a617b1696f36892e603006b27bc8 +size 94078723 diff --git a/4AA-large/train/AQEC-traj-state0.pdb b/4AA-large/train/AQEC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fd99db3dd195e8b170aee75521b19d457ce753ea --- /dev/null +++ b/4AA-large/train/AQEC-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.495 1.313 0.839 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.446 -0.986 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 24 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 25 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 26 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 27 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 28 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 38 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 39 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 40 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 41 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 42 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 43 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 53 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 54 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT CYS A 4 15.666 9.045 0.034 1.00 0.00 O +TER 57 CYS A 4 +END diff --git a/4AA-large/train/AQEP-traj-arrays.npz b/4AA-large/train/AQEP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2ab45fbb4516a84938720ef3a0d3825e10444c58 --- /dev/null +++ b/4AA-large/train/AQEP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:41e08b9b0f5fb842edaa1462ff0a0538508fcaf8088f84051b063883da499018 +size 99052178 diff --git a/4AA-large/train/AQEP-traj-state0.pdb b/4AA-large/train/AQEP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..41171402f5c4685e4a5d5f315646aadc324c525c --- /dev/null +++ b/4AA-large/train/AQEP-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.653 1.447 -0.994 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.495 1.312 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 24 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 25 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 26 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 27 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 28 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 38 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 39 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 40 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 41 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 42 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 43 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 47 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 48 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 49 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 50 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 51 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 52 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 53 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 54 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 55 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 56 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 57 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 58 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 59 OXT PRO A 4 15.666 7.080 1.225 1.00 0.00 O +TER 60 PRO A 4 +END diff --git a/4AA-large/train/AQFV-traj-arrays.npz b/4AA-large/train/AQFV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b455a09fe0c50cce015850bcff76ad5d1dda013c --- /dev/null +++ b/4AA-large/train/AQFV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:69816de40d84ff84eb81712f2e752130bbfbdf4007b29990c5a554a805a7b393 +size 110712254 diff --git a/4AA-large/train/AQFV-traj-state0.pdb b/4AA-large/train/AQFV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..75901d75f1b08a4c722ef72b1e72b62ee7660bac --- /dev/null +++ b/4AA-large/train/AQFV-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.638 1.436 -0.983 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.498 1.311 0.842 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 24 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 25 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 26 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 27 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 28 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 39 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 40 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 41 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 42 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 43 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 44 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 45 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 46 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 47 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 48 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 57 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 58 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 59 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 60 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 63 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT VAL A 4 15.668 9.053 0.025 1.00 0.00 O +TER 67 VAL A 4 +END diff --git a/4AA-large/train/AQTQ-traj-arrays.npz b/4AA-large/train/AQTQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dbb3242bea2a835e2433f255a1feb3592a58e931 --- /dev/null +++ b/4AA-large/train/AQTQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ee6a87a4710960f36ad15d78fe857c20c7788ce979d01e19723171a26c75cb52 +size 102466121 diff --git a/4AA-large/train/AQTQ-traj-state0.pdb b/4AA-large/train/AQTQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c8afc96374634630012225dfb8bcb275ae90e214 --- /dev/null +++ b/4AA-large/train/AQTQ-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.639 1.448 -0.985 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.496 1.312 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 24 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 25 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 26 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 27 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 28 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 37 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 38 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 39 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 40 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 41 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 42 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 55 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 56 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 57 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 58 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 59 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT GLN A 4 15.665 9.050 0.065 1.00 0.00 O +TER 62 GLN A 4 +END diff --git a/4AA-large/train/ARCS-traj-arrays.npz b/4AA-large/train/ARCS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..017e69dfeb8658abc9d5ece8a832f9799d4a31a5 --- /dev/null +++ b/4AA-large/train/ARCS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8d83703aa76400a8e0510d115cf3178503f24a18b6c3bba43e7dbed21361e258 +size 99148533 diff --git a/4AA-large/train/ARCS-traj-state0.pdb b/4AA-large/train/ARCS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..45b41f1291c23cd6a993ff5734031f5f6d9578cd --- /dev/null +++ b/4AA-large/train/ARCS-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.640 1.456 -0.986 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.498 1.302 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 27 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 28 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 29 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 30 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 31 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 32 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 33 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 34 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 35 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 45 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 46 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 56 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 57 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT SER A 4 15.666 9.048 0.044 1.00 0.00 O +TER 60 SER A 4 +END diff --git a/4AA-large/train/ARGE-traj-arrays.npz b/4AA-large/train/ARGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..89ccfbbb9b40a82ca91a451e04c3271e9de4e728 --- /dev/null +++ b/4AA-large/train/ARGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:26bd38bbe6f23515da793dfecf3338055953f1d0ffd64edf293da6b5b37f9baa +size 99197254 diff --git a/4AA-large/train/ARGE-traj-state0.pdb b/4AA-large/train/ARGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..04e7bce5bf85b50c787d88aa939336ec6f907f93 --- /dev/null +++ b/4AA-large/train/ARGE-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.495 1.308 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.642 1.447 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 27 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 28 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 29 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 30 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 31 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 32 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 33 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 34 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 35 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 42 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 43 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 44 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 45 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 46 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 47 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 48 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 49 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 50 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 51 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 52 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 53 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 54 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 55 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 56 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 57 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 58 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 59 OXT GLU A 4 15.694 8.982 0.068 1.00 0.00 O +TER 60 GLU A 4 +END diff --git a/4AA-large/train/ARGI-traj-arrays.npz b/4AA-large/train/ARGI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b3a39556716814de2509b70ecb8f3044d1c299a1 --- /dev/null +++ b/4AA-large/train/ARGI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a9594ba4b65a1f4fa3dd1c5b8c8cf8fa5bc40cb933a44507ac73da40d40e7037 +size 105865665 diff --git a/4AA-large/train/ARGI-traj-state0.pdb b/4AA-large/train/ARGI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ea3fde3f6e479a15c68d997ef39712e4002af377 --- /dev/null +++ b/4AA-large/train/ARGI-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.641 1.444 -0.986 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.499 1.320 0.844 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 27 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 28 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 29 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 30 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 31 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 32 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 33 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 34 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 35 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 42 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 43 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 44 N ILE A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 45 H ILE A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 46 CA ILE A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 47 HA ILE A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 48 CB ILE A 4 14.342 6.907 -1.245 1.00 0.00 C +ATOM 49 HB ILE A 4 13.967 5.884 -1.246 1.00 0.00 H +ATOM 50 CG2 ILE A 4 13.843 7.632 -2.490 1.00 0.00 C +ATOM 51 HG21 ILE A 4 14.218 8.656 -2.491 1.00 0.00 H +ATOM 52 HG22 ILE A 4 14.200 7.114 -3.381 1.00 0.00 H +ATOM 53 HG23 ILE A 4 12.753 7.646 -2.491 1.00 0.00 H +ATOM 54 CG1 ILE A 4 15.867 6.889 -1.245 1.00 0.00 C +ATOM 55 HG12 ILE A 4 16.244 7.912 -1.245 1.00 0.00 H +ATOM 56 HG13 ILE A 4 16.225 6.370 -0.355 1.00 0.00 H +ATOM 57 CD1 ILE A 4 16.367 6.164 -2.490 1.00 0.00 C +ATOM 58 HD11 ILE A 4 16.010 6.681 -3.381 1.00 0.00 H +ATOM 59 HD12 ILE A 4 17.457 6.150 -2.491 1.00 0.00 H +ATOM 60 HD13 ILE A 4 15.991 5.140 -2.491 1.00 0.00 H +ATOM 61 C ILE A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 62 O ILE A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 63 OXT ILE A 4 15.694 8.982 0.071 1.00 0.00 O +TER 64 ILE A 4 +END diff --git a/4AA-large/train/ARHK-traj-arrays.npz b/4AA-large/train/ARHK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a6e838ffa90976f9f5b7a9c76826d894d2bc7800 --- /dev/null +++ b/4AA-large/train/ARHK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2f63ac9c7d9faafe1d18d255f281196848a26969ad779be45a36c0ccc92a6e9b +size 127427186 diff --git a/4AA-large/train/ARHK-traj-state0.pdb b/4AA-large/train/ARHK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d0c6d0e251f9c3bfacdf3b4b1362f17077d372e2 --- /dev/null +++ b/4AA-large/train/ARHK-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.316 0.839 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.445 -0.986 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 27 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 28 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 29 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 30 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 31 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 32 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 33 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 34 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 35 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 45 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 46 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 47 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 48 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 49 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 50 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 51 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 52 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 68 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 69 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 70 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 71 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 72 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 73 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 74 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT LYS A 4 15.666 9.055 0.027 1.00 0.00 O +TER 77 LYS A 4 +END diff --git a/4AA-large/train/ARIQ-traj-arrays.npz b/4AA-large/train/ARIQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b8a6eeefc56ccf01d8110cab63c4a39b6bf98c6b --- /dev/null +++ b/4AA-large/train/ARIQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1bde8d4c8ddb5cc7059cbee00709cd1f87889597c74ce8e6bd55a2762e033b9f +size 122469062 diff --git a/4AA-large/train/ARIQ-traj-state0.pdb b/4AA-large/train/ARIQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..09e11a958278f94de5a87cfcc52860986db6689a --- /dev/null +++ b/4AA-large/train/ARIQ-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.636 1.455 -0.983 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.495 1.308 0.838 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 27 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 28 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 29 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 30 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 31 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 32 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 33 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 34 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 35 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 42 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 43 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 44 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 45 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 46 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 47 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 48 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 49 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 50 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 51 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 52 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 53 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 54 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 66 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 67 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 68 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 69 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 70 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 71 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT GLN A 4 15.666 9.053 0.057 1.00 0.00 O +TER 74 GLN A 4 +END diff --git a/4AA-large/train/ARKA-traj-arrays.npz b/4AA-large/train/ARKA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0fbdd8aee60a73a1cb5c406c9d8abc9ca28f437f --- /dev/null +++ b/4AA-large/train/ARKA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:21cacd710dec6d123ed0fbb9a1aa52cbb06ca9fc9f9a58dd755c612cc391ff12 +size 115767265 diff --git a/4AA-large/train/ARKA-traj-state0.pdb b/4AA-large/train/ARKA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b5e4d56c6f3b15a0c519dbc2c6eb94c576a2b065 --- /dev/null +++ b/4AA-large/train/ARKA-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.637 1.445 -0.983 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.498 1.305 0.840 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 27 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 28 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 29 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 30 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 31 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 32 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 33 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 34 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 35 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 50 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 51 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 52 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 53 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 54 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 55 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 56 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 57 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 66 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT ALA A 4 15.666 9.034 0.000 1.00 0.00 O +TER 70 ALA A 4 +END diff --git a/4AA-large/train/ARLS-traj-arrays.npz b/4AA-large/train/ARLS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d01f57a0ccb87220688aec422cf2f2ab8ca893d2 --- /dev/null +++ b/4AA-large/train/ARLS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:810360559ba6846a69c8347a6fe3eb2e09acd8c687af77d3ad489115c5ef9641 +size 112478602 diff --git a/4AA-large/train/ARLS-traj-state0.pdb b/4AA-large/train/ARLS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..35817aa13f006b1cb437974e363d737a8afaf269 --- /dev/null +++ b/4AA-large/train/ARLS-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.301 0.835 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.638 1.452 -0.985 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 27 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 28 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 29 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 30 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 31 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 32 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 33 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 34 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 35 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 47 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 48 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 49 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 50 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 53 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 64 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 65 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT SER A 4 15.666 9.052 0.042 1.00 0.00 O +TER 68 SER A 4 +END diff --git a/4AA-large/train/ARTG-traj-arrays.npz b/4AA-large/train/ARTG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..85325ce83680216d79221efff007b003848edd02 --- /dev/null +++ b/4AA-large/train/ARTG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d5bba498c3cc2da81707836b5fdd21830cc6f259b09594d18e7e820b06952941 +size 97506698 diff --git a/4AA-large/train/ARTG-traj-state0.pdb b/4AA-large/train/ARTG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f2a3006f82c717d28754e288952ac55448a8a2bb --- /dev/null +++ b/4AA-large/train/ARTG-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.495 1.307 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.451 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 27 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 28 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 29 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 30 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 31 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 32 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 33 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 34 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 35 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 44 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 45 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 46 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 47 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 48 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 49 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 56 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 57 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 58 OXT GLY A 4 15.647 9.041 -0.001 1.00 0.00 O +TER 59 GLY A 4 +END diff --git a/4AA-large/train/ASAE-traj-arrays.npz b/4AA-large/train/ASAE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a0a003ad274643d47eb18c6d5040306734137f63 --- /dev/null +++ b/4AA-large/train/ASAE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:158aad101b5a741240512281e8f8c0f8daacdadf9212faf37e78859f9f93b10a +size 82451420 diff --git a/4AA-large/train/ASAE-traj-state0.pdb b/4AA-large/train/ASAE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..315da960058d31c845b84608760e69ec283c119c --- /dev/null +++ b/4AA-large/train/ASAE-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.649 1.448 -0.992 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.489 1.313 0.833 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 33 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 34 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 35 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 36 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 37 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 38 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 39 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 40 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 41 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 42 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 43 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 44 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 45 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 46 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 47 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 48 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 49 OXT GLU A 4 15.665 9.050 0.067 1.00 0.00 O +TER 50 GLU A 4 +END diff --git a/4AA-large/train/ASCN-traj-arrays.npz b/4AA-large/train/ASCN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bc15385a85066ecda63f3208ef1a1c77d40aee41 --- /dev/null +++ b/4AA-large/train/ASCN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:89983161812c27ee9fa4e336265bc064e7100ff597723efae6e6fd4d2504afab +size 82418569 diff --git a/4AA-large/train/ASCN-traj-state0.pdb b/4AA-large/train/ASCN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a4cdb130d7da54e6a40dfba0a70a1183a65c652b --- /dev/null +++ b/4AA-large/train/ASCN-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.315 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.449 -0.986 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 32 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 33 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 34 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 35 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 36 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 37 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 38 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 39 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 40 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 41 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 42 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 43 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 44 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 45 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 46 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 47 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 48 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 49 OXT ASN A 4 15.664 9.064 0.063 1.00 0.00 O +TER 50 ASN A 4 +END diff --git a/4AA-large/train/ASDL-traj-arrays.npz b/4AA-large/train/ASDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..87c17da223d634412fc426360efcc5636b8a884c --- /dev/null +++ b/4AA-large/train/ASDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:13538821a3770279aa285f7ed1c0d6612e052e21df69360245ff7fe03654f47e +size 92379540 diff --git a/4AA-large/train/ASDL-traj-state0.pdb b/4AA-large/train/ASDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9fe7aa657eba58277a918779207d954e03acd37e --- /dev/null +++ b/4AA-large/train/ASDL-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.311 0.837 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.644 1.448 -0.988 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 32 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 33 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 34 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 35 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 36 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 37 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 38 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 39 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 40 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 41 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 42 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 43 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 44 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 45 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 46 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 47 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 48 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 49 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 50 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 51 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 52 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 53 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT LEU A 4 15.666 9.066 0.039 1.00 0.00 O +TER 56 LEU A 4 +END diff --git a/4AA-large/train/ASGE-traj-arrays.npz b/4AA-large/train/ASGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2564f278f25e039c1997fbc834fbc16bc2360df7 --- /dev/null +++ b/4AA-large/train/ASGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b2ccfa7ef12e877961be6c192c2922bd6f24b91db618b9a067baa6c8aff052e7 +size 77461771 diff --git a/4AA-large/train/ASGE-traj-state0.pdb b/4AA-large/train/ASGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7bfb8856324f64112ce513ae123317c9980627d9 --- /dev/null +++ b/4AA-large/train/ASGE-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.642 1.448 -0.987 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.494 1.313 0.838 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 29 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 30 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 31 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 32 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 33 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 34 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 35 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 36 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 37 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 38 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 39 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 40 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 41 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 42 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 43 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 44 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 45 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 46 OXT GLU A 4 15.694 8.981 0.068 1.00 0.00 O +TER 47 GLU A 4 +END diff --git a/4AA-large/train/ASGK-traj-arrays.npz b/4AA-large/train/ASGK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2001449fe76e06186301304b25855b4740661a17 --- /dev/null +++ b/4AA-large/train/ASGK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:468f1e92c4f0072a2f2c08d6b5c3f03f92f829ccf4a0e40c21854839a674442f +size 89140699 diff --git a/4AA-large/train/ASGK-traj-state0.pdb b/4AA-large/train/ASGK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6aab7b36067d5170c27fad13b633b9996b5ba57a --- /dev/null +++ b/4AA-large/train/ASGK-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.648 1.445 -0.991 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.497 1.316 0.841 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 29 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 30 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 31 N LYS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 32 H LYS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 33 CA LYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 34 HA LYS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 35 CB LYS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 36 HB2 LYS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 37 HB3 LYS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 38 CG LYS A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 39 HG2 LYS A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 40 HG3 LYS A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 41 CD LYS A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 42 HD2 LYS A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 43 HD3 LYS A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 44 CE LYS A 4 17.972 6.202 -2.389 1.00 0.00 C +ATOM 45 HE2 LYS A 4 18.334 7.231 -2.380 1.00 0.00 H +ATOM 46 HE3 LYS A 4 18.315 5.689 -1.491 1.00 0.00 H +ATOM 47 NZ LYS A 4 18.493 5.510 -3.577 1.00 0.00 N +ATOM 48 HZ1 LYS A 4 18.176 5.986 -4.410 1.00 0.00 H +ATOM 49 HZ2 LYS A 4 19.503 5.512 -3.552 1.00 0.00 H +ATOM 50 HZ3 LYS A 4 18.159 4.557 -3.585 1.00 0.00 H +ATOM 51 C LYS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 52 O LYS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 53 OXT LYS A 4 15.693 8.980 0.064 1.00 0.00 O +TER 54 LYS A 4 +END diff --git a/4AA-large/train/ASKL-traj-arrays.npz b/4AA-large/train/ASKL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c2cb62399152f870ceaa8fbeb6ae1ba01dd501ef --- /dev/null +++ b/4AA-large/train/ASKL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:36031f9a16de83451ec792d71a1d2c7bb57ee6221a0007873a95fed7e53ef776 +size 108991122 diff --git a/4AA-large/train/ASKL-traj-state0.pdb b/4AA-large/train/ASKL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f85bc7b1401bf828053c0df80bc913dd1528227 --- /dev/null +++ b/4AA-large/train/ASKL-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.485 1.309 0.827 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.653 1.447 -0.995 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 32 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 33 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 34 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 35 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 36 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 37 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 38 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 39 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 40 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 41 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 42 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 43 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 44 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 56 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 57 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 58 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 59 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 62 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT LEU A 4 15.667 9.062 0.036 1.00 0.00 O +TER 66 LEU A 4 +END diff --git a/4AA-large/train/ASKT-traj-arrays.npz b/4AA-large/train/ASKT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2c70d04e2cde3624d33778b6a9fb23a6420d39e2 --- /dev/null +++ b/4AA-large/train/ASKT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4530bb989994421c2a37d8cf0b40976b9071028d37c77803b87fae784685c5b5 +size 100688641 diff --git a/4AA-large/train/ASKT-traj-state0.pdb b/4AA-large/train/ASKT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c213d8626781368c361f9e3dee0ff81849a7202d --- /dev/null +++ b/4AA-large/train/ASKT-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.497 1.313 0.840 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.648 1.443 -0.991 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 32 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 33 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 34 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 35 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 36 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 37 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 38 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 39 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 40 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 41 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 42 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 43 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 44 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 52 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 53 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 54 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 55 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 56 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 57 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 58 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT THR A 4 15.667 9.041 0.017 1.00 0.00 O +TER 61 THR A 4 +END diff --git a/4AA-large/train/ASLV-traj-arrays.npz b/4AA-large/train/ASLV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..06117f5de28d0333fa03e17d70216f5953dc0c03 --- /dev/null +++ b/4AA-large/train/ASLV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a4b066a145d1db0602fbb8a1eaacf381c63aa55701fb7b63e74ffea3aa98d1bb +size 99036358 diff --git a/4AA-large/train/ASLV-traj-state0.pdb b/4AA-large/train/ASLV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f738e25ff9f78f3077cccd1eeb786036b53536ea --- /dev/null +++ b/4AA-large/train/ASLV-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.647 1.443 -0.990 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.494 1.314 0.838 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 32 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 33 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 34 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 35 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 36 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 37 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 38 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 39 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 40 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 41 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 50 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 51 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 52 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 53 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 55 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 56 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT VAL A 4 15.666 9.054 0.054 1.00 0.00 O +TER 60 VAL A 4 +END diff --git a/4AA-large/train/ASNA-traj-arrays.npz b/4AA-large/train/ASNA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2b2c086a00f729a71f0d332c0713d7d56de96ce1 --- /dev/null +++ b/4AA-large/train/ASNA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:18bd6b4f6c8402b33499ee06c5834bd90610e70c4fb4483522a44fce670d7abc +size 80720479 diff --git a/4AA-large/train/ASNA-traj-state0.pdb b/4AA-large/train/ASNA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..63ff22c1cb795064c5f565fa93cab0aabbc763db --- /dev/null +++ b/4AA-large/train/ASNA-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.309 0.839 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 32 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 33 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 34 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 35 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 36 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 44 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 45 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 47 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 48 OXT ALA A 4 15.666 9.037 0.007 1.00 0.00 O +TER 49 ALA A 4 +END diff --git a/4AA-large/train/ASNE-traj-arrays.npz b/4AA-large/train/ASNE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6b6177c4b3d1ad90b9182729223234b1f930e9a3 --- /dev/null +++ b/4AA-large/train/ASNE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:927dea40a3ae32e86c19670b562b2e314b760649f082b5917fec70d2819d32f0 +size 89064290 diff --git a/4AA-large/train/ASNE-traj-state0.pdb b/4AA-large/train/ASNE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6b28bd5708a4279ce5fce033fecbb88ed3aaac5f --- /dev/null +++ b/4AA-large/train/ASNE-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.492 1.309 0.834 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.646 1.443 -0.990 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 32 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 33 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 34 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 35 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 36 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 46 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 47 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 48 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 49 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 50 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 51 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 52 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 53 OXT GLU A 4 15.666 9.056 0.053 1.00 0.00 O +TER 54 GLU A 4 +END diff --git a/4AA-large/train/ASNS-traj-arrays.npz b/4AA-large/train/ASNS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b63344e3988655883c5dc08dd49433347bbe7e95 --- /dev/null +++ b/4AA-large/train/ASNS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7121b06a7303b3cc2724c21735b802ac9ab711f00e1793fc350315a8a4dabaad +size 82395490 diff --git a/4AA-large/train/ASNS-traj-state0.pdb b/4AA-large/train/ASNS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..241c67b42ae1d6a697751c832d75bac0989f4695 --- /dev/null +++ b/4AA-large/train/ASNS-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.642 1.450 -0.987 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.494 1.310 0.837 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 32 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 33 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 34 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 35 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 36 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 46 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 47 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 48 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 49 OXT SER A 4 15.666 9.052 0.037 1.00 0.00 O +TER 50 SER A 4 +END diff --git a/4AA-large/train/ASSA-traj-arrays.npz b/4AA-large/train/ASSA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..374269796659dec1055b4999e2a92cd33dfde755 --- /dev/null +++ b/4AA-large/train/ASSA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9229337a9d7e2c3ae43d23a5859b5cd974cf745a085f5cfd069cded345c749ec +size 75768144 diff --git a/4AA-large/train/ASSA-traj-state0.pdb b/4AA-large/train/ASSA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bf9e377bfd5b604c8e86fba6bc6a00cde1654348 --- /dev/null +++ b/4AA-large/train/ASSA-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.643 1.453 -0.988 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.493 1.313 0.837 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 32 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 33 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 34 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 35 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 36 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 37 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 38 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 39 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 40 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 41 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 42 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 43 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 44 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 45 OXT ALA A 4 15.666 9.033 0.016 1.00 0.00 O +TER 46 ALA A 4 +END diff --git a/4AA-large/train/ASSR-traj-arrays.npz b/4AA-large/train/ASSR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..52d8f206ed405f89ad71dd335d8d87f46fa5a158 --- /dev/null +++ b/4AA-large/train/ASSR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:615a955f123c4e1dc14f2dbb8c78010ecf106fdbcefa91f255f4b5998aa6a39f +size 99111207 diff --git a/4AA-large/train/ASSR-traj-state0.pdb b/4AA-large/train/ASSR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cd403af40f202f26612e9141a78fbaae543301dd --- /dev/null +++ b/4AA-large/train/ASSR-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.648 1.446 -0.991 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.492 1.315 0.836 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 32 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 33 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 34 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 35 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 36 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 37 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 38 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 39 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 40 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 41 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 42 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 43 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 44 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 45 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 46 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 47 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 48 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 49 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 50 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 51 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 52 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 53 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 54 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 55 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 56 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 57 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ARG A 4 15.665 9.051 0.060 1.00 0.00 O +TER 60 ARG A 4 +END diff --git a/4AA-large/train/ASSS-traj-arrays.npz b/4AA-large/train/ASSS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..928486ef8f9b3f61c65cf4bfef760479376794e0 --- /dev/null +++ b/4AA-large/train/ASSS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9f2127b658bf3a7ee01124e1c28cf6a1fcfe2eac450a8f03bd7f77a7da8a9161 +size 77423173 diff --git a/4AA-large/train/ASSS-traj-state0.pdb b/4AA-large/train/ASSS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f90a4c9c26fd1e196efb6993e286b0af294edb52 --- /dev/null +++ b/4AA-large/train/ASSS-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.645 1.444 -0.989 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.495 1.314 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 32 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 33 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 34 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 35 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 36 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 37 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 38 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 39 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 40 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 41 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 42 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 43 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 44 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 45 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 46 OXT SER A 4 15.666 9.048 0.046 1.00 0.00 O +TER 47 SER A 4 +END diff --git a/4AA-large/train/ATDL-traj-arrays.npz b/4AA-large/train/ATDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..72ee55dba01ece12351731e93cb754b661eb369d --- /dev/null +++ b/4AA-large/train/ATDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c29d08befd14c84f7d9292a7f73b612e2619d23dc3731aadc94d144439ae8f86 +size 97386352 diff --git a/4AA-large/train/ATDL-traj-state0.pdb b/4AA-large/train/ATDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a241bc3fab409ec047d8d2fb5f47ccbd4cb4792a --- /dev/null +++ b/4AA-large/train/ATDL-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.631 1.450 -0.979 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.498 1.311 0.842 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 19 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 20 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 21 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 22 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 23 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 24 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 25 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 35 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 36 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 37 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 47 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 48 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 49 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 50 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 51 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 52 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 53 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 54 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 55 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 56 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT LEU A 4 15.666 9.065 0.039 1.00 0.00 O +TER 59 LEU A 4 +END diff --git a/4AA-large/train/ATFY-traj-arrays.npz b/4AA-large/train/ATFY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3ab30c856477026c98f6b43943c3330d25d66e33 --- /dev/null +++ b/4AA-large/train/ATFY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f7b5d392f99d1acd20bfb4815b39000393a33f986a0c676ab45f6f6d5ac240c5 +size 113979629 diff --git a/4AA-large/train/ATFY-traj-state0.pdb b/4AA-large/train/ATFY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..17867be8cfc645c0be3ff3fa4423cd78a1466e90 --- /dev/null +++ b/4AA-large/train/ATFY-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.632 1.450 -0.981 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.496 1.308 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 19 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 20 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 21 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 22 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 23 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 24 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 25 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 35 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 36 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 37 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 38 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 39 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 40 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 41 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 42 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 43 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 44 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 45 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 55 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 56 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 57 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 58 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 59 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 60 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 61 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 62 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 63 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 64 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 65 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 66 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT TYR A 4 15.662 9.068 0.033 1.00 0.00 O +TER 69 TYR A 4 +END diff --git a/4AA-large/train/ATID-traj-arrays.npz b/4AA-large/train/ATID-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..86e28f2e149e7ca6272787d09e9b28e95c0e6d1a --- /dev/null +++ b/4AA-large/train/ATID-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0568bcb6f44c088331a62bc7b18ccdbf0827f68671076c249d76542ef44cb79a +size 97389253 diff --git a/4AA-large/train/ATID-traj-state0.pdb b/4AA-large/train/ATID-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ebe831be8e62914ab1d504fd9de90c90716e8b5a --- /dev/null +++ b/4AA-large/train/ATID-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.498 1.312 0.842 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.632 1.455 -0.981 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 19 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 20 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 21 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 22 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 23 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 24 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 25 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 32 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 33 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 34 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 35 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 36 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 37 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 38 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 39 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 40 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 41 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 42 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 43 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 44 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 54 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 55 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 56 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT ASP A 4 15.664 9.059 0.089 1.00 0.00 O +TER 59 ASP A 4 +END diff --git a/4AA-large/train/ATKD-traj-arrays.npz b/4AA-large/train/ATKD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..167f18fbb83e687a86eea2e03336345fcf79c994 --- /dev/null +++ b/4AA-large/train/ATKD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:616dfc1620b33d066a73d7d9f23399c784b6d362f41923f477c1cbe813237126 +size 102370487 diff --git a/4AA-large/train/ATKD-traj-state0.pdb b/4AA-large/train/ATKD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..95bd4eec61a3f4fd8d35d3bda0ef69639185c2a4 --- /dev/null +++ b/4AA-large/train/ATKD-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.499 1.311 0.843 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.630 1.452 -0.979 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 19 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 20 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 21 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 22 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 23 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 24 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 25 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 37 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 40 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 43 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 47 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 57 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 58 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 59 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ASP A 4 15.664 9.059 0.077 1.00 0.00 O +TER 62 ASP A 4 +END diff --git a/4AA-large/train/ATLI-traj-arrays.npz b/4AA-large/train/ATLI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..30b5e236fdc3322746505cbc5824c7da5e9f803f --- /dev/null +++ b/4AA-large/train/ATLI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e7e2527593f13bdf6f1ac9911dd375a652cca48a73485a8dfa8749c352b8ff94 +size 109047003 diff --git a/4AA-large/train/ATLI-traj-state0.pdb b/4AA-large/train/ATLI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a21a7866ef7d79508d5100228b12de44bbd7a91a --- /dev/null +++ b/4AA-large/train/ATLI-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.625 1.442 -0.975 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.495 1.319 0.841 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 19 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 20 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 21 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 22 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 23 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 24 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 25 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 51 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 52 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 53 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 54 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 55 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 56 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 57 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 58 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 59 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 60 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 61 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 62 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 63 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ILE A 4 15.666 9.055 0.061 1.00 0.00 O +TER 66 ILE A 4 +END diff --git a/4AA-large/train/ATSD-traj-arrays.npz b/4AA-large/train/ATSD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf968465a625074cf29dccbb84ee4f5cf95f4d9a --- /dev/null +++ b/4AA-large/train/ATSD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:01e7457d33b4843f3a154ec265f9d67dd66697256ac990d477d9c9281e299368 +size 84095134 diff --git a/4AA-large/train/ATSD-traj-state0.pdb b/4AA-large/train/ATSD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9c229a1ce0bfd0552e6270b0ee2252aeb2a24f7f --- /dev/null +++ b/4AA-large/train/ATSD-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.629 1.446 -0.978 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.500 1.305 0.842 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 19 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 20 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 21 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 22 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 23 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 24 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 25 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 35 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 36 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 46 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 47 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 48 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 49 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 50 OXT ASP A 4 15.663 9.058 0.094 1.00 0.00 O +TER 51 ASP A 4 +END diff --git a/4AA-large/train/ATTP-traj-arrays.npz b/4AA-large/train/ATTP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..03a62aa95d40f0b5268e1bdf62e5ffe8d1a98472 --- /dev/null +++ b/4AA-large/train/ATTP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3fe50c0e095f3d36e5c20a5c18a5baf06031a2bbd0fa6fe51dd581e2dc2e43ab +size 92400364 diff --git a/4AA-large/train/ATTP-traj-state0.pdb b/4AA-large/train/ATTP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4daaba85ec5517813925eebc2e7662bb9da54d2b --- /dev/null +++ b/4AA-large/train/ATTP-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.628 1.450 -0.978 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.500 1.308 0.843 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 19 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 20 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 21 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 22 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 23 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 24 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 25 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 33 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 34 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 35 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 36 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 37 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 38 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 39 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 43 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 44 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 45 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 46 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 47 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 48 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 49 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 50 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 51 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 52 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 53 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 54 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 55 OXT PRO A 4 15.665 7.079 1.226 1.00 0.00 O +TER 56 PRO A 4 +END diff --git a/4AA-large/train/ATVR-traj-arrays.npz b/4AA-large/train/ATVR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8ed234fd008a823a12230f588a8c9981f28272e1 --- /dev/null +++ b/4AA-large/train/ATVR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c04e15cb940a6d7046c394bfa8c50f8315e445bc8c7f0d7f476f0343767f8ad7 +size 112434989 diff --git a/4AA-large/train/ATVR-traj-state0.pdb b/4AA-large/train/ATVR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8ce181b7b3773953f6ff8c942b0da9921e009ffd --- /dev/null +++ b/4AA-large/train/ATVR-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.499 1.308 0.842 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.622 1.457 -0.974 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 19 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 20 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 21 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 22 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 23 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 24 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 25 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 53 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 54 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 55 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 56 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 57 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 58 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 59 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 60 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 61 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 62 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 63 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 64 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 65 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ARG A 4 15.665 9.051 0.059 1.00 0.00 O +TER 68 ARG A 4 +END diff --git a/4AA-large/train/ATYK-traj-arrays.npz b/4AA-large/train/ATYK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..be994133777386349aadbb4567609b88b726b814 --- /dev/null +++ b/4AA-large/train/ATYK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e54d23d87eaead4373ce59d650b0c533179a23c2981a01198f24d7c8b3ce1911 +size 117331790 diff --git a/4AA-large/train/ATYK-traj-state0.pdb b/4AA-large/train/ATYK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ae672ecc3130e85214a78f2e437b12553b9f8581 --- /dev/null +++ b/4AA-large/train/ATYK-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.631 1.449 -0.979 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.500 1.310 0.843 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 19 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 20 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 21 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 22 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 23 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 24 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 25 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 35 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 36 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 37 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 38 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 39 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 40 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 41 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 42 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 43 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 44 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 45 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 46 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 59 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 62 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 63 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 64 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 65 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 66 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 67 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 68 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT LYS A 4 15.667 9.050 0.020 1.00 0.00 O +TER 71 LYS A 4 +END diff --git a/4AA-large/train/AVAQ-traj-arrays.npz b/4AA-large/train/AVAQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b622537233da6f4299cc20b8586979cad348b197 --- /dev/null +++ b/4AA-large/train/AVAQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0642a8d5dfb38ee3ba47b93f4c23ca1fcd20133b73447c1a777d5dfb7643058a +size 94098880 diff --git a/4AA-large/train/AVAQ-traj-state0.pdb b/4AA-large/train/AVAQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..de2c1515b1a00f2399f79a54f40792f98344a019 --- /dev/null +++ b/4AA-large/train/AVAQ-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.641 1.447 -0.986 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.494 1.312 0.837 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 47 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 48 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 49 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 50 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 51 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 52 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 53 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 54 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT GLN A 4 15.665 9.049 0.066 1.00 0.00 O +TER 57 GLN A 4 +END diff --git a/4AA-large/train/AVCN-traj-arrays.npz b/4AA-large/train/AVCN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c956570e990c246604a92a260f8e090b3463d4bf --- /dev/null +++ b/4AA-large/train/AVCN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b4c6e08b2c68f8885b174ffcf99d514d14d2d411e65a6a0bc1e467f7b9be917f +size 90743675 diff --git a/4AA-large/train/AVCN-traj-state0.pdb b/4AA-large/train/AVCN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..687bdc22fd6212197c6c1ff0a2db8eef149e1d32 --- /dev/null +++ b/4AA-large/train/AVCN-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.499 1.308 0.841 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 37 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 38 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 48 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 49 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 50 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 51 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 52 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ASN A 4 15.664 9.064 0.063 1.00 0.00 O +TER 55 ASN A 4 +END diff --git a/4AA-large/train/AVEG-traj-arrays.npz b/4AA-large/train/AVEG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a1c28a3a48d18ccee80606007da843dbdc1d47c3 --- /dev/null +++ b/4AA-large/train/AVEG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b7223e8bc64995aad419017166ce4288d132a60c706a1db802691559807d87ca +size 85703280 diff --git a/4AA-large/train/AVEG-traj-state0.pdb b/4AA-large/train/AVEG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fe589502a90f2f7e1ece8372e4fe00a92c6ee46d --- /dev/null +++ b/4AA-large/train/AVEG-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.499 1.307 0.842 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.636 1.447 -0.983 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 37 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 38 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 39 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 40 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 41 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 42 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 49 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 50 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 51 OXT GLY A 4 15.647 9.043 -0.015 1.00 0.00 O +TER 52 GLY A 4 +END diff --git a/4AA-large/train/AVGG-traj-arrays.npz b/4AA-large/train/AVGG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..722c1ffab0617122fc36af68cbe986cdc4f8b0be --- /dev/null +++ b/4AA-large/train/AVGG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2cb623f34d37fd3de20b04294fcc7475141d873fa4d9dfbe653a11feaf3d178d +size 72456908 diff --git a/4AA-large/train/AVGG-traj-state0.pdb b/4AA-large/train/AVGG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..271129453bb61fabac0896fafee7294ea381e9ca --- /dev/null +++ b/4AA-large/train/AVGG-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.631 1.455 -0.980 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.502 1.305 0.844 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 34 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 35 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 36 N GLY A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 37 H GLY A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 38 CA GLY A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 39 HA2 GLY A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 40 HA3 GLY A 4 14.200 7.114 -0.890 1.00 0.00 H +ATOM 41 C GLY A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 42 O GLY A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 43 OXT GLY A 4 15.675 8.971 0.000 1.00 0.00 O +TER 44 GLY A 4 +END diff --git a/4AA-large/train/AVIR-traj-arrays.npz b/4AA-large/train/AVIR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2486ccd69be0be315b284351ae94b9ec14135637 --- /dev/null +++ b/4AA-large/train/AVIR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2ef423a7a95790e6d5a3ef204dadacb13ee276e4b2f28aea451accab1fb2e768 +size 120719034 diff --git a/4AA-large/train/AVIR-traj-state0.pdb b/4AA-large/train/AVIR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..302c128568c061cef9d057efe02fa5a441cce7ed --- /dev/null +++ b/4AA-large/train/AVIR-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.638 1.447 -0.984 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.500 1.312 0.843 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 34 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 35 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 36 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 37 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 38 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 39 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 40 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 41 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 42 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 43 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 44 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 45 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 46 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 59 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 62 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 63 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 64 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 65 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 66 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 67 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 68 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 69 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 70 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ARG A 4 15.666 9.052 0.055 1.00 0.00 O +TER 73 ARG A 4 +END diff --git a/4AA-large/train/AVKK-traj-arrays.npz b/4AA-large/train/AVKK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3ce1cc4c731a6435d6967963062ee56842474ead --- /dev/null +++ b/4AA-large/train/AVKK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a19e8a0c18c7656fe4d085fa52b5c33c0b4f8a38e9d0c07327135d914eb98ab +size 122332703 diff --git a/4AA-large/train/AVKK-traj-state0.pdb b/4AA-large/train/AVKK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..425528eb670b01f365529f8ba091cdb9bc41fa33 --- /dev/null +++ b/4AA-large/train/AVKK-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.311 0.840 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.639 1.446 -0.984 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 40 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 41 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 42 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 43 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 44 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 45 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 46 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 47 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 48 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 49 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 65 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 66 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 67 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 68 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 69 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 70 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 71 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT LYS A 4 15.666 9.051 0.042 1.00 0.00 O +TER 74 LYS A 4 +END diff --git a/4AA-large/train/AVKR-traj-arrays.npz b/4AA-large/train/AVKR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..68c8264e73a85083d13fe016f21725642edb6c3c --- /dev/null +++ b/4AA-large/train/AVKR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:907e45d65714189ebf0d62f0e1d7d7ce0ca27b2ff376f76964f74102dfa8a28f +size 125696879 diff --git a/4AA-large/train/AVKR-traj-state0.pdb b/4AA-large/train/AVKR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b321de5c3109314c4375d6ab1c570f66f64b3534 --- /dev/null +++ b/4AA-large/train/AVKR-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.500 1.311 0.844 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.637 1.437 -0.983 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 40 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 41 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 42 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 43 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 44 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 45 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 46 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 47 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 48 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 49 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 65 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 66 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 67 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 68 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 69 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 70 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 71 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 72 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 73 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT ARG A 4 15.666 9.052 0.043 1.00 0.00 O +TER 76 ARG A 4 +END diff --git a/4AA-large/train/AVST-traj-arrays.npz b/4AA-large/train/AVST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4e46fb479e3196a6a6e6da95f88bc39e27cf1b52 --- /dev/null +++ b/4AA-large/train/AVST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:99f9a23bef9a268638b2de5f7de0d8b28c327048b0f2203d9f95e9bd7143c7a2 +size 90743345 diff --git a/4AA-large/train/AVST-traj-state0.pdb b/4AA-large/train/AVST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ce6afc90a5a3e62d0ce75d6e616a3e531bdaea70 --- /dev/null +++ b/4AA-large/train/AVST-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.498 1.309 0.841 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.634 1.446 -0.981 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 37 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 38 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 46 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 47 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 48 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 49 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 50 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 51 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 52 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT THR A 4 15.667 9.040 0.033 1.00 0.00 O +TER 55 THR A 4 +END diff --git a/4AA-large/train/AVVA-traj-arrays.npz b/4AA-large/train/AVVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7029fb0e93dcd4f5fd5ac7c1e5612b522cb423b3 --- /dev/null +++ b/4AA-large/train/AVVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2a7f74e42b366f5206165042d7a33611f1f47e5bfa89cd761a0574aefb98e5b5 +size 92404962 diff --git a/4AA-large/train/AVVA-traj-state0.pdb b/4AA-large/train/AVVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1369ab267a1e77ce1e2534d3467943321c146a3c --- /dev/null +++ b/4AA-large/train/AVVA-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.499 1.307 0.841 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.638 1.448 -0.984 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 36 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 37 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 38 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 39 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 42 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 52 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT ALA A 4 15.666 9.033 0.015 1.00 0.00 O +TER 56 ALA A 4 +END diff --git a/4AA-large/train/AWLA-traj-arrays.npz b/4AA-large/train/AWLA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c0571b72a7d4f596af81244e55eb3b22691ef5a0 --- /dev/null +++ b/4AA-large/train/AWLA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aef17f5dc752e63111883704dfaaec01b06a0ea1b1ed1a0c7312a5b64d963db0 +size 110751311 diff --git a/4AA-large/train/AWLA-traj-state0.pdb b/4AA-large/train/AWLA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4870168b7edfe1f771965e6a575c6a86355528fb --- /dev/null +++ b/4AA-large/train/AWLA-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.647 1.451 -0.991 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.491 1.305 0.833 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 22 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 23 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 24 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 25 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 26 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 27 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 28 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 29 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 30 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 31 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 32 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 33 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 34 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 35 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 47 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 48 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 49 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 50 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 53 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 63 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT ALA A 4 15.666 9.039 0.012 1.00 0.00 O +TER 67 ALA A 4 +END diff --git a/4AA-large/train/AYAQ-traj-arrays.npz b/4AA-large/train/AYAQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..66857e857812f87f226cb577457fd0c6dc456e5b --- /dev/null +++ b/4AA-large/train/AYAQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:00a001935c30bf8f64546bcaffcfcdb9421545a89336e94cf781dbf5e47c2113 +size 102492348 diff --git a/4AA-large/train/AYAQ-traj-state0.pdb b/4AA-large/train/AYAQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a6e39eb73e15f1fc804042afa15cfade95454549 --- /dev/null +++ b/4AA-large/train/AYAQ-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.643 1.445 -0.988 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.495 1.308 0.838 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 22 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 23 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 24 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 25 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 26 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 27 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 28 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 29 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 30 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 31 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 32 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 55 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 56 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 57 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 58 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 59 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT GLN A 4 15.665 9.051 0.066 1.00 0.00 O +TER 62 GLN A 4 +END diff --git a/4AA-large/train/AYGT-traj-arrays.npz b/4AA-large/train/AYGT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fe6b5f5c390e31342f3b02d6072efccdbdcc28e8 --- /dev/null +++ b/4AA-large/train/AYGT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:64941355e35eaade2cee871e4784629cbf4137b787f2ddf2a4fafb03412b0b1a +size 92508164 diff --git a/4AA-large/train/AYGT-traj-state0.pdb b/4AA-large/train/AYGT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a5c87cc838f23261dabe9a2bc4f52f9aad9b583e --- /dev/null +++ b/4AA-large/train/AYGT-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.491 1.312 0.834 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.652 1.447 -0.994 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 22 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 23 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 24 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 25 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 26 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 27 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 28 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 29 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 30 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 31 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 32 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 39 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 40 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 41 N THR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 42 H THR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 43 CA THR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 44 HA THR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 45 CB THR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 46 HB THR A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 47 CG2 THR A 4 13.878 5.475 -1.244 1.00 0.00 C +ATOM 48 HG21 THR A 4 12.788 5.473 -1.271 1.00 0.00 H +ATOM 49 HG22 THR A 4 14.264 4.962 -2.125 1.00 0.00 H +ATOM 50 HG23 THR A 4 14.220 4.962 -0.346 1.00 0.00 H +ATOM 51 OG1 THR A 4 13.934 7.587 -2.411 1.00 0.00 O +ATOM 52 HG1 THR A 4 14.274 7.135 -3.187 1.00 0.00 H +ATOM 53 C THR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 54 O THR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 55 OXT THR A 4 15.695 8.971 0.039 1.00 0.00 O +TER 56 THR A 4 +END diff --git a/4AA-large/train/AYGV-traj-arrays.npz b/4AA-large/train/AYGV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dbfc8be3a2eb00e5aa36bf0126a1a931b04c8c93 --- /dev/null +++ b/4AA-large/train/AYGV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:317a45f1b1dcbb1dfa52fb340724288308a614693ce0e55d5d563e1100383703 +size 95834453 diff --git a/4AA-large/train/AYGV-traj-state0.pdb b/4AA-large/train/AYGV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7be4dca939b1c6626cdbb07a2d284ca5a8cd2f37 --- /dev/null +++ b/4AA-large/train/AYGV-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.497 1.309 0.840 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.644 1.448 -0.988 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 22 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 23 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 24 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 25 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 26 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 27 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 28 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 29 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 30 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 31 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 32 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 39 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 40 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 41 N VAL A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 42 H VAL A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 43 CA VAL A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 44 HA VAL A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 45 CB VAL A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 46 HB VAL A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 47 CG1 VAL A 4 13.904 7.632 -2.490 1.00 0.00 C +ATOM 48 HG11 VAL A 4 14.265 8.660 -2.481 1.00 0.00 H +ATOM 49 HG12 VAL A 4 14.290 7.119 -3.371 1.00 0.00 H +ATOM 50 HG13 VAL A 4 12.814 7.630 -2.517 1.00 0.00 H +ATOM 51 CG2 VAL A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 52 HG21 VAL A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 53 HG22 VAL A 4 16.294 6.404 -2.075 1.00 0.00 H +ATOM 54 HG23 VAL A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 55 C VAL A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 56 O VAL A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 57 OXT VAL A 4 15.695 8.982 0.064 1.00 0.00 O +TER 58 VAL A 4 +END diff --git a/4AA-large/train/AYLK-traj-arrays.npz b/4AA-large/train/AYLK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7fe657977ff82dca41edda2814434f70f99b63c6 --- /dev/null +++ b/4AA-large/train/AYLK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3acfaf8bc1a769f7c09a8dd00b8938800cc2d1c1b63a5c04979a5aa15d0f85f5 +size 125772008 diff --git a/4AA-large/train/AYLK-traj-state0.pdb b/4AA-large/train/AYLK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e81c8dbbe607230224e525f617a512df48c8e77b --- /dev/null +++ b/4AA-large/train/AYLK-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.509 1.295 0.848 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.631 1.450 -0.981 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 22 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 23 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 24 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 25 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 26 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 27 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 28 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 29 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 30 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 31 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 32 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 67 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 68 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 69 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 70 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 71 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 72 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 73 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LYS A 4 15.666 9.056 0.055 1.00 0.00 O +TER 76 LYS A 4 +END diff --git a/4AA-large/train/CACA-traj-arrays.npz b/4AA-large/train/CACA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..42b6a7a9dd1515759d8cf7bc527e2d8ee423233f --- /dev/null +++ b/4AA-large/train/CACA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4421bc6f9d8b0b245d4f9f9331ebbad6ed16d50fae690aaa6eff455a986e72f9 +size 75737626 diff --git a/4AA-large/train/CACA-traj-state0.pdb b/4AA-large/train/CACA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f370881088cbdbcaa257f5843ac85f0a209d4bf2 --- /dev/null +++ b/4AA-large/train/CACA-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.491 1.312 0.835 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.643 1.457 -0.988 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 32 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 33 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 34 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 35 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 36 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 37 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 38 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 39 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 40 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 41 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 42 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 43 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 44 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 45 OXT ALA A 4 15.666 9.033 0.014 1.00 0.00 O +TER 46 ALA A 4 +END diff --git a/4AA-large/train/CANN-traj-arrays.npz b/4AA-large/train/CANN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c0458654d45fcc2c2953fd20812b88926a2722ed --- /dev/null +++ b/4AA-large/train/CANN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:15e13d086fadcc2ba9776ae7fae7c4df6940e30995c689de651e5881f5cdc36d +size 87381620 diff --git a/4AA-large/train/CANN-traj-state0.pdb b/4AA-large/train/CANN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b5e19f2fd7bdff685bfaaa8b1d6a59441e734151 --- /dev/null +++ b/4AA-large/train/CANN-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.492 1.319 0.838 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.642 1.442 -0.987 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 32 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 33 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 34 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 35 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 36 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 46 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 47 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 48 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 49 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 50 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 51 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 52 OXT ASN A 4 15.664 9.069 0.056 1.00 0.00 O +TER 53 ASN A 4 +END diff --git a/4AA-large/train/CAVS-traj-arrays.npz b/4AA-large/train/CAVS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6aea4a2e1a3b064c2c9262d2bc01624dcb167f40 --- /dev/null +++ b/4AA-large/train/CAVS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0dc9d7d678cb4402da547c6c26b4742cf8e51d37140e6496a0d8ff08aa2f65a4 +size 85728871 diff --git a/4AA-large/train/CAVS-traj-state0.pdb b/4AA-large/train/CAVS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b951e0131c62b342dcb45fd0c9ec15b68f0b748a --- /dev/null +++ b/4AA-large/train/CAVS-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.497 1.307 0.839 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.640 1.446 -0.986 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 31 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 32 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 33 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 34 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 36 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 37 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 48 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 49 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 50 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 51 OXT SER A 4 15.666 9.048 0.045 1.00 0.00 O +TER 52 SER A 4 +END diff --git a/4AA-large/train/CAYG-traj-arrays.npz b/4AA-large/train/CAYG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..406c24224d8a0964049ea891de5d954dfce869e3 --- /dev/null +++ b/4AA-large/train/CAYG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d143d1aca43c24a97a711030b54f0e54d4896a7e65d1139432e8e0b97f75b6f9 +size 87326395 diff --git a/4AA-large/train/CAYG-traj-state0.pdb b/4AA-large/train/CAYG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f1f720fc8b6997e6282d9d9510383d6931c03847 --- /dev/null +++ b/4AA-large/train/CAYG-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.497 1.317 0.841 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.644 1.450 -0.988 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 32 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 33 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 34 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 35 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 36 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 37 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 38 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 39 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 40 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 41 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 42 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 43 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 50 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 51 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 52 OXT GLY A 4 15.647 9.040 -0.045 1.00 0.00 O +TER 53 GLY A 4 +END diff --git a/4AA-large/train/CCMH-traj-arrays.npz b/4AA-large/train/CCMH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8252e024c393c9f6af755265aa01184a677ec0d5 --- /dev/null +++ b/4AA-large/train/CCMH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:78e856f5cf68c64d6ebb6472af5218020c908326378d90463bea89e941ec1685 +size 99059783 diff --git a/4AA-large/train/CCMH-traj-state0.pdb b/4AA-large/train/CCMH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..281d0bcb94d60cf8f565954bba99483a10cd05bf --- /dev/null +++ b/4AA-large/train/CCMH-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.494 1.317 0.839 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.641 1.452 -0.987 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 22 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 23 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 35 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 36 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 37 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 38 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 39 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 40 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 50 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 51 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 52 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 53 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 54 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 55 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 56 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 57 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT HIS A 4 15.662 9.061 0.064 1.00 0.00 O +TER 60 HIS A 4 +END diff --git a/4AA-large/train/CCMT-traj-arrays.npz b/4AA-large/train/CCMT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5fb7eea5f055c9161a7f69bbb12139ff86d8f1ee --- /dev/null +++ b/4AA-large/train/CCMT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f020e59ed49d7da0b41190bd44be166de0c213e5c33d8f7f757de66b3e794262 +size 94057180 diff --git a/4AA-large/train/CCMT-traj-state0.pdb b/4AA-large/train/CCMT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..be823a403c6d59c902f58eaa0ae373e13c57bbe9 --- /dev/null +++ b/4AA-large/train/CCMT-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.492 1.310 0.835 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.638 1.452 -0.984 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 22 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 23 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 35 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 36 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 37 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 38 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 39 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 40 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 48 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 49 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 50 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 51 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 52 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 53 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 54 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT THR A 4 15.667 9.040 0.019 1.00 0.00 O +TER 57 THR A 4 +END diff --git a/4AA-large/train/CCPP-traj-arrays.npz b/4AA-large/train/CCPP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3854cedf5bb06a1deafb390a108cb75ba18cd88e --- /dev/null +++ b/4AA-large/train/CCPP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b000d6a42563510588c70f4bab6549b447602e169d9745fb44ddff59c0439195 +size 89177514 diff --git a/4AA-large/train/CCPP-traj-state0.pdb b/4AA-large/train/CCPP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..25896ada8fb6f770fcff2b16001edbad49498d6a --- /dev/null +++ b/4AA-large/train/CCPP-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.642 1.446 -0.987 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.496 1.312 0.840 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 22 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 23 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 27 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 28 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 29 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 30 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 31 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 32 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 33 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 34 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 35 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 36 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 37 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 38 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 39 N PRO A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 40 CD PRO A 4 11.333 9.184 -0.415 1.00 0.00 C +ATOM 41 HD2 PRO A 4 12.313 8.737 -0.582 1.00 0.00 H +ATOM 42 HD3 PRO A 4 10.988 8.936 0.589 1.00 0.00 H +ATOM 43 CG PRO A 4 11.322 10.661 -0.675 1.00 0.00 C +ATOM 44 HG2 PRO A 4 12.335 11.049 -0.565 1.00 0.00 H +ATOM 45 HG3 PRO A 4 10.663 11.160 0.035 1.00 0.00 H +ATOM 46 CB PRO A 4 10.818 10.831 -2.089 1.00 0.00 C +ATOM 47 HB2 PRO A 4 11.659 11.052 -2.746 1.00 0.00 H +ATOM 48 HB3 PRO A 4 10.106 11.656 -2.119 1.00 0.00 H +ATOM 49 CA PRO A 4 10.125 9.515 -2.543 1.00 0.00 C +ATOM 50 HA PRO A 4 9.072 9.794 -2.598 1.00 0.00 H +ATOM 51 C PRO A 4 10.535 8.828 -3.838 1.00 0.00 C +ATOM 52 O PRO A 4 10.961 7.675 -3.824 1.00 0.00 O +ATOM 53 OXT PRO A 4 10.349 9.651 -4.812 1.00 0.00 O +TER 54 PRO A 4 +END diff --git a/4AA-large/train/CDPA-traj-arrays.npz b/4AA-large/train/CDPA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9d12aea05279fc59092764c7bfda768cee2ac7b9 --- /dev/null +++ b/4AA-large/train/CDPA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:60be6c1e166ea599ad4f6758e1b61b327d4d3a33fc8187a817667c6df1f73aad +size 84162746 diff --git a/4AA-large/train/CDPA-traj-state0.pdb b/4AA-large/train/CDPA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..704b8d5ccb324f2d8e73536c58d6933fc086353c --- /dev/null +++ b/4AA-large/train/CDPA-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.495 1.311 0.838 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.645 1.452 -0.989 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 28 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 29 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 30 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 31 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 32 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 33 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 34 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 35 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 36 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 37 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 38 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 39 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 40 N ALA A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 41 H ALA A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 42 CA ALA A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 43 HA ALA A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 44 CB ALA A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 45 HB1 ALA A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 46 HB2 ALA A 4 8.480 10.521 -3.491 1.00 0.00 H +ATOM 47 HB3 ALA A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 48 C ALA A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 49 O ALA A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 50 OXT ALA A 4 10.666 11.506 -3.511 1.00 0.00 O +TER 51 ALA A 4 +END diff --git a/4AA-large/train/CDTS-traj-arrays.npz b/4AA-large/train/CDTS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cfd553f9d51205fe51cf3d0e35374a9dd32fefe4 --- /dev/null +++ b/4AA-large/train/CDTS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4409675dbb42834b1977f811c9f317b1930f2065c65fa62624adaebc9058e111 +size 85765182 diff --git a/4AA-large/train/CDTS-traj-state0.pdb b/4AA-large/train/CDTS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..56d14ff4bc9d9791970d1b4f02e3e3885394169d --- /dev/null +++ b/4AA-large/train/CDTS-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.497 1.314 0.841 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.648 1.449 -0.991 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 32 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 33 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 34 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 35 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 36 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 37 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 38 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 48 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 49 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 50 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 51 OXT SER A 4 15.666 9.047 0.050 1.00 0.00 O +TER 52 SER A 4 +END diff --git a/4AA-large/train/CEAN-traj-arrays.npz b/4AA-large/train/CEAN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c460823e98676b7793ab23a1fb0d4003f8c1c50d --- /dev/null +++ b/4AA-large/train/CEAN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3df2ae2f9174b08b2a0b461fae5d699ebde42cd1469a091314fb43511f91ebb6 +size 89156537 diff --git a/4AA-large/train/CEAN-traj-state0.pdb b/4AA-large/train/CEAN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9a275b52ef57c69d4f38280c9f643f1f1f7bd611 --- /dev/null +++ b/4AA-large/train/CEAN-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.648 1.450 -0.991 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.493 1.307 0.835 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 47 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 48 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 49 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 50 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 51 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 52 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 53 OXT ASN A 4 15.664 9.062 0.071 1.00 0.00 O +TER 54 ASN A 4 +END diff --git a/4AA-large/train/CEES-traj-arrays.npz b/4AA-large/train/CEES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..924ccff321a3eb7527a06a5f6e98931fa22c4588 --- /dev/null +++ b/4AA-large/train/CEES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:275bcc91f6c66900edbac5e0b2d2dd524d688c39674927e4fe6e1adfb2c1f3f9 +size 92400688 diff --git a/4AA-large/train/CEES-traj-state0.pdb b/4AA-large/train/CEES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..106947483071c722fc08087e4fd31339c5b6cbea --- /dev/null +++ b/4AA-large/train/CEES-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.641 1.449 -0.987 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.497 1.312 0.841 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 37 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 38 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 39 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 40 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 41 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 42 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 52 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 53 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT SER A 4 15.666 9.049 0.037 1.00 0.00 O +TER 56 SER A 4 +END diff --git a/4AA-large/train/CFAK-traj-arrays.npz b/4AA-large/train/CFAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..421734d20104c43ea76411bd5e9169d9bb252a9f --- /dev/null +++ b/4AA-large/train/CFAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:65e304fbd6e0f4ab3abb211d60349f55bb4967aff996b1d12eefa60dcec4bce2 +size 110830169 diff --git a/4AA-large/train/CFAK-traj-state0.pdb b/4AA-large/train/CFAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..96c8879c628c6f2090123192a0e7bd66a6b7668e --- /dev/null +++ b/4AA-large/train/CFAK-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.494 1.313 0.838 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.640 1.450 -0.986 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 23 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 24 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 25 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 26 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 27 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 28 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 29 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 30 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 31 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 32 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 56 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 58 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 59 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 60 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 61 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 62 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 63 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 64 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LYS A 4 15.665 9.050 0.064 1.00 0.00 O +TER 67 LYS A 4 +END diff --git a/4AA-large/train/CFSD-traj-arrays.npz b/4AA-large/train/CFSD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5fe99daf95f7d5d5e5f20d4f92373311713771a8 --- /dev/null +++ b/4AA-large/train/CFSD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b50d1f9be0560ca38617858eef58b8b41be5089166628a5363cb58c0c6257d16 +size 95793620 diff --git a/4AA-large/train/CFSD-traj-state0.pdb b/4AA-large/train/CFSD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..307c75364b0f15bf04cf7fed438997b93debca90 --- /dev/null +++ b/4AA-large/train/CFSD-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.498 1.316 0.842 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.638 1.446 -0.984 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 23 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 24 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 25 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 26 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 27 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 28 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 29 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 30 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 31 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 32 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 42 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 43 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 53 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 54 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 55 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT ASP A 4 15.663 9.059 0.094 1.00 0.00 O +TER 58 ASP A 4 +END diff --git a/4AA-large/train/CGFS-traj-arrays.npz b/4AA-large/train/CGFS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c56d3371f2c04d91fce075caf643619b91282e51 --- /dev/null +++ b/4AA-large/train/CGFS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c75e13b1462c7577e38e242f6e48cdd77b3fa57e7dab278fc1b9ea461fc73428 +size 87335714 diff --git a/4AA-large/train/CGFS-traj-state0.pdb b/4AA-large/train/CGFS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cec60054019f5665640f4a29c2ed3279809930e2 --- /dev/null +++ b/4AA-large/train/CGFS-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.646 1.450 -0.990 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.497 1.309 0.839 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N PHE A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H PHE A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA PHE A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA PHE A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB PHE A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB2 PHE A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 27 HB3 PHE A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 28 CG PHE A 3 10.330 8.898 1.321 1.00 0.00 C +ATOM 29 CD1 PHE A 3 10.031 9.725 2.410 1.00 0.00 C +ATOM 30 HD1 PHE A 3 9.360 9.374 3.193 1.00 0.00 H +ATOM 31 CE1 PHE A 3 10.594 11.005 2.492 1.00 0.00 C +ATOM 32 HE1 PHE A 3 10.361 11.649 3.340 1.00 0.00 H +ATOM 33 CZ PHE A 3 11.456 11.456 1.486 1.00 0.00 C +ATOM 34 HZ PHE A 3 11.894 12.452 1.550 1.00 0.00 H +ATOM 35 CE2 PHE A 3 11.755 10.629 0.397 1.00 0.00 C +ATOM 36 HE2 PHE A 3 12.426 10.980 -0.386 1.00 0.00 H +ATOM 37 CD2 PHE A 3 11.192 9.350 0.315 1.00 0.00 C +ATOM 38 HD2 PHE A 3 11.425 8.705 -0.533 1.00 0.00 H +ATOM 39 C PHE A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 40 O PHE A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 41 N SER A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 42 H SER A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 43 CA SER A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 44 HA SER A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 45 CB SER A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 46 HB2 SER A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 47 HB3 SER A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 48 OG SER A 4 15.770 7.086 -1.197 1.00 0.00 O +ATOM 49 HG SER A 4 16.121 6.642 -1.973 1.00 0.00 H +ATOM 50 C SER A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 51 O SER A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 52 OXT SER A 4 15.602 9.148 0.012 1.00 0.00 O +TER 53 SER A 4 +END diff --git a/4AA-large/train/CGGN-traj-arrays.npz b/4AA-large/train/CGGN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3a2e63c67907713ce4efe0af0c677f8710752747 --- /dev/null +++ b/4AA-large/train/CGGN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:42d6f74482b819a1c69cdd32960d75da18d94ac917a8ec9d7006f88ab965c59a +size 70767476 diff --git a/4AA-large/train/CGGN-traj-state0.pdb b/4AA-large/train/CGGN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e889030837e36e3beb07a4466affcb9d5abe6fe --- /dev/null +++ b/4AA-large/train/CGGN-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.493 1.314 0.837 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.647 1.449 -0.990 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 26 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 27 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 28 N ASN A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 29 H ASN A 4 11.871 8.599 0.000 1.00 0.00 H +ATOM 30 CA ASN A 4 13.796 7.708 0.000 1.00 0.00 C +ATOM 31 HA ASN A 4 14.160 7.194 0.890 1.00 0.00 H +ATOM 32 CB ASN A 4 14.345 6.996 -1.232 1.00 0.00 C +ATOM 33 HB2 ASN A 4 13.997 5.964 -1.241 1.00 0.00 H +ATOM 34 HB3 ASN A 4 13.997 7.505 -2.131 1.00 0.00 H +ATOM 35 CG ASN A 4 15.867 6.996 -1.232 1.00 0.00 C +ATOM 36 OD1 ASN A 4 16.491 7.526 -0.315 1.00 0.00 O +ATOM 37 ND2 ASN A 4 16.465 6.400 -2.266 1.00 0.00 N +ATOM 38 HD21 ASN A 4 17.473 6.371 -2.315 1.00 0.00 H +ATOM 39 HD22 ASN A 4 15.906 5.979 -2.994 1.00 0.00 H +ATOM 40 C ASN A 4 14.344 9.128 0.000 1.00 0.00 C +ATOM 41 O ASN A 4 13.581 10.091 0.000 1.00 0.00 O +ATOM 42 OXT ASN A 4 15.628 9.092 0.071 1.00 0.00 O +TER 43 ASN A 4 +END diff --git a/4AA-large/train/CGLV-traj-arrays.npz b/4AA-large/train/CGLV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..593ed833202ffbf3fc0b1896363ed9bf0b7ba780 --- /dev/null +++ b/4AA-large/train/CGLV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c121dc2de0d0f74b1889627ac582dc61d2fe12b7a9d640991fb93a3dacfc0fc1 +size 94011859 diff --git a/4AA-large/train/CGLV-traj-state0.pdb b/4AA-large/train/CGLV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..abc0c1f880ca63abe2721ba202ec73cd5a9090bf --- /dev/null +++ b/4AA-large/train/CGLV-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.649 1.449 -0.992 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.491 1.315 0.834 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N LEU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H LEU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA LEU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA LEU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB LEU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB2 LEU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 27 HB3 LEU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 28 CG LEU A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 29 HG LEU A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 30 CD1 LEU A 3 9.974 9.630 -0.063 1.00 0.00 C +ATOM 31 HD11 LEU A 3 8.892 9.764 -0.055 1.00 0.00 H +ATOM 32 HD12 LEU A 3 10.460 10.606 -0.090 1.00 0.00 H +ATOM 33 HD13 LEU A 3 10.262 9.057 -0.944 1.00 0.00 H +ATOM 34 CD2 LEU A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 35 HD21 LEU A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 36 HD22 LEU A 3 10.487 10.661 2.400 1.00 0.00 H +ATOM 37 HD23 LEU A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 38 C LEU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 39 O LEU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 40 N VAL A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 41 H VAL A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 42 CA VAL A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 43 HA VAL A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 44 CB VAL A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 45 HB VAL A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 46 CG1 VAL A 4 13.845 7.754 -2.490 1.00 0.00 C +ATOM 47 HG11 VAL A 4 14.181 8.791 -2.481 1.00 0.00 H +ATOM 48 HG12 VAL A 4 14.243 7.250 -3.371 1.00 0.00 H +ATOM 49 HG13 VAL A 4 12.756 7.725 -2.517 1.00 0.00 H +ATOM 50 CG2 VAL A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 51 HG21 VAL A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 52 HG22 VAL A 4 16.264 6.585 -2.075 1.00 0.00 H +ATOM 53 HG23 VAL A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 54 C VAL A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 55 O VAL A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 56 OXT VAL A 4 15.602 9.152 0.054 1.00 0.00 O +TER 57 VAL A 4 +END diff --git a/4AA-large/train/CGYN-traj-arrays.npz b/4AA-large/train/CGYN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fccf809914f2d46836158a6fb2b050467e9f36ff --- /dev/null +++ b/4AA-large/train/CGYN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:73f35a6c42343fb15677c096ce69b0f8979168d349863076286d4e9551a502dd +size 93987812 diff --git a/4AA-large/train/CGYN-traj-state0.pdb b/4AA-large/train/CGYN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..20503bd23962a90917f635f23a90a394b38f5430 --- /dev/null +++ b/4AA-large/train/CGYN-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.494 1.317 0.838 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.650 1.447 -0.993 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N TYR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H TYR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA TYR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA TYR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB TYR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB2 TYR A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 27 HB3 TYR A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 28 CG TYR A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 29 CD1 TYR A 3 10.178 9.789 2.227 1.00 0.00 C +ATOM 30 HD1 TYR A 3 9.522 9.530 3.058 1.00 0.00 H +ATOM 31 CE1 TYR A 3 10.803 11.041 2.193 1.00 0.00 C +ATOM 32 HE1 TYR A 3 10.633 11.758 2.997 1.00 0.00 H +ATOM 33 CZ TYR A 3 11.647 11.374 1.126 1.00 0.00 C +ATOM 34 OH TYR A 3 12.254 12.590 1.092 1.00 0.00 O +ATOM 35 HH TYR A 3 12.034 13.140 1.848 1.00 0.00 H +ATOM 36 CE2 TYR A 3 11.865 10.454 0.094 1.00 0.00 C +ATOM 37 HE2 TYR A 3 12.522 10.712 -0.737 1.00 0.00 H +ATOM 38 CD2 TYR A 3 11.241 9.201 0.128 1.00 0.00 C +ATOM 39 HD2 TYR A 3 11.411 8.485 -0.676 1.00 0.00 H +ATOM 40 C TYR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 41 O TYR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 42 N ASN A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 43 H ASN A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 44 CA ASN A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 45 HA ASN A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 46 CB ASN A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 47 HB2 ASN A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 48 HB3 ASN A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 49 CG ASN A 4 15.863 7.067 -1.232 1.00 0.00 C +ATOM 50 OD1 ASN A 4 16.480 7.604 -0.315 1.00 0.00 O +ATOM 51 ND2 ASN A 4 16.468 6.477 -2.266 1.00 0.00 N +ATOM 52 HD21 ASN A 4 17.477 6.461 -2.315 1.00 0.00 H +ATOM 53 HD22 ASN A 4 15.914 6.050 -2.994 1.00 0.00 H +ATOM 54 C ASN A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 55 O ASN A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 56 OXT ASN A 4 15.601 9.161 0.025 1.00 0.00 O +TER 57 ASN A 4 +END diff --git a/4AA-large/train/CHGK-traj-arrays.npz b/4AA-large/train/CHGK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..295c5abba90e9f5e3ab2172697550f88377032c4 --- /dev/null +++ b/4AA-large/train/CHGK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:479751afb620e9afcbe4575d3379954a53a1135c73aa5e56baa42b9e4f09d8e8 +size 100837840 diff --git a/4AA-large/train/CHGK-traj-state0.pdb b/4AA-large/train/CHGK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6be8f42b5f58b742bbdb8948dda094a86b49af7f --- /dev/null +++ b/4AA-large/train/CHGK-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.639 1.454 -0.985 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.500 1.305 0.842 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 23 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 24 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 25 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 26 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 27 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 28 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 29 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 36 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 37 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 38 N LYS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 39 H LYS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 40 CA LYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 41 HA LYS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 42 CB LYS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 43 HB2 LYS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 44 HB3 LYS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 45 CG LYS A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 46 HG2 LYS A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 47 HG3 LYS A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 48 CD LYS A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 49 HD2 LYS A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 50 HD3 LYS A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 51 CE LYS A 4 17.972 6.202 -2.389 1.00 0.00 C +ATOM 52 HE2 LYS A 4 18.334 7.231 -2.380 1.00 0.00 H +ATOM 53 HE3 LYS A 4 18.315 5.689 -1.491 1.00 0.00 H +ATOM 54 NZ LYS A 4 18.493 5.510 -3.577 1.00 0.00 N +ATOM 55 HZ1 LYS A 4 18.176 5.986 -4.410 1.00 0.00 H +ATOM 56 HZ2 LYS A 4 19.503 5.512 -3.552 1.00 0.00 H +ATOM 57 HZ3 LYS A 4 18.159 4.557 -3.585 1.00 0.00 H +ATOM 58 C LYS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 59 O LYS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 60 OXT LYS A 4 15.694 8.981 0.064 1.00 0.00 O +TER 61 LYS A 4 +END diff --git a/4AA-large/train/CHVV-traj-arrays.npz b/4AA-large/train/CHVV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bc24053832c86abb6bd7ad738a49de6fd15a62e1 --- /dev/null +++ b/4AA-large/train/CHVV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:529a5fc15a9a9319abc25af476a977c30a326940d34f11a87f5ba3565934e55c +size 105761796 diff --git a/4AA-large/train/CHVV-traj-state0.pdb b/4AA-large/train/CHVV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0c6a4654a3e705011231c42e1239a3721db876da --- /dev/null +++ b/4AA-large/train/CHVV-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.637 1.453 -0.984 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.498 1.308 0.840 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 23 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 24 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 25 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 26 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 27 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 28 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 29 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 38 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 39 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 40 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 41 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 44 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 54 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 55 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 56 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 57 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 60 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT VAL A 4 15.667 9.051 0.058 1.00 0.00 O +TER 64 VAL A 4 +END diff --git a/4AA-large/train/CIAN-traj-arrays.npz b/4AA-large/train/CIAN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a1ae434e2070e41961f076b474362dc4fffc73ab --- /dev/null +++ b/4AA-large/train/CIAN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:18a69a715c883102dd9f83659ed115c104c3bd9b0e245e8228fafc43cdba92b1 +size 95796806 diff --git a/4AA-large/train/CIAN-traj-state0.pdb b/4AA-large/train/CIAN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..364f0634521fa4e8b46d52260b1dc3115dd54342 --- /dev/null +++ b/4AA-large/train/CIAN-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.635 1.449 -0.983 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.497 1.311 0.841 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 19 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 20 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 21 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 22 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 23 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 24 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 25 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 26 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 27 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 28 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 29 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 30 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 31 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 40 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 51 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 52 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 53 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 54 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 55 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT ASN A 4 15.664 9.062 0.070 1.00 0.00 O +TER 58 ASN A 4 +END diff --git a/4AA-large/train/CIHK-traj-arrays.npz b/4AA-large/train/CIHK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f1ec7305ac787e2bdc23ecc8c66d02b9a5cba322 --- /dev/null +++ b/4AA-large/train/CIHK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3fdbdc3eaf1af041e2d3d68a5faf45028bab221d987d42ec02a3be38079acccd +size 120704775 diff --git a/4AA-large/train/CIHK-traj-state0.pdb b/4AA-large/train/CIHK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b0d982a8818c485cab7aae367c4913e1343bcae1 --- /dev/null +++ b/4AA-large/train/CIHK-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.629 1.439 -0.977 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.507 1.305 0.848 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 19 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 20 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 21 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 22 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 23 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 24 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 25 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 26 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 27 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 28 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 29 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 30 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 31 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 41 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 42 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 43 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 44 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 45 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 46 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 47 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 48 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 64 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 65 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 66 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 67 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 68 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 69 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 70 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT LYS A 4 15.666 9.054 0.027 1.00 0.00 O +TER 73 LYS A 4 +END diff --git a/4AA-large/train/CKGV-traj-arrays.npz b/4AA-large/train/CKGV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..139c2adfc840a6fe92835478b0c68ddfb243f7d0 --- /dev/null +++ b/4AA-large/train/CKGV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:64cafafd31765aff46a2562984b0fd52c5edf0a2de9d2ae84a61b6c17041784b +size 99158889 diff --git a/4AA-large/train/CKGV-traj-state0.pdb b/4AA-large/train/CKGV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2815fbc55c7cd3c669f2b2451662eb3358f8ecd8 --- /dev/null +++ b/4AA-large/train/CKGV-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.632 1.453 -0.982 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.509 1.311 0.852 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 41 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 42 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 43 N VAL A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 44 H VAL A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 45 CA VAL A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 46 HA VAL A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 47 CB VAL A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 48 HB VAL A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 49 CG1 VAL A 4 13.904 7.632 -2.490 1.00 0.00 C +ATOM 50 HG11 VAL A 4 14.265 8.660 -2.481 1.00 0.00 H +ATOM 51 HG12 VAL A 4 14.290 7.119 -3.371 1.00 0.00 H +ATOM 52 HG13 VAL A 4 12.814 7.630 -2.517 1.00 0.00 H +ATOM 53 CG2 VAL A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 54 HG21 VAL A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 55 HG22 VAL A 4 16.294 6.404 -2.075 1.00 0.00 H +ATOM 56 HG23 VAL A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 57 C VAL A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 58 O VAL A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 59 OXT VAL A 4 15.694 8.980 0.064 1.00 0.00 O +TER 60 VAL A 4 +END diff --git a/4AA-large/train/CKNF-traj-arrays.npz b/4AA-large/train/CKNF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..964baf591a4763e4b97e42125227c4639e9927be --- /dev/null +++ b/4AA-large/train/CKNF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3be5d59ff2b12f537a187fb695d7efb6c64e47dbfc66cb5e90cc8141149897ed +size 117408076 diff --git a/4AA-large/train/CKNF-traj-state0.pdb b/4AA-large/train/CKNF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..81fb67633f6b2156730217a6f3b954f02bc17e83 --- /dev/null +++ b/4AA-large/train/CKNF-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.500 1.316 0.845 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.640 1.457 -0.986 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 44 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 45 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 46 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 47 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 48 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 58 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 59 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 60 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 61 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 62 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 63 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 64 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 65 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 66 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 67 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 68 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT PHE A 4 15.661 9.068 0.065 1.00 0.00 O +TER 71 PHE A 4 +END diff --git a/4AA-large/train/CKQS-traj-arrays.npz b/4AA-large/train/CKQS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1fda06781e7e7bc87ebdb71a1de1848779de01ab --- /dev/null +++ b/4AA-large/train/CKQS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:812ef51941fab43f52af7c4a0f3e2af9dc7eca14566e7036e1fa72b26cc73506 +size 107407479 diff --git a/4AA-large/train/CKQS-traj-state0.pdb b/4AA-large/train/CKQS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5649aa6b60ada2f8014f5233297b1aec6ad85ffe --- /dev/null +++ b/4AA-large/train/CKQS-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.632 1.461 -0.982 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.500 1.309 0.843 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 47 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 48 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 49 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 50 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 51 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 61 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 62 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT SER A 4 15.666 9.049 0.032 1.00 0.00 O +TER 65 SER A 4 +END diff --git a/4AA-large/train/CKRA-traj-arrays.npz b/4AA-large/train/CKRA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..76f3eaaa35e4af7c4095f203356d2ac3744b3656 --- /dev/null +++ b/4AA-large/train/CKRA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:40d4f56c1478312697ef989a1e6839be3198a0850c76f3798a2ede639487849b +size 117327518 diff --git a/4AA-large/train/CKRA-traj-state0.pdb b/4AA-large/train/CKRA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e1f6ff9218f1c87fdabeab7525c99662dfb7410 --- /dev/null +++ b/4AA-large/train/CKRA-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.495 1.310 0.838 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.640 1.448 -0.986 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 50 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 51 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 52 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 53 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 54 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 55 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 56 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 57 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 58 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 67 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ALA A 4 15.666 9.034 -0.002 1.00 0.00 O +TER 71 ALA A 4 +END diff --git a/4AA-large/train/CKRK-traj-arrays.npz b/4AA-large/train/CKRK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..104166090dcd2fc1bfc70c301ed36d5a88c22a47 --- /dev/null +++ b/4AA-large/train/CKRK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:42b09c63fe22cca803e10c3fa669b1bbc87453d37538d7468cd1197ea2d6fb9c +size 137334290 diff --git a/4AA-large/train/CKRK-traj-state0.pdb b/4AA-large/train/CKRK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e03f8042466a2f99c4840258290d084c58a9e1df --- /dev/null +++ b/4AA-large/train/CKRK-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.480 1.318 0.825 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.655 1.455 -0.997 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 50 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 51 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 52 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 53 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 54 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 55 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 56 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 57 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 58 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 68 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 69 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 70 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 71 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 72 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 73 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 74 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 75 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 76 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 77 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 78 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 79 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 80 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 81 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 82 OXT LYS A 4 15.666 9.051 0.040 1.00 0.00 O +TER 83 LYS A 4 +END diff --git a/4AA-large/train/CLEV-traj-arrays.npz b/4AA-large/train/CLEV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c31db57a67b961ecab65469cb20b055425c9f820 --- /dev/null +++ b/4AA-large/train/CLEV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7d77041c249d014a46dc4cf22651a3d540b3cf3e43416daefb7f9aefead474be +size 107348729 diff --git a/4AA-large/train/CLEV-traj-state0.pdb b/4AA-large/train/CLEV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..16944867fdd6a78f51776ad63580bd0397f978da --- /dev/null +++ b/4AA-large/train/CLEV-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.642 1.443 -0.986 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.496 1.317 0.840 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 24 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 25 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 26 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 27 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 29 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 30 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 42 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 43 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 44 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 45 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 46 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 55 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 56 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 57 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 58 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 61 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT VAL A 4 15.667 9.052 0.049 1.00 0.00 O +TER 65 VAL A 4 +END diff --git a/4AA-large/train/CLKN-traj-arrays.npz b/4AA-large/train/CLKN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c3d78c3ff71923dcafc41d3e592b438448c794dc --- /dev/null +++ b/4AA-large/train/CLKN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a99686dbc93c36702336748194dc4bad9224d27f1a94d40c52a0f7723c1d1205 +size 115693365 diff --git a/4AA-large/train/CLKN-traj-state0.pdb b/4AA-large/train/CLKN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3d66ccae0455e346e033a8bff347e47ad30d147c --- /dev/null +++ b/4AA-large/train/CLKN-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.640 1.450 -0.985 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.495 1.310 0.837 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 24 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 25 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 26 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 27 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 29 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 30 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 47 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 48 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 49 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 50 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 51 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 52 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 53 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 63 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 64 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 65 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 66 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 67 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT ASN A 4 15.664 9.065 0.048 1.00 0.00 O +TER 70 ASN A 4 +END diff --git a/4AA-large/train/CPFM-traj-arrays.npz b/4AA-large/train/CPFM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..302e105cef4777e3558ed709b610c4a520594c5f --- /dev/null +++ b/4AA-large/train/CPFM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2c7a7edd47a30a97ed999413aea3d550f28531a17054a4ed06ed8adc8ddf09d3 +size 109122454 diff --git a/4AA-large/train/CPFM-traj-state0.pdb b/4AA-large/train/CPFM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ad004248ea2785ba4cde3e312c9d4d6bb63322e2 --- /dev/null +++ b/4AA-large/train/CPFM-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.650 1.441 -0.992 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.487 1.312 0.830 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 16 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 17 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 18 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 19 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 20 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 21 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 22 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 23 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 24 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 25 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 26 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 27 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 28 N PHE A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 29 H PHE A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 30 CA PHE A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 31 HA PHE A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 32 CB PHE A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 33 HB2 PHE A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 34 HB3 PHE A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 35 CG PHE A 3 10.461 0.333 3.787 1.00 0.00 C +ATOM 36 CD1 PHE A 3 10.232 -1.037 3.962 1.00 0.00 C +ATOM 37 HD1 PHE A 3 9.601 -1.579 3.258 1.00 0.00 H +ATOM 38 CE1 PHE A 3 10.813 -1.712 5.043 1.00 0.00 C +ATOM 39 HE1 PHE A 3 10.635 -2.778 5.179 1.00 0.00 H +ATOM 40 CZ PHE A 3 11.624 -1.016 5.948 1.00 0.00 C +ATOM 41 HZ PHE A 3 12.077 -1.541 6.789 1.00 0.00 H +ATOM 42 CE2 PHE A 3 11.853 0.354 5.773 1.00 0.00 C +ATOM 43 HE2 PHE A 3 12.484 0.895 6.477 1.00 0.00 H +ATOM 44 CD2 PHE A 3 11.271 1.028 4.693 1.00 0.00 C +ATOM 45 HD2 PHE A 3 11.449 2.095 4.556 1.00 0.00 H +ATOM 46 C PHE A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 47 O PHE A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 48 N MET A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 49 H MET A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 50 CA MET A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 51 HA MET A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 52 CB MET A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 53 HB2 MET A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 54 HB3 MET A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 55 CG MET A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 56 HG2 MET A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 57 HG3 MET A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 58 SD MET A 4 16.413 5.421 3.564 1.00 0.00 S +ATOM 59 CE MET A 4 18.171 5.145 3.614 1.00 0.00 C +ATOM 60 HE1 MET A 4 18.475 4.578 2.735 1.00 0.00 H +ATOM 61 HE2 MET A 4 18.689 6.104 3.624 1.00 0.00 H +ATOM 62 HE3 MET A 4 18.426 4.585 4.514 1.00 0.00 H +ATOM 63 C MET A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 64 O MET A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 65 OXT MET A 4 15.656 1.621 4.741 1.00 0.00 O +TER 66 MET A 4 +END diff --git a/4AA-large/train/CPMP-traj-arrays.npz b/4AA-large/train/CPMP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..43e882fe5d2349b0fe2262b41831b969705dc983 --- /dev/null +++ b/4AA-large/train/CPMP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e22deea72c8ebafbe14a2d0316a2db1fee5a882e7d8a2db88d7d7280dc296ca +size 99241784 diff --git a/4AA-large/train/CPMP-traj-state0.pdb b/4AA-large/train/CPMP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dc2890a687bf70d7d6e364ec7136d0f25cbb2665 --- /dev/null +++ b/4AA-large/train/CPMP-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.491 1.316 0.836 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.647 1.435 -0.989 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 16 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 17 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 18 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 19 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 20 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 21 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 22 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 23 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 24 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 25 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 26 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 27 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 28 N MET A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 29 H MET A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 30 CA MET A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 31 HA MET A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 32 CB MET A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 33 HB2 MET A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 34 HB3 MET A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 35 CG MET A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 36 HG2 MET A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 37 HG3 MET A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 38 SD MET A 3 10.151 -1.313 3.948 1.00 0.00 S +ATOM 39 CE MET A 3 11.068 -1.733 5.415 1.00 0.00 C +ATOM 40 HE1 MET A 3 10.696 -1.148 6.256 1.00 0.00 H +ATOM 41 HE2 MET A 3 10.945 -2.795 5.628 1.00 0.00 H +ATOM 42 HE3 MET A 3 12.124 -1.514 5.259 1.00 0.00 H +ATOM 43 C MET A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 44 O MET A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 45 N PRO A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 46 CD PRO A 4 11.732 1.483 4.583 1.00 0.00 C +ATOM 47 HD2 PRO A 4 11.481 0.463 4.294 1.00 0.00 H +ATOM 48 HD3 PRO A 4 10.822 2.016 4.858 1.00 0.00 H +ATOM 49 CG PRO A 4 12.774 1.536 5.661 1.00 0.00 C +ATOM 50 HG2 PRO A 4 12.759 0.598 6.216 1.00 0.00 H +ATOM 51 HG3 PRO A 4 12.565 2.362 6.341 1.00 0.00 H +ATOM 52 CB PRO A 4 14.093 1.739 4.955 1.00 0.00 C +ATOM 53 HB2 PRO A 4 14.636 0.794 4.931 1.00 0.00 H +ATOM 54 HB3 PRO A 4 14.680 2.481 5.497 1.00 0.00 H +ATOM 55 CA PRO A 4 13.824 2.231 3.505 1.00 0.00 C +ATOM 56 HA PRO A 4 14.173 3.264 3.524 1.00 0.00 H +ATOM 57 C PRO A 4 14.439 1.511 2.314 1.00 0.00 C +ATOM 58 O PRO A 4 13.723 1.022 1.443 1.00 0.00 O +ATOM 59 OXT PRO A 4 15.721 1.550 2.433 1.00 0.00 O +TER 60 PRO A 4 +END diff --git a/4AA-large/train/CQLK-traj-arrays.npz b/4AA-large/train/CQLK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..384a6f71197ee8abddf6d66827cdbd95794f6d0a --- /dev/null +++ b/4AA-large/train/CQLK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d96d878cc12efb11e4e353e8dcea237613503043c5eaafef85d9316358dcf49b +size 120777279 diff --git a/4AA-large/train/CQLK-traj-state0.pdb b/4AA-large/train/CQLK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e2140a09e4a78a3536b334b5e38310e628917dc0 --- /dev/null +++ b/4AA-large/train/CQLK-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.643 1.448 -0.988 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.495 1.314 0.839 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 25 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 26 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 27 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 28 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 29 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 41 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 42 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 43 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 44 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 47 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 64 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 65 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 66 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 67 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 68 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 69 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 70 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT LYS A 4 15.665 9.055 0.054 1.00 0.00 O +TER 73 LYS A 4 +END diff --git a/4AA-large/train/CRCQ-traj-arrays.npz b/4AA-large/train/CRCQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b86fee0e20fb2ce000b47f29c203c5387aafb6d7 --- /dev/null +++ b/4AA-large/train/CRCQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c84afcdb3f6f9fa5ffe16a5c5c4eb527a7456cecfcdffabbc051443ffe5e4b6d +size 110833989 diff --git a/4AA-large/train/CRCQ-traj-state0.pdb b/4AA-large/train/CRCQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b725ae6e4f17b05a24070ae33d8de74e1eebe2d7 --- /dev/null +++ b/4AA-large/train/CRCQ-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.637 1.446 -0.984 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.491 1.312 0.834 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 28 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 29 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 30 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 31 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 32 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 33 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 34 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 35 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 36 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 46 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 47 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 60 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 61 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 62 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 63 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 64 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT GLN A 4 15.666 9.052 0.059 1.00 0.00 O +TER 67 GLN A 4 +END diff --git a/4AA-large/train/CREK-traj-arrays.npz b/4AA-large/train/CREK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ab091b9f70d9403872a016aa3b89482e46c7ad44 --- /dev/null +++ b/4AA-large/train/CREK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b25b4134f4ba8d927e8ec2769c0c9e21fe8c5f7993c4658d049c748d70522afb +size 125780343 diff --git a/4AA-large/train/CREK-traj-state0.pdb b/4AA-large/train/CREK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e2e3dfb8c525a238db6135dc68f520bf1e5c2ea4 --- /dev/null +++ b/4AA-large/train/CREK-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.499 1.314 0.843 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.639 1.447 -0.985 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 28 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 29 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 30 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 31 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 32 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 33 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 34 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 35 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 36 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 46 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 47 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 48 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 49 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 50 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 51 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 67 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 68 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 69 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 70 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 71 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 72 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 73 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LYS A 4 15.666 9.052 0.050 1.00 0.00 O +TER 76 LYS A 4 +END diff --git a/4AA-large/train/CRES-traj-arrays.npz b/4AA-large/train/CRES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e9efaf31f5b332b5844c1c44d1a2fc273bac97b7 --- /dev/null +++ b/4AA-large/train/CRES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:975a317da869864df08878f787d6066ecd46304125f24200baf267947751860a +size 107442910 diff --git a/4AA-large/train/CRES-traj-state0.pdb b/4AA-large/train/CRES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1bd6dadfe4b997bfd2e8e9a16cc83de410332b05 --- /dev/null +++ b/4AA-large/train/CRES-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.502 1.304 0.844 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.634 1.449 -0.982 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 28 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 29 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 30 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 31 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 32 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 33 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 34 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 35 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 36 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 46 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 47 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 48 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 49 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 50 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 51 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 61 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 62 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT SER A 4 15.666 9.049 0.037 1.00 0.00 O +TER 65 SER A 4 +END diff --git a/4AA-large/train/CRTG-traj-arrays.npz b/4AA-large/train/CRTG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..48cf59a584e7a60d7aaaa1d6cc7885e0208dfdd7 --- /dev/null +++ b/4AA-large/train/CRTG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:59aee0a80539c4299bc5e4253abecab922f278411cb52231702f234ee0dc01a1 +size 99182789 diff --git a/4AA-large/train/CRTG-traj-state0.pdb b/4AA-large/train/CRTG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4cf147e4507a42464e14a4f89a590bc898bb4169 --- /dev/null +++ b/4AA-large/train/CRTG-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.509 1.313 0.853 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.625 1.445 -0.975 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 28 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 29 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 30 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 31 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 32 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 33 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 34 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 35 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 36 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 44 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 45 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 46 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 47 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 48 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 49 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 50 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 57 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 58 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 59 OXT GLY A 4 15.647 9.041 -0.001 1.00 0.00 O +TER 60 GLY A 4 +END diff --git a/4AA-large/train/CRVL-traj-arrays.npz b/4AA-large/train/CRVL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7c3529066f3e7f8af6a3129b6fbe7163a5e12fbc --- /dev/null +++ b/4AA-large/train/CRVL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d37208fd7c3c9f7440fb415ef861ae53c454ebdec3f9af419a497fa49598478a +size 122483471 diff --git a/4AA-large/train/CRVL-traj-state0.pdb b/4AA-large/train/CRVL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d4e8b1d9c92edf26d512ce0e7e84175b21bc84ab --- /dev/null +++ b/4AA-large/train/CRVL-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.661 1.444 -1.000 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.475 1.316 0.819 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 28 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 29 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 30 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 31 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 32 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 33 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 34 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 35 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 36 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 45 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 46 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 47 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 48 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 51 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 64 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 65 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 66 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 67 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 68 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 69 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 70 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 71 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT LEU A 4 15.666 9.062 0.052 1.00 0.00 O +TER 74 LEU A 4 +END diff --git a/4AA-large/train/CSSG-traj-arrays.npz b/4AA-large/train/CSSG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..33426313f69231fda8d35c08ed039a45503bde92 --- /dev/null +++ b/4AA-large/train/CSSG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:76e425c4bcd2e8faa2877029b296de14e68dedc55b0a640d726ed38b209bd889 +size 72443866 diff --git a/4AA-large/train/CSSG-traj-state0.pdb b/4AA-large/train/CSSG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0f0f39c70ce57ebeb8e348c117e997ca90dfb1b3 --- /dev/null +++ b/4AA-large/train/CSSG-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.641 1.453 -0.987 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.493 1.318 0.838 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 33 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 34 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 35 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 36 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 37 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 38 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 39 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 40 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 41 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 42 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 43 OXT GLY A 4 15.647 9.042 -0.005 1.00 0.00 O +TER 44 GLY A 4 +END diff --git a/4AA-large/train/CSSV-traj-arrays.npz b/4AA-large/train/CSSV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f959fc3f3f33498b67377d3095fdf709e02e5fc8 --- /dev/null +++ b/4AA-large/train/CSSV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7f9c5eb56556a8a1017d7a2e915ea236d0e67049c5f9017302390ed8e414a07c +size 87419908 diff --git a/4AA-large/train/CSSV-traj-state0.pdb b/4AA-large/train/CSSV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bf341d00a748e944f7c1cad8e2a133919ae7a72f --- /dev/null +++ b/4AA-large/train/CSSV-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.640 1.460 -0.987 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.495 1.306 0.837 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 33 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 34 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 35 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 36 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 37 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 38 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 39 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 40 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 41 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 42 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 43 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 44 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 45 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 46 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 47 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 48 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 49 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 50 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 51 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 52 OXT VAL A 4 15.666 9.050 0.059 1.00 0.00 O +TER 53 VAL A 4 +END diff --git a/4AA-large/train/CSTH-traj-arrays.npz b/4AA-large/train/CSTH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..997d99dda546c0af9009be4b10151399ab725d8a --- /dev/null +++ b/4AA-large/train/CSTH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6384386190fd318472f15fc9d7e983d7c56ba7f9e8eaab0bafd130ed446d5b3c +size 94073206 diff --git a/4AA-large/train/CSTH-traj-state0.pdb b/4AA-large/train/CSTH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a3eb1605944cc1c0ab3636565f18a69a6c7692be --- /dev/null +++ b/4AA-large/train/CSTH-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.643 1.449 -0.988 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.497 1.310 0.840 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 31 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 32 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 33 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 34 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 35 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 36 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 37 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 47 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 48 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 49 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 50 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 51 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 52 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 53 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 54 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT HIS A 4 15.661 9.059 0.084 1.00 0.00 O +TER 57 HIS A 4 +END diff --git a/4AA-large/train/CSTK-traj-arrays.npz b/4AA-large/train/CSTK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1196afffd4758f749202380863d7626abed75e45 --- /dev/null +++ b/4AA-large/train/CSTK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d4a1839361933f4f0a999a4fb2e684ae856b4b7b1f0385a3f712cd888508928f +size 102427277 diff --git a/4AA-large/train/CSTK-traj-state0.pdb b/4AA-large/train/CSTK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..edde7981e4d9a272a45ba82265c5cb89fe026686 --- /dev/null +++ b/4AA-large/train/CSTK-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.497 1.312 0.841 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.643 1.447 -0.987 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 31 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 32 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 33 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 34 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 35 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 36 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 37 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 47 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 48 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 49 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 50 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 51 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 52 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 53 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 54 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 55 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 56 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 57 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 58 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 59 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT LYS A 4 15.665 9.049 0.063 1.00 0.00 O +TER 62 LYS A 4 +END diff --git a/4AA-large/train/CTNL-traj-arrays.npz b/4AA-large/train/CTNL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e9d077fa458b921934cd10ad130cb2ff2ce4c0e1 --- /dev/null +++ b/4AA-large/train/CTNL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:484bda8135cc3b45319a72bb538ee2550371d2da53782e0fd6181e867a8dc245 +size 102399306 diff --git a/4AA-large/train/CTNL-traj-state0.pdb b/4AA-large/train/CTNL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..83d0536fee2a3096e27f25d12727e7a32ae1a5eb --- /dev/null +++ b/4AA-large/train/CTNL-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.494 1.320 0.841 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.631 1.453 -0.980 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 36 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 37 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 38 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 39 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 40 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 50 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 51 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 52 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 53 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 54 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 55 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 56 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 58 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 59 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT LEU A 4 15.666 9.066 0.043 1.00 0.00 O +TER 62 LEU A 4 +END diff --git a/4AA-large/train/CTRK-traj-arrays.npz b/4AA-large/train/CTRK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6873da3e17d969af969400fe634c059bc953a878 --- /dev/null +++ b/4AA-large/train/CTRK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5dae5badf80f5887ea98b163bd6c50bcf90ff501137685a742d41fbcc2f514d3 +size 123975457 diff --git a/4AA-large/train/CTRK-traj-state0.pdb b/4AA-large/train/CTRK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8913190871b05e1271cc6d959f01f6c3345d717f --- /dev/null +++ b/4AA-large/train/CTRK-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.484 1.315 0.828 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.647 1.457 -0.991 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 39 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 40 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 41 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 42 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 43 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 44 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 45 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 46 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 47 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 48 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 49 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 50 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 66 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 67 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 68 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 69 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 70 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 71 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 72 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT LYS A 4 15.666 9.051 0.040 1.00 0.00 O +TER 75 LYS A 4 +END diff --git a/4AA-large/train/CVDA-traj-arrays.npz b/4AA-large/train/CVDA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7af2ffa69db4a473f9d759471627ed62588b4560 --- /dev/null +++ b/4AA-large/train/CVDA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c7c299904e2ede35f554eb9f674ec58e21e5b1b690d06cac4d2b17ed29b53a7b +size 87402371 diff --git a/4AA-large/train/CVDA-traj-state0.pdb b/4AA-large/train/CVDA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c6208e2076ae438999536b5b862a5bb20ffa7e8 --- /dev/null +++ b/4AA-large/train/CVDA-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.635 1.442 -0.982 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.497 1.315 0.841 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 38 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 39 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 40 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 51 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 52 OXT ALA A 4 15.666 9.037 0.003 1.00 0.00 O +TER 53 ALA A 4 +END diff --git a/4AA-large/train/CVLD-traj-arrays.npz b/4AA-large/train/CVLD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a509896be203ffb4fbfb6e4fc9a9e4921bf2733b --- /dev/null +++ b/4AA-large/train/CVLD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b1775070d1de2ed9306302f43376b8efd2ae4886b3a75601f3786b511cf24ee3 +size 102381344 diff --git a/4AA-large/train/CVLD-traj-state0.pdb b/4AA-large/train/CVLD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..445c921de08bf83ef41d92743bc9f8e92f4db932 --- /dev/null +++ b/4AA-large/train/CVLD-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.639 1.443 -0.985 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.499 1.310 0.841 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 40 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 41 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 42 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 43 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 46 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 47 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 57 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 58 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 59 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ASP A 4 15.663 9.062 0.089 1.00 0.00 O +TER 62 ASP A 4 +END diff --git a/4AA-large/train/CVLL-traj-arrays.npz b/4AA-large/train/CVLL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2add2fb8a0ba5f21d64707b4186f9429f0828b55 --- /dev/null +++ b/4AA-large/train/CVLL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad30ad3b06f038f02f42e3da6d8589b08f790b590635acd8a9f6b952dfbb597d +size 114031842 diff --git a/4AA-large/train/CVLL-traj-state0.pdb b/4AA-large/train/CVLL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f34823f2d43ab3a41fe024ce43857303e20bd4e6 --- /dev/null +++ b/4AA-large/train/CVLL-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.510 1.311 0.854 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.628 1.445 -0.977 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 40 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 41 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 42 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 43 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 46 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 47 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 59 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 60 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 61 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 62 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 65 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT LEU A 4 15.666 9.065 0.048 1.00 0.00 O +TER 69 LEU A 4 +END diff --git a/4AA-large/train/CVRT-traj-arrays.npz b/4AA-large/train/CVRT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eba3321113524b5ea5077ba784a63321985e2157 --- /dev/null +++ b/4AA-large/train/CVRT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:06da8da7cb3cd966215a3053ee1c67eccc349caa830aef9f58ed5145470376fd +size 113950331 diff --git a/4AA-large/train/CVRT-traj-state0.pdb b/4AA-large/train/CVRT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c8b4f5df20a3db8a3307e75ece5e9d207f57e033 --- /dev/null +++ b/4AA-large/train/CVRT-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.638 1.447 -0.984 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.496 1.314 0.841 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 41 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 44 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 45 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 46 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 47 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 48 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 49 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 50 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 51 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 52 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 61 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 62 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 63 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 64 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 65 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 66 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT THR A 4 15.667 9.041 0.014 1.00 0.00 O +TER 69 THR A 4 +END diff --git a/4AA-large/train/CWQK-traj-arrays.npz b/4AA-large/train/CWQK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7dbf3712c9c68e8c8ff8f49ed4e8fa6d502aadb2 --- /dev/null +++ b/4AA-large/train/CWQK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3f51b8a6a5bbc93a57b36f706d7de434ad929d2f05fba2da718c0e6f984341c0 +size 129066935 diff --git a/4AA-large/train/CWQK-traj-state0.pdb b/4AA-large/train/CWQK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c55df0296350be1a37338e38d0f15b2f5935585f --- /dev/null +++ b/4AA-large/train/CWQK-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.658 1.441 -0.997 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.489 1.320 0.834 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 23 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 24 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 25 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 26 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 27 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 28 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 29 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 30 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 31 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 32 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 33 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 34 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 35 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 36 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 49 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 50 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 51 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 52 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 53 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 68 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 69 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 70 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 71 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 72 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 73 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 74 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 75 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT LYS A 4 15.666 9.055 0.044 1.00 0.00 O +TER 78 LYS A 4 +END diff --git a/4AA-large/train/CYGE-traj-arrays.npz b/4AA-large/train/CYGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4c8588de76b494a3cf72ff3174b57ed7a9fdc10e --- /dev/null +++ b/4AA-large/train/CYGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:545b0e9441181b720e68e9a2dd488f3c4bca5f1b2b8573bb34714ded07e4447b +size 95843942 diff --git a/4AA-large/train/CYGE-traj-state0.pdb b/4AA-large/train/CYGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3863dfb41d4a320889700d3220a2232bcf6f6102 --- /dev/null +++ b/4AA-large/train/CYGE-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.643 1.448 -0.988 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.492 1.317 0.837 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 23 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 24 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 25 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 26 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 27 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 28 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 29 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 30 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 31 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 32 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 33 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 40 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 41 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 42 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 43 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 44 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 45 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 46 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 47 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 48 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 49 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 50 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 51 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 52 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 53 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 54 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 55 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 56 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 57 OXT GLU A 4 15.694 8.983 0.068 1.00 0.00 O +TER 58 GLU A 4 +END diff --git a/4AA-large/train/CYLF-traj-arrays.npz b/4AA-large/train/CYLF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a088b55177b74dd90fa9e96a7bd2fa62461d84df --- /dev/null +++ b/4AA-large/train/CYLF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e77d1d05a9a2ead69bd2fb72f06420a5576dfa2bd3d3182b12a901bb373f922 +size 124089223 diff --git a/4AA-large/train/CYLF-traj-state0.pdb b/4AA-large/train/CYLF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..050917bb00aa8568e8bbadd8897c1d3cc75c0eea --- /dev/null +++ b/4AA-large/train/CYLF-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.648 1.448 -0.991 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.493 1.310 0.835 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 23 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 24 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 25 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 26 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 27 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 28 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 29 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 30 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 31 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 32 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 33 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 45 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 46 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 47 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 48 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 49 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 50 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 51 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 52 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 62 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 63 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 64 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 65 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 66 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 67 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 68 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 69 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 70 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 71 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 72 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT PHE A 4 15.661 9.068 0.070 1.00 0.00 O +TER 75 PHE A 4 +END diff --git a/4AA-large/train/CYTV-traj-arrays.npz b/4AA-large/train/CYTV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e131792d556f136e0d70c5e57e2dd546138ec76c --- /dev/null +++ b/4AA-large/train/CYTV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fac8449b0d28aab8d4f6b9354280ec5282eeebd96a754fc431e0997b68af1422 +size 109123339 diff --git a/4AA-large/train/CYTV-traj-state0.pdb b/4AA-large/train/CYTV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d38b28605fb1876730c17ef02c7f70f03fd88aec --- /dev/null +++ b/4AA-large/train/CYTV-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.495 1.311 0.838 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.642 1.452 -0.988 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 23 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 24 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 25 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 26 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 27 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 28 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 29 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 30 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 31 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 32 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 33 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 42 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 43 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 44 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 45 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 46 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 47 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 56 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 57 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 58 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 59 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 62 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT VAL A 4 15.667 9.050 0.063 1.00 0.00 O +TER 66 VAL A 4 +END diff --git a/4AA-large/train/DAAP-traj-arrays.npz b/4AA-large/train/DAAP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1674823467cebd8edfe7d9354e23da1bb616ebde --- /dev/null +++ b/4AA-large/train/DAAP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:095a5cf803e9b1ec08df0d6f69b3a47b3e3407b934bcb774d63b771d5daa561e +size 82401495 diff --git a/4AA-large/train/DAAP-traj-state0.pdb b/4AA-large/train/DAAP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2883ed830216cef3c2e5dd1c43db12bf3f6f15d1 --- /dev/null +++ b/4AA-large/train/DAAP-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.644 1.449 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.494 1.309 0.837 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 34 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 35 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 36 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 37 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 38 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 39 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 40 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 41 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 42 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 43 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 44 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 45 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 46 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 47 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 48 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 49 OXT PRO A 4 15.665 7.086 1.227 1.00 0.00 O +TER 50 PRO A 4 +END diff --git a/4AA-large/train/DADQ-traj-arrays.npz b/4AA-large/train/DADQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fb5008c7db600c30912b628a154cbcb7ca50ce2c --- /dev/null +++ b/4AA-large/train/DADQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:afade366d8d6d227610712c181750f582a40f5860a71ded666a5809909e7d291 +size 90707865 diff --git a/4AA-large/train/DADQ-traj-state0.pdb b/4AA-large/train/DADQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..763bee52bf15aac0310c99f162341fcc12954e33 --- /dev/null +++ b/4AA-large/train/DADQ-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.494 1.307 0.836 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.644 1.443 -0.988 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 33 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 34 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 35 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 36 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 37 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 38 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 39 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 40 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 41 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 42 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 43 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 44 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 45 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 46 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 47 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 48 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 49 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 50 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 51 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 52 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT GLN A 4 15.666 9.056 0.048 1.00 0.00 O +TER 55 GLN A 4 +END diff --git a/4AA-large/train/DAIP-traj-arrays.npz b/4AA-large/train/DAIP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4b1107cb85a4a120d6fa2232a2fefa21be2675c5 --- /dev/null +++ b/4AA-large/train/DAIP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b84fa987e94d207285d9ccc864b2a38f3e9d1f122e2ef920fd193bfa73bd4c90 +size 97333719 diff --git a/4AA-large/train/DAIP-traj-state0.pdb b/4AA-large/train/DAIP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4dd8809eece8853fe6bfa744b76457a7705bde9b --- /dev/null +++ b/4AA-large/train/DAIP-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.646 1.450 -0.990 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.490 1.309 0.833 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 30 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 31 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 32 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 33 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 34 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 35 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 36 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 37 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 38 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 39 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 40 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 41 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 42 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 46 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 47 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 48 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 49 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 50 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 51 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 52 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 53 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 54 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 55 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 56 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 57 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 58 OXT PRO A 4 15.666 7.076 1.225 1.00 0.00 O +TER 59 PRO A 4 +END diff --git a/4AA-large/train/DAKY-traj-arrays.npz b/4AA-large/train/DAKY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..75403cd2733c36a90da0f685fd25f87d1d6612f7 --- /dev/null +++ b/4AA-large/train/DAKY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bbb20a0e9af615ffbde0786561453402e148ee8009731593b82c07064daa261f +size 113977339 diff --git a/4AA-large/train/DAKY-traj-state0.pdb b/4AA-large/train/DAKY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..15b871d260fdd9b95d94a9c005d7d56140e11d15 --- /dev/null +++ b/4AA-large/train/DAKY-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.641 1.454 -0.987 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.310 0.839 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 35 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 38 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 41 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 45 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 55 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 56 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 57 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 58 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 59 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 60 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 61 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 62 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 63 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 64 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 65 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 66 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT TYR A 4 15.662 9.066 0.052 1.00 0.00 O +TER 69 TYR A 4 +END diff --git a/4AA-large/train/DAPG-traj-arrays.npz b/4AA-large/train/DAPG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0b41b422b27430b18d492ab73f98ab0440aaa824 --- /dev/null +++ b/4AA-large/train/DAPG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fe3c21193642797563b97b96d486668785079461a2868a6812d82661fb17444e +size 77454247 diff --git a/4AA-large/train/DAPG-traj-state0.pdb b/4AA-large/train/DAPG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e36029901c4252a08ce3b912460bdb5bf406def5 --- /dev/null +++ b/4AA-large/train/DAPG-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.501 1.305 0.842 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.644 1.448 -0.988 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 27 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 28 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 29 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 30 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 31 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 32 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 33 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 34 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 35 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 36 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 37 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 38 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 39 N GLY A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 40 H GLY A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 41 CA GLY A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 42 HA2 GLY A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 43 HA3 GLY A 4 9.064 9.762 -2.574 1.00 0.00 H +ATOM 44 C GLY A 4 10.932 10.800 -2.445 1.00 0.00 C +ATOM 45 O GLY A 4 11.677 10.999 -1.488 1.00 0.00 O +ATOM 46 OXT GLY A 4 10.658 11.508 -3.483 1.00 0.00 O +TER 47 GLY A 4 +END diff --git a/4AA-large/train/DAPR-traj-arrays.npz b/4AA-large/train/DAPR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fbe715e2b3609a2312780825cfdbf062e580766f --- /dev/null +++ b/4AA-large/train/DAPR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f00851f8f53b046f72d86984738704582762012944c6b2bba0222d4e6f1f9ecb +size 105788225 diff --git a/4AA-large/train/DAPR-traj-state0.pdb b/4AA-large/train/DAPR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c0287b7befe080f7b568e38a91cf50a59e9cadf1 --- /dev/null +++ b/4AA-large/train/DAPR-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.638 1.450 -0.985 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.498 1.300 0.839 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 27 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 28 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 29 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 30 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 31 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 32 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 33 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 34 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 35 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 36 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 37 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 38 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 39 N ARG A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 40 H ARG A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 41 CA ARG A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 42 HA ARG A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 43 CB ARG A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 44 HB2 ARG A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 45 HB3 ARG A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 46 CG ARG A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 47 HG2 ARG A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 48 HG3 ARG A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 49 CD ARG A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 50 HD2 ARG A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 51 HD3 ARG A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 52 NE ARG A 4 6.670 12.012 -5.089 1.00 0.00 N +ATOM 53 HE ARG A 4 7.443 12.262 -5.689 1.00 0.00 H +ATOM 54 CZ ARG A 4 5.460 12.476 -5.387 1.00 0.00 C +ATOM 55 NH1 ARG A 4 4.393 12.190 -4.645 1.00 0.00 N +ATOM 56 HH11 ARG A 4 4.492 11.603 -3.828 1.00 0.00 H +ATOM 57 HH12 ARG A 4 3.489 12.560 -4.902 1.00 0.00 H +ATOM 58 NH2 ARG A 4 5.334 13.247 -6.463 1.00 0.00 N +ATOM 59 HH21 ARG A 4 6.146 13.462 -7.024 1.00 0.00 H +ATOM 60 HH22 ARG A 4 4.427 13.614 -6.714 1.00 0.00 H +ATOM 61 C ARG A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 62 O ARG A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 63 OXT ARG A 4 10.710 11.498 -3.526 1.00 0.00 O +TER 64 ARG A 4 +END diff --git a/4AA-large/train/DARA-traj-arrays.npz b/4AA-large/train/DARA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8c8d718d5abdbe32d6c6c642d1d19e7ecc4cd07d --- /dev/null +++ b/4AA-large/train/DARA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0d4f7d662f1b5e5cc99ab4de98e8078c6e585b69dd1ff7cd50963da8811579df +size 98937109 diff --git a/4AA-large/train/DARA-traj-state0.pdb b/4AA-large/train/DARA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..31412ea9bda60683721e1d3cef960fd7fb846e32 --- /dev/null +++ b/4AA-large/train/DARA-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.495 1.312 0.839 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.638 1.452 -0.986 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 35 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 36 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 37 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 38 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 39 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 40 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 41 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 42 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 43 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 44 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 45 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 46 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 47 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 56 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ALA A 4 15.666 9.033 -0.002 1.00 0.00 O +TER 60 ALA A 4 +END diff --git a/4AA-large/train/DART-traj-arrays.npz b/4AA-large/train/DART-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d6437085650fc4ae418aef10ccf2be16c4bd1bd4 --- /dev/null +++ b/4AA-large/train/DART-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3708bf0b04eca798a8816d49e48693e7ee935d889c8852e976fbeed06c72b5ef +size 105609696 diff --git a/4AA-large/train/DART-traj-state0.pdb b/4AA-large/train/DART-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b164e63f8e497391a70b15c19d3514e9ebefa0d2 --- /dev/null +++ b/4AA-large/train/DART-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.495 1.309 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.643 1.450 -0.988 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 35 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 36 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 37 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 38 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 39 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 40 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 41 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 42 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 43 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 44 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 45 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 46 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 47 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 55 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 56 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 57 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 58 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 59 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 60 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 61 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT THR A 4 15.667 9.041 0.014 1.00 0.00 O +TER 64 THR A 4 +END diff --git a/4AA-large/train/DASI-traj-arrays.npz b/4AA-large/train/DASI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1143c92a4aecc359bd4b91bdaa93f66cb27a55fa --- /dev/null +++ b/4AA-large/train/DASI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:29997e47a814c68d140ad4aec82d5b6cebd5fc5338c06e08b3cf4dcdb11b3112 +size 92402492 diff --git a/4AA-large/train/DASI-traj-state0.pdb b/4AA-large/train/DASI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4cfdcf12d84c6f0ccde005a407e15d2fc024dd43 --- /dev/null +++ b/4AA-large/train/DASI-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.624 1.446 -0.974 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.512 1.314 0.856 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 33 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 34 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 35 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 36 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 37 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 38 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 39 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 40 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 41 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 42 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 43 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 44 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 45 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 46 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 47 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 48 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 49 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 50 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 51 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 52 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 53 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT ILE A 4 15.666 9.052 0.065 1.00 0.00 O +TER 56 ILE A 4 +END diff --git a/4AA-large/train/DATR-traj-arrays.npz b/4AA-large/train/DATR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..51e067946d8904413d323076b8cdfbc9b8a4a748 --- /dev/null +++ b/4AA-large/train/DATR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a5e892f7c8dc1f1960648a1ed5dbcd232e7136f26cf4d9aa2f83cb4cdeb90e36 +size 105743686 diff --git a/4AA-large/train/DATR-traj-state0.pdb b/4AA-large/train/DATR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7144cc4d66afde72ab1fde633a414b30784b931e --- /dev/null +++ b/4AA-large/train/DATR-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.638 1.450 -0.984 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.499 1.306 0.841 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 31 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 32 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 33 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 34 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 35 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 36 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 37 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 47 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 48 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 49 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 50 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 51 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 52 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 53 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 54 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 55 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 56 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 57 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 58 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 59 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 60 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 61 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ARG A 4 15.665 9.049 0.064 1.00 0.00 O +TER 64 ARG A 4 +END diff --git a/4AA-large/train/DAYI-traj-arrays.npz b/4AA-large/train/DAYI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0aef3dad8d520473f16965b2315832cb1b4b9944 --- /dev/null +++ b/4AA-large/train/DAYI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b87af9eb51677cd78fc4ba1d61413eba17e905a835b428e59f2065aff558e482 +size 108971590 diff --git a/4AA-large/train/DAYI-traj-state0.pdb b/4AA-large/train/DAYI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..646b0d75288f6d1e9951cedf8e79b0feb7d26d85 --- /dev/null +++ b/4AA-large/train/DAYI-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.500 1.308 0.843 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.637 1.444 -0.983 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 33 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 34 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 35 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 36 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 37 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 38 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 39 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 40 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 41 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 42 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 43 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 44 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 51 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 52 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 53 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 54 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 55 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 56 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 57 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 58 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 59 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 60 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 61 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 62 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 63 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ILE A 4 15.668 9.051 0.027 1.00 0.00 O +TER 66 ILE A 4 +END diff --git a/4AA-large/train/DAYL-traj-arrays.npz b/4AA-large/train/DAYL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..465056ffa761808e9ece54cc15b614f478c1e083 --- /dev/null +++ b/4AA-large/train/DAYL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e902712b014188151279655ad68212879f2b2cdd61d4b125e3d1bd22bca78854 +size 108971896 diff --git a/4AA-large/train/DAYL-traj-state0.pdb b/4AA-large/train/DAYL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..38913e8bc52e7893a8f92169d0dfa52ceaec3d18 --- /dev/null +++ b/4AA-large/train/DAYL-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.495 1.307 0.837 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.639 1.445 -0.986 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 33 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 34 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 35 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 36 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 37 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 38 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 39 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 40 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 41 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 42 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 43 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 44 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 56 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 57 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 58 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 59 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 62 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT LEU A 4 15.668 9.061 0.013 1.00 0.00 O +TER 66 LEU A 4 +END diff --git a/4AA-large/train/DCKK-traj-arrays.npz b/4AA-large/train/DCKK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ec79db149a1cd7af6b4a09fd0ded9d2ccb29db04 --- /dev/null +++ b/4AA-large/train/DCKK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:44c711f6cd8356747e7b74696c29da0b85f12eb4f24fa2f075022bf821ce077e +size 117384491 diff --git a/4AA-large/train/DCKK-traj-state0.pdb b/4AA-large/train/DCKK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7b840620e6f587c1627e8dac8fca78058b11fa92 --- /dev/null +++ b/4AA-large/train/DCKK-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.643 1.446 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.496 1.311 0.840 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 23 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 24 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 34 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 35 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 36 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 37 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 38 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 39 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 40 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 41 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 42 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 43 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 44 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 45 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 46 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 59 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 62 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 63 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 64 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 65 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 66 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 67 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 68 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT LYS A 4 15.666 9.051 0.042 1.00 0.00 O +TER 71 LYS A 4 +END diff --git a/4AA-large/train/DCNR-traj-arrays.npz b/4AA-large/train/DCNR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..41b82cdfa7da60c89c842819ab504f870357c2ea --- /dev/null +++ b/4AA-large/train/DCNR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:84165f1493a9ad13d3c1d7723624846b03af8234346b880fdd9913b8d56e1c36 +size 107412347 diff --git a/4AA-large/train/DCNR-traj-state0.pdb b/4AA-large/train/DCNR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7148497336869f367822b95841bd26fe17dfb69d --- /dev/null +++ b/4AA-large/train/DCNR-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.643 1.448 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.310 0.838 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 23 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 24 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 34 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 35 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 36 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 37 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 38 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 48 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 49 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 50 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 51 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 52 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 53 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 54 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 55 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 56 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 57 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 58 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 59 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 60 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 61 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 62 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ARG A 4 15.666 9.055 0.050 1.00 0.00 O +TER 65 ARG A 4 +END diff --git a/4AA-large/train/DDKE-traj-arrays.npz b/4AA-large/train/DDKE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b5bc6ef9795622071cca2165e8a30ecc5d8ba752 --- /dev/null +++ b/4AA-large/train/DDKE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:06c623e2b90ae121e24a7cdb2ea91922e1c7f8dc91a835967a0be9aa600694d2 +size 107380675 diff --git a/4AA-large/train/DDKE-traj-state0.pdb b/4AA-large/train/DDKE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dca805e4338b8e86411c3c0b6d0bf47b16f48f1f --- /dev/null +++ b/4AA-large/train/DDKE-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.492 1.312 0.835 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.644 1.450 -0.989 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 23 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 24 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 25 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 37 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 40 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 43 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 47 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 59 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 60 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 61 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 62 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT GLU A 4 15.666 9.053 0.046 1.00 0.00 O +TER 65 GLU A 4 +END diff --git a/4AA-large/train/DDKK-traj-arrays.npz b/4AA-large/train/DDKK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..466580cc68441e0a31709a40eff45d682dc6e53b --- /dev/null +++ b/4AA-large/train/DDKK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:66476f45b830bfd41b5ebd659e92100e8954d805c7cf5ebedf0228fa8cfd4056 +size 119038970 diff --git a/4AA-large/train/DDKK-traj-state0.pdb b/4AA-large/train/DDKK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ae0f74d3a6b761cdddb2095e5b552859183be5a --- /dev/null +++ b/4AA-large/train/DDKK-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.639 1.442 -0.985 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.310 0.838 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 23 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 24 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 25 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 37 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 40 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 43 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 47 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 62 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 63 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 64 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 65 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 66 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 67 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 68 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 69 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT LYS A 4 15.666 9.052 0.042 1.00 0.00 O +TER 72 LYS A 4 +END diff --git a/4AA-large/train/DDSL-traj-arrays.npz b/4AA-large/train/DDSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1bc8f9ffea10da832044daf07214038994a3fb2e --- /dev/null +++ b/4AA-large/train/DDSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e3076fbafc1ae5e4d00c55279ea686025def6dc3c72b6bd2a35e09fedfa71995 +size 95757062 diff --git a/4AA-large/train/DDSL-traj-state0.pdb b/4AA-large/train/DDSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d5b59a0f4885efc44ffcf73c705289d2619989fc --- /dev/null +++ b/4AA-large/train/DDSL-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.493 1.317 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.646 1.444 -0.990 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 23 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 24 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 25 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 35 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 36 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 46 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 47 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 48 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 49 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 50 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 51 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 52 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 53 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 54 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 55 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT LEU A 4 15.666 9.061 0.053 1.00 0.00 O +TER 58 LEU A 4 +END diff --git a/4AA-large/train/DDVA-traj-arrays.npz b/4AA-large/train/DDVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f1c32013898879a25251c1b248070c946dc2a4b9 --- /dev/null +++ b/4AA-large/train/DDVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9bc1b5281c55350673070fae1abc0c45a0746c760e6a009967fa26dd37804f4b +size 89097314 diff --git a/4AA-large/train/DDVA-traj-state0.pdb b/4AA-large/train/DDVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1a61fe27d6ce5b39914d72a7ece1ab79c7a358f2 --- /dev/null +++ b/4AA-large/train/DDVA-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.637 1.444 -0.983 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.496 1.311 0.840 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 23 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 24 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 25 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 50 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 52 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 53 OXT ALA A 4 15.666 9.033 0.015 1.00 0.00 O +TER 54 ALA A 4 +END diff --git a/4AA-large/train/DDVL-traj-arrays.npz b/4AA-large/train/DDVL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c867178328fe593819229a8f9a013b5381265a46 --- /dev/null +++ b/4AA-large/train/DDVL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:efb28b5430bd1baf8a84afc788d8c75efdc3866f5a96618b424ab78adc046d82 +size 104072830 diff --git a/4AA-large/train/DDVL-traj-state0.pdb b/4AA-large/train/DDVL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..54819c1da2f0fa3e4b9c1f7386ba5129f7b1632d --- /dev/null +++ b/4AA-large/train/DDVL-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.493 1.310 0.836 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.643 1.451 -0.988 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 23 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 24 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 25 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 53 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 54 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 55 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 56 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 57 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 58 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 59 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT LEU A 4 15.666 9.062 0.052 1.00 0.00 O +TER 63 LEU A 4 +END diff --git a/4AA-large/train/DECL-traj-arrays.npz b/4AA-large/train/DECL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cbbdc51def6221916c5ef7568607526289e31ac9 --- /dev/null +++ b/4AA-large/train/DECL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7a2f1acd81d0b6ae38a619701364c8c0a4375b8c759eb8f2ecd00acff7d1197d +size 100773815 diff --git a/4AA-large/train/DECL-traj-state0.pdb b/4AA-large/train/DECL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cc9d9f692e0049145c285b5682f6e407e553f541 --- /dev/null +++ b/4AA-large/train/DECL-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.504 1.312 0.847 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.631 1.446 -0.979 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 25 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 26 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 27 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 28 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 38 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 39 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 49 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 58 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT LEU A 4 15.666 9.062 0.051 1.00 0.00 O +TER 61 LEU A 4 +END diff --git a/4AA-large/train/DEFQ-traj-arrays.npz b/4AA-large/train/DEFQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e4cf88da7693ab79bee4c2c1a591e8bdd78183e3 --- /dev/null +++ b/4AA-large/train/DEFQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7bba6a6586c76e4a0b65df06408bfc6d7d2a82d9c4b29c54f845114ea9336687 +size 112384411 diff --git a/4AA-large/train/DEFQ-traj-state0.pdb b/4AA-large/train/DEFQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..588a94d111b4f78aad3f6bc65b809e3c94e82e4d --- /dev/null +++ b/4AA-large/train/DEFQ-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.644 1.447 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.498 1.310 0.841 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 25 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 26 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 27 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 28 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 39 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 40 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 41 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 42 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 43 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 44 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 45 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 46 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 47 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 48 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 61 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 62 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 63 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 64 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 65 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT GLN A 4 15.667 9.054 0.028 1.00 0.00 O +TER 68 GLN A 4 +END diff --git a/4AA-large/train/DEHT-traj-arrays.npz b/4AA-large/train/DEHT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c167fcda1b47632f8cacb3aff998caa1a1fdefa0 --- /dev/null +++ b/4AA-large/train/DEHT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f5d5d26b6bce816681598e5021ff62bbeceb628bb1ca60ef20d1fd482a8c79d4 +size 102391611 diff --git a/4AA-large/train/DEHT-traj-state0.pdb b/4AA-large/train/DEHT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b6d3050134897435da428a945a83ab5fa11f77a4 --- /dev/null +++ b/4AA-large/train/DEHT-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.645 1.443 -0.989 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.311 0.839 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 25 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 26 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 27 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 28 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 39 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 40 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 41 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 42 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 43 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 44 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 45 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 53 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 54 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 55 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 56 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 57 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 58 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 59 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT THR A 4 15.668 9.044 0.002 1.00 0.00 O +TER 62 THR A 4 +END diff --git a/4AA-large/train/DEPV-traj-arrays.npz b/4AA-large/train/DEPV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1ef2ade3153b9661a669f3529835332961dda2af --- /dev/null +++ b/4AA-large/train/DEPV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d688c643b8aa6b3442ff65d2baeceff15509f4dd95f93b3b6f9c811b3eccdcd5 +size 100824030 diff --git a/4AA-large/train/DEPV-traj-state0.pdb b/4AA-large/train/DEPV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6b661304e602e174c4cfd42705d832af9b36742c --- /dev/null +++ b/4AA-large/train/DEPV-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.499 1.304 0.841 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.639 1.455 -0.986 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 25 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 26 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 27 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 28 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 32 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 33 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 34 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 35 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 36 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 37 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 38 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 39 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 40 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 41 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 42 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 43 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 44 N VAL A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 45 H VAL A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 46 CA VAL A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 47 HA VAL A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 48 CB VAL A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 49 HB VAL A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 50 CG1 VAL A 4 8.241 10.633 -1.357 1.00 0.00 C +ATOM 51 HG11 VAL A 4 8.839 11.540 -1.264 1.00 0.00 H +ATOM 52 HG12 VAL A 4 7.186 10.898 -1.415 1.00 0.00 H +ATOM 53 HG13 VAL A 4 8.409 9.996 -0.488 1.00 0.00 H +ATOM 54 CG2 VAL A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 55 HG21 VAL A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 56 HG22 VAL A 4 7.358 11.040 -3.896 1.00 0.00 H +ATOM 57 HG23 VAL A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 58 C VAL A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 59 O VAL A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 60 OXT VAL A 4 10.708 11.500 -3.527 1.00 0.00 O +TER 61 VAL A 4 +END diff --git a/4AA-large/train/DEQS-traj-arrays.npz b/4AA-large/train/DEQS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..32489905eb9ab8d67fca9fb3eaef8c9f8f2e9598 --- /dev/null +++ b/4AA-large/train/DEQS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:92f7580d1ffbf243e8a11e39efa763ce097a75af53f3c91bb50e5b4bef206e4f +size 97402027 diff --git a/4AA-large/train/DEQS-traj-state0.pdb b/4AA-large/train/DEQS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e4a0b4fc96706e0eeb9b10a0ba70c2eac58f0fd --- /dev/null +++ b/4AA-large/train/DEQS-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.496 1.309 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.641 1.446 -0.986 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 25 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 26 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 27 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 28 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 41 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 42 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 43 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 44 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 45 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 55 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 56 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT SER A 4 15.666 9.049 0.032 1.00 0.00 O +TER 59 SER A 4 +END diff --git a/4AA-large/train/DETV-traj-arrays.npz b/4AA-large/train/DETV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f928de860d9790ebd0d4d343fcce4da0b9534049 --- /dev/null +++ b/4AA-large/train/DETV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c2df34d6b4a188b59a2a39984f13fc86e5b380399d10d41de08d8c4eca2dc1d9 +size 100780290 diff --git a/4AA-large/train/DETV-traj-state0.pdb b/4AA-large/train/DETV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6c87b95f72d2116948b05bd2110bccb1ddc229ef --- /dev/null +++ b/4AA-large/train/DETV-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.494 1.311 0.837 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 25 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 26 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 27 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 28 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 37 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 38 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 39 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 40 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 41 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 42 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 51 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 52 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 53 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 54 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 56 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 57 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT VAL A 4 15.666 9.049 0.062 1.00 0.00 O +TER 61 VAL A 4 +END diff --git a/4AA-large/train/DEVG-traj-arrays.npz b/4AA-large/train/DEVG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6f513d5a942340e405c677e50bf710c8c6a7e6d9 --- /dev/null +++ b/4AA-large/train/DEVG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:01949b23ef9e1198c0b4fb6ca9ffdd8f21938bad53ab1bc9461f098e952ae08e +size 89119334 diff --git a/4AA-large/train/DEVG-traj-state0.pdb b/4AA-large/train/DEVG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..804bc456288e12cd3f6a87254aa3b6972e1aeee6 --- /dev/null +++ b/4AA-large/train/DEVG-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.646 1.445 -0.989 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.494 1.311 0.837 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 25 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 26 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 27 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 28 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 37 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 38 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 39 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 40 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 43 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 51 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 52 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 53 OXT GLY A 4 15.647 9.042 -0.006 1.00 0.00 O +TER 54 GLY A 4 +END diff --git a/4AA-large/train/DEVS-traj-arrays.npz b/4AA-large/train/DEVS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..483320e769be185ec65c60a0cdaed7bb0e8e72b9 --- /dev/null +++ b/4AA-large/train/DEVS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c3d72c8cdf4f921c6618128b9a69d5ab7a1ef1284466b1dd46c920c1069a3378 +size 95779269 diff --git a/4AA-large/train/DEVS-traj-state0.pdb b/4AA-large/train/DEVS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d418126552c12ad5c947093b6f6d5e99505ca27b --- /dev/null +++ b/4AA-large/train/DEVS-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.491 1.304 0.832 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.647 1.448 -0.991 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 25 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 26 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 27 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 28 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 37 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 38 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 39 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 40 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 43 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 54 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 55 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT SER A 4 15.666 9.048 0.045 1.00 0.00 O +TER 58 SER A 4 +END diff --git a/4AA-large/train/DFAS-traj-arrays.npz b/4AA-large/train/DFAS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..426e027f3b3f7f427c26e20db4140aa50eb6fba6 --- /dev/null +++ b/4AA-large/train/DFAS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8defbb11ab6017a5d5bf49aa32f17ba47024f6b4d057decc55db8cf81b9af266 +size 94150191 diff --git a/4AA-large/train/DFAS-traj-state0.pdb b/4AA-large/train/DFAS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c943cab63a027942827ae957159f8f927a09f754 --- /dev/null +++ b/4AA-large/train/DFAS-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.494 1.311 0.837 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.641 1.445 -0.986 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 23 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 24 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 25 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 26 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 27 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 28 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 29 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 30 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 31 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 32 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 33 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 42 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 53 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 54 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT SER A 4 15.666 9.047 0.051 1.00 0.00 O +TER 57 SER A 4 +END diff --git a/4AA-large/train/DFIS-traj-arrays.npz b/4AA-large/train/DFIS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..897e7ff978417874c730e5841584bd03925e9e31 --- /dev/null +++ b/4AA-large/train/DFIS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:920918d6c96340e29ea2281d47b0a9aa6945bfac9884b61d0f578204ead8dbec +size 109101333 diff --git a/4AA-large/train/DFIS-traj-state0.pdb b/4AA-large/train/DFIS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..33e84dfe62d5c11bdf3c865c41d1bdb9f8aa9f2f --- /dev/null +++ b/4AA-large/train/DFIS-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.642 1.453 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.496 1.309 0.838 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 23 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 24 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 25 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 26 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 27 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 28 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 29 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 30 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 31 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 32 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 33 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 40 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 41 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 42 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 43 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 44 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 45 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 46 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 47 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 48 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 49 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 50 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 51 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 52 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 62 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 63 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT SER A 4 15.666 9.050 0.042 1.00 0.00 O +TER 66 SER A 4 +END diff --git a/4AA-large/train/DFLA-traj-arrays.npz b/4AA-large/train/DFLA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4f14140371fc460760ea116dcd94011983436e5a --- /dev/null +++ b/4AA-large/train/DFLA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d1e669fad18d1960f8267576a5f808534b5427f57e03538f9e021f1179221c27 +size 107431378 diff --git a/4AA-large/train/DFLA-traj-state0.pdb b/4AA-large/train/DFLA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2af40a3b31e23b012d80fcba5c08f68cecaf9f75 --- /dev/null +++ b/4AA-large/train/DFLA-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.496 1.307 0.838 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 23 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 24 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 25 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 26 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 27 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 28 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 29 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 30 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 31 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 32 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 33 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 45 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 46 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 47 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 48 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 49 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 50 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 51 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 52 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 61 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ALA A 4 15.666 9.037 0.012 1.00 0.00 O +TER 65 ALA A 4 +END diff --git a/4AA-large/train/DFYF-traj-arrays.npz b/4AA-large/train/DFYF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d8243526a840802ec8d37e600056a72051779a12 --- /dev/null +++ b/4AA-large/train/DFYF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:566af62b2353088077b2f7574b51ab880bee57ad0b1193e9c2bc869c4cffacfc +size 127337083 diff --git a/4AA-large/train/DFYF-traj-state0.pdb b/4AA-large/train/DFYF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f9e547e605b414dabb8327595497ae50a8099d80 --- /dev/null +++ b/4AA-large/train/DFYF-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.643 1.446 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.312 0.839 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 23 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 24 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 25 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 26 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 27 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 28 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 29 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 30 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 31 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 32 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 33 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 43 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 44 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 45 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 46 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 47 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 48 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 49 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 50 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 51 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 52 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 53 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 54 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 64 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 65 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 66 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 67 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 68 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 69 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 70 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 71 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 72 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 73 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 74 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT PHE A 4 15.663 9.063 0.033 1.00 0.00 O +TER 77 PHE A 4 +END diff --git a/4AA-large/train/DGAF-traj-arrays.npz b/4AA-large/train/DGAF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0eab2b20fb5b65a5ad9435d12c24df1392639e79 --- /dev/null +++ b/4AA-large/train/DGAF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba13ae8ea6e852dc62d6e3a53de10620a440c05b62e6ab6d4447499b01f7da13 +size 87387730 diff --git a/4AA-large/train/DGAF-traj-state0.pdb b/4AA-large/train/DGAF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e982cb38f1d3e7ced23d7025be3873c87a6eec98 --- /dev/null +++ b/4AA-large/train/DGAF-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.644 1.444 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.314 0.839 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 20 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 21 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 22 N ALA A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 23 H ALA A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 24 CA ALA A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 25 HA ALA A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 26 CB ALA A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 30 C ALA A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 31 O ALA A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 32 N PHE A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 33 H PHE A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 34 CA PHE A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 35 HA PHE A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 36 CB PHE A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 37 HB2 PHE A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 38 HB3 PHE A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 39 CG PHE A 4 15.848 7.015 -1.321 1.00 0.00 C +ATOM 40 CD1 PHE A 4 16.472 6.394 -2.410 1.00 0.00 C +ATOM 41 HD1 PHE A 4 15.869 5.934 -3.193 1.00 0.00 H +ATOM 42 CE1 PHE A 4 17.869 6.363 -2.492 1.00 0.00 C +ATOM 43 HE1 PHE A 4 18.355 5.880 -3.340 1.00 0.00 H +ATOM 44 CZ PHE A 4 18.643 6.954 -1.486 1.00 0.00 C +ATOM 45 HZ PHE A 4 19.731 6.930 -1.550 1.00 0.00 H +ATOM 46 CE2 PHE A 4 18.019 7.575 -0.397 1.00 0.00 C +ATOM 47 HE2 PHE A 4 18.622 8.035 0.386 1.00 0.00 H +ATOM 48 CD2 PHE A 4 16.622 7.605 -0.315 1.00 0.00 C +ATOM 49 HD2 PHE A 4 16.137 8.089 0.533 1.00 0.00 H +ATOM 50 C PHE A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 51 O PHE A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 52 OXT PHE A 4 15.596 9.158 0.079 1.00 0.00 O +TER 53 PHE A 4 +END diff --git a/4AA-large/train/DGEV-traj-arrays.npz b/4AA-large/train/DGEV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b96427262a4c684d32c8d90ba0f5153ab1fe99bc --- /dev/null +++ b/4AA-large/train/DGEV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed667edbaa8763445c9e85012393b24f19beb4e76bc9f548ae0cceaa823b3d57 +size 88982490 diff --git a/4AA-large/train/DGEV-traj-state0.pdb b/4AA-large/train/DGEV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fabbba836b5b9e8f76ec45f24d513a105b310b70 --- /dev/null +++ b/4AA-large/train/DGEV-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.648 1.445 -0.991 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.492 1.311 0.835 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 20 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 21 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 22 N GLU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 23 H GLU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 24 CA GLU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 25 HA GLU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 26 CB GLU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 27 HB2 GLU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 28 HB3 GLU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 29 CG GLU A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 30 HG2 GLU A 3 11.479 8.736 1.186 1.00 0.00 H +ATOM 31 HG3 GLU A 3 10.090 9.404 0.296 1.00 0.00 H +ATOM 32 CD GLU A 3 9.994 9.673 2.429 1.00 0.00 C +ATOM 33 OE1 GLU A 3 10.716 9.556 3.454 1.00 0.00 O +ATOM 34 OE2 GLU A 3 8.967 10.397 2.334 1.00 0.00 O +ATOM 35 C GLU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 36 O GLU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 37 N VAL A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 38 H VAL A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 39 CA VAL A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 40 HA VAL A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 41 CB VAL A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 42 HB VAL A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 43 CG1 VAL A 4 13.845 7.754 -2.490 1.00 0.00 C +ATOM 44 HG11 VAL A 4 14.181 8.791 -2.481 1.00 0.00 H +ATOM 45 HG12 VAL A 4 14.243 7.250 -3.371 1.00 0.00 H +ATOM 46 HG13 VAL A 4 12.756 7.725 -2.517 1.00 0.00 H +ATOM 47 CG2 VAL A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 48 HG21 VAL A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 49 HG22 VAL A 4 16.264 6.585 -2.075 1.00 0.00 H +ATOM 50 HG23 VAL A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 51 C VAL A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 52 O VAL A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 53 OXT VAL A 4 15.602 9.149 0.049 1.00 0.00 O +TER 54 VAL A 4 +END diff --git a/4AA-large/train/DGGS-traj-arrays.npz b/4AA-large/train/DGGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..40ddd89d04d8f4c794224407b5d361ec0e01612e --- /dev/null +++ b/4AA-large/train/DGGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cef2fe694f71124bc063d5f321f0fd8c79409318522cf77a2fe451a71ce2b8db +size 67423098 diff --git a/4AA-large/train/DGGS-traj-state0.pdb b/4AA-large/train/DGGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..96348c607ef65975428bfc64a14c7e4eaf085c2a --- /dev/null +++ b/4AA-large/train/DGGS-traj-state0.pdb @@ -0,0 +1,43 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.494 1.314 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.646 1.446 -0.990 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 20 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 21 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 22 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 23 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 24 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 27 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 28 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 29 N SER A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 30 H SER A 4 11.871 8.599 0.000 1.00 0.00 H +ATOM 31 CA SER A 4 13.796 7.708 0.000 1.00 0.00 C +ATOM 32 HA SER A 4 14.160 7.194 0.890 1.00 0.00 H +ATOM 33 CB SER A 4 14.345 6.996 -1.232 1.00 0.00 C +ATOM 34 HB2 SER A 4 13.997 5.964 -1.241 1.00 0.00 H +ATOM 35 HB3 SER A 4 13.997 7.505 -2.131 1.00 0.00 H +ATOM 36 OG SER A 4 15.774 7.017 -1.197 1.00 0.00 O +ATOM 37 HG SER A 4 16.120 6.569 -1.973 1.00 0.00 H +ATOM 38 C SER A 4 14.344 9.128 0.000 1.00 0.00 C +ATOM 39 O SER A 4 13.581 10.091 0.000 1.00 0.00 O +ATOM 40 OXT SER A 4 15.631 9.076 0.052 1.00 0.00 O +TER 41 SER A 4 +END diff --git a/4AA-large/train/DGSD-traj-arrays.npz b/4AA-large/train/DGSD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3081f46b604af4e83a2d08b552ea4966a145e7d0 --- /dev/null +++ b/4AA-large/train/DGSD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fe7b44582c03e5027a407eee0a5c630edeb88194dfd73e22fbea595b2f5cfeb6 +size 75726109 diff --git a/4AA-large/train/DGSD-traj-state0.pdb b/4AA-large/train/DGSD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..07c8f03e21c731f422547a37a3645d325df9e365 --- /dev/null +++ b/4AA-large/train/DGSD-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.495 1.308 0.837 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.649 1.444 -0.991 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 20 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 21 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 22 N SER A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 23 H SER A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 24 CA SER A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 25 HA SER A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 26 CB SER A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 27 HB2 SER A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 28 HB3 SER A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 29 OG SER A 3 10.361 8.797 1.197 1.00 0.00 O +ATOM 30 HG SER A 3 10.108 9.303 1.973 1.00 0.00 H +ATOM 31 C SER A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 32 O SER A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 33 N ASP A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 34 H ASP A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 35 CA ASP A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 36 HA ASP A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 37 CB ASP A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 38 HB2 ASP A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 39 HB3 ASP A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 40 CG ASP A 4 15.867 7.088 -1.195 1.00 0.00 C +ATOM 41 OD1 ASP A 4 16.455 6.133 -0.620 1.00 0.00 O +ATOM 42 OD2 ASP A 4 16.431 8.074 -1.741 1.00 0.00 O +ATOM 43 C ASP A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 44 O ASP A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 45 OXT ASP A 4 15.599 9.156 0.094 1.00 0.00 O +TER 46 ASP A 4 +END diff --git a/4AA-large/train/DICS-traj-arrays.npz b/4AA-large/train/DICS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8858d014fe1373791727d14b50faf3c1eda78b90 --- /dev/null +++ b/4AA-large/train/DICS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:92a80d917873d0d328e8f41f74b20d758ff58db872a4f13d0d60e35ad7836bfb +size 94085795 diff --git a/4AA-large/train/DICS-traj-state0.pdb b/4AA-large/train/DICS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ad29f350b386de405de7aef6e5be326ed60b02ff --- /dev/null +++ b/4AA-large/train/DICS-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.638 1.445 -0.985 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.493 1.306 0.836 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 20 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 21 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 22 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 23 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 24 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 25 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 26 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 27 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 28 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 29 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 30 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 31 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 32 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 42 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 43 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 53 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 54 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT SER A 4 15.666 9.048 0.044 1.00 0.00 O +TER 57 SER A 4 +END diff --git a/4AA-large/train/DIHD-traj-arrays.npz b/4AA-large/train/DIHD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c21948d9de69ea681ab51a69cf92606402bd1d79 --- /dev/null +++ b/4AA-large/train/DIHD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2d8503e5c2f3d0a013cd01e052a95d01690f541f187ac2f50edc752a0737dbef +size 105709871 diff --git a/4AA-large/train/DIHD-traj-state0.pdb b/4AA-large/train/DIHD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cb77b49fed703b6e8dff3aada7a6b8616e4bd607 --- /dev/null +++ b/4AA-large/train/DIHD-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.502 1.304 0.844 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.633 1.456 -0.982 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 20 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 21 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 22 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 23 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 24 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 25 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 26 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 27 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 28 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 29 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 30 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 31 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 32 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 42 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 43 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 44 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 45 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 46 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 47 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 48 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 49 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 59 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 60 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 61 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ASP A 4 15.665 9.062 0.061 1.00 0.00 O +TER 64 ASP A 4 +END diff --git a/4AA-large/train/DIQP-traj-arrays.npz b/4AA-large/train/DIQP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6fbf3d1507209ae8d6b152a72cb3c3df7cb7938d --- /dev/null +++ b/4AA-large/train/DIQP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0ffb6d439ada45db8c41c7e8ca0e01c21322e775a5bbdddc4ee955c8f0cb5039 +size 109006042 diff --git a/4AA-large/train/DIQP-traj-state0.pdb b/4AA-large/train/DIQP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aa78f683a53b0dd411e78d6c9f648701fecaf54d --- /dev/null +++ b/4AA-large/train/DIQP-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.499 1.308 0.842 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.634 1.445 -0.981 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 20 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 21 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 22 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 23 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 24 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 25 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 26 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 27 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 28 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 29 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 30 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 31 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 32 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 45 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 46 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 47 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 48 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 49 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 53 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 54 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 55 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 56 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 57 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 58 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 59 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 60 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 61 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 62 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 63 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 64 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 65 OXT PRO A 4 15.666 7.080 1.226 1.00 0.00 O +TER 66 PRO A 4 +END diff --git a/4AA-large/train/DIYA-traj-arrays.npz b/4AA-large/train/DIYA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..af78e4f337b4d67ba41ccc3acba70995f2b76362 --- /dev/null +++ b/4AA-large/train/DIYA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:73b653a5beea113acb1604e11e6aedf6493cb140b520830bf6697fa2b3969baf +size 108994115 diff --git a/4AA-large/train/DIYA-traj-state0.pdb b/4AA-large/train/DIYA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..700ec6c04d6eec26bfc8156ec34549aff7dbc7de --- /dev/null +++ b/4AA-large/train/DIYA-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.497 1.307 0.840 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.633 1.446 -0.980 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 20 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 21 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 22 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 23 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 24 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 25 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 26 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 27 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 28 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 29 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 30 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 31 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 32 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 42 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 43 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 44 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 45 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 46 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 47 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 48 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 49 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 50 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 51 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 52 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 53 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 62 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ALA A 4 15.666 9.032 -0.022 1.00 0.00 O +TER 66 ALA A 4 +END diff --git a/4AA-large/train/DKCL-traj-arrays.npz b/4AA-large/train/DKCL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a6aaec0e3a6d3828f3988fbc1ffb61f6b165d799 --- /dev/null +++ b/4AA-large/train/DKCL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a9b686327b906841f77a176696b92cb3ba4d8c4bf8fe4cf49556a9fa60e980fe +size 112440484 diff --git a/4AA-large/train/DKCL-traj-state0.pdb b/4AA-large/train/DKCL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..81511d43745a2342ecc0dc295cffd82083cbd54c --- /dev/null +++ b/4AA-large/train/DKCL-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.634 1.443 -0.981 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.322 0.841 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 29 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 30 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 31 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 32 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 33 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 34 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 35 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 45 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 46 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 58 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 59 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 60 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 61 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 64 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT LEU A 4 15.666 9.062 0.051 1.00 0.00 O +TER 68 LEU A 4 +END diff --git a/4AA-large/train/DKES-traj-arrays.npz b/4AA-large/train/DKES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a8354d59ec44ea452ff7a9267cc61b9b3956436f --- /dev/null +++ b/4AA-large/train/DKES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b2efd66985855990e477e5806cb956e49930f15aade248bd9655ec272bd913fb +size 105732043 diff --git a/4AA-large/train/DKES-traj-state0.pdb b/4AA-large/train/DKES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4802d24dfcb54aefd242e3c8a8933278a9172a79 --- /dev/null +++ b/4AA-large/train/DKES-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.504 1.314 0.850 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.633 1.449 -0.982 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 29 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 30 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 31 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 32 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 33 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 34 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 35 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 45 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 46 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 47 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 48 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 49 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 50 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 60 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 61 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT SER A 4 15.666 9.049 0.037 1.00 0.00 O +TER 64 SER A 4 +END diff --git a/4AA-large/train/DKGH-traj-arrays.npz b/4AA-large/train/DKGH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1b46b8f470a5638d19238fa5be54055019239ca1 --- /dev/null +++ b/4AA-large/train/DKGH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4561e18b5c7ae503479077ffa74e96d082345ec1f98e00e098a6cba05af7f0cd +size 102476102 diff --git a/4AA-large/train/DKGH-traj-state0.pdb b/4AA-large/train/DKGH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..169dde23289c8bbde15368d66b1b514fcd8f1c1e --- /dev/null +++ b/4AA-large/train/DKGH-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.496 1.312 0.839 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.643 1.448 -0.987 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 29 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 30 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 31 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 32 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 33 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 34 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 35 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 42 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 43 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 44 N HIS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 45 H HIS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 46 CA HIS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 47 HA HIS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 48 CB HIS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 49 HB2 HIS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 50 HB3 HIS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 51 CG HIS A 4 15.889 6.844 -1.321 1.00 0.00 C +ATOM 52 ND1 HIS A 4 16.536 6.223 -2.383 1.00 0.00 N +ATOM 53 CE1 HIS A 4 17.837 6.323 -2.183 1.00 0.00 C +ATOM 54 HE1 HIS A 4 18.534 5.898 -2.905 1.00 0.00 H +ATOM 55 NE2 HIS A 4 18.047 6.968 -1.062 1.00 0.00 N +ATOM 56 HE2 HIS A 4 18.957 7.179 -0.677 1.00 0.00 H +ATOM 57 CD2 HIS A 4 16.861 7.311 -0.492 1.00 0.00 C +ATOM 58 HD2 HIS A 4 16.847 7.856 0.451 1.00 0.00 H +ATOM 59 C HIS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 60 O HIS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 61 OXT HIS A 4 15.690 8.990 0.086 1.00 0.00 O +TER 62 HIS A 4 +END diff --git a/4AA-large/train/DKHA-traj-arrays.npz b/4AA-large/train/DKHA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..334b4bf07ad082f855644793127689ce64612e04 --- /dev/null +++ b/4AA-large/train/DKHA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:73937aa8a8de5ba78ab08324d077c077ac6d28d85aaad9a9c0274f0b9929f2f8 +size 107399266 diff --git a/4AA-large/train/DKHA-traj-state0.pdb b/4AA-large/train/DKHA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4fa85c48cfca9b6db2400a34f7535ac2a46c83f4 --- /dev/null +++ b/4AA-large/train/DKHA-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.491 1.313 0.834 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.642 1.446 -0.987 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 29 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 30 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 31 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 32 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 33 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 34 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 35 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 45 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 46 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 47 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 48 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 49 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 50 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 51 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 52 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 61 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ALA A 4 15.666 9.037 -0.015 1.00 0.00 O +TER 65 ALA A 4 +END diff --git a/4AA-large/train/DKHD-traj-arrays.npz b/4AA-large/train/DKHD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5d2f38500bd0f4e7f85a45611f4be524ba61454f --- /dev/null +++ b/4AA-large/train/DKHD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8191ed910f9eb1177cd90b0ae452971cb62dc92c8e97301f6c3a2d6a99ffceff +size 110719858 diff --git a/4AA-large/train/DKHD-traj-state0.pdb b/4AA-large/train/DKHD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ed493058894d6a6a98f00a4bb221cffe66e6faca --- /dev/null +++ b/4AA-large/train/DKHD-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.633 1.444 -0.981 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.498 1.313 0.842 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 29 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 30 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 31 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 32 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 33 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 34 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 35 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 45 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 46 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 47 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 48 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 49 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 50 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 51 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 52 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 62 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 63 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 64 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT ASP A 4 15.665 9.062 0.062 1.00 0.00 O +TER 67 ASP A 4 +END diff --git a/4AA-large/train/DKNS-traj-arrays.npz b/4AA-large/train/DKNS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a526455f651a46d97ec3bb75a48f0db8c5881555 --- /dev/null +++ b/4AA-large/train/DKNS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e34b29ee52851d6eea6212b94b7f5e151e066234722f20817293f6d55962455e +size 104098749 diff --git a/4AA-large/train/DKNS-traj-state0.pdb b/4AA-large/train/DKNS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..12958551824acf7378e21aaaf660cb57365fe565 --- /dev/null +++ b/4AA-large/train/DKNS-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.497 1.305 0.840 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.633 1.453 -0.980 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 29 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 30 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 31 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 32 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 33 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 34 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 35 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 45 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 46 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 47 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 48 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 49 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 59 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 60 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT SER A 4 15.666 9.052 0.037 1.00 0.00 O +TER 63 SER A 4 +END diff --git a/4AA-large/train/DKSW-traj-arrays.npz b/4AA-large/train/DKSW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0466668ee6dbab97ff0981c06aa907bcad53ccfa --- /dev/null +++ b/4AA-large/train/DKSW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:21ac5bb4fe70511a54539fe82c41dbb9c312bdaa9abc4332d972ef216495fa6d +size 120727896 diff --git a/4AA-large/train/DKSW-traj-state0.pdb b/4AA-large/train/DKSW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9fb85ac563349f53bca37d081945d88913f00e63 --- /dev/null +++ b/4AA-large/train/DKSW-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.645 1.446 -0.989 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.494 1.310 0.837 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 29 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 30 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 31 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 32 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 33 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 34 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 35 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 45 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 46 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 56 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 57 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 58 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 59 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 60 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 61 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 62 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 63 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 64 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 65 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 66 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 67 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 68 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 69 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 70 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT TRP A 4 15.656 9.065 0.036 1.00 0.00 O +TER 73 TRP A 4 +END diff --git a/4AA-large/train/DKTE-traj-arrays.npz b/4AA-large/train/DKTE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7267350e8c90190b2e129b4a0b9bda38869cebaf --- /dev/null +++ b/4AA-large/train/DKTE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e24c7957403a16101b70059c65a5927aac6485987959353c4e0fea76b3acb3a +size 110795676 diff --git a/4AA-large/train/DKTE-traj-state0.pdb b/4AA-large/train/DKTE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4f43a71b27db1b67393c8d9de3227be5f8053593 --- /dev/null +++ b/4AA-large/train/DKTE-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.642 1.444 -0.987 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.493 1.312 0.837 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 29 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 30 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 31 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 32 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 33 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 34 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 35 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 44 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 45 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 46 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 47 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 48 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 49 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 61 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 62 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 63 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 64 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT GLU A 4 15.665 9.050 0.066 1.00 0.00 O +TER 67 GLU A 4 +END diff --git a/4AA-large/train/DKTF-traj-arrays.npz b/4AA-large/train/DKTF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6948ac84418b483e4ab286317b6f62e8b5b6af77 --- /dev/null +++ b/4AA-large/train/DKTF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5892732361665dc83480a1710b325515841ea635bdafa7221890c8f40187ecc6 +size 119100576 diff --git a/4AA-large/train/DKTF-traj-state0.pdb b/4AA-large/train/DKTF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5dd3492cf8c8aa212a5a566bfd86af987681428e --- /dev/null +++ b/4AA-large/train/DKTF-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.495 1.312 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.642 1.446 -0.987 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 29 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 30 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 31 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 32 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 33 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 34 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 35 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 44 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 45 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 46 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 47 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 48 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 49 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 59 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 60 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 61 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 62 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 63 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 64 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 65 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 66 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 67 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 68 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 69 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT PHE A 4 15.661 9.061 0.079 1.00 0.00 O +TER 72 PHE A 4 +END diff --git a/4AA-large/train/DKTY-traj-arrays.npz b/4AA-large/train/DKTY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9f4885adaa94a747fc4192d1bba5250a4998ae1e --- /dev/null +++ b/4AA-large/train/DKTY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:66d8206c60d4be71b1590e2df3c7077b0d1eff7a049c79fd47293334932f1946 +size 120754573 diff --git a/4AA-large/train/DKTY-traj-state0.pdb b/4AA-large/train/DKTY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b4b0fdac0928473b1cb811833be9514d7e752065 --- /dev/null +++ b/4AA-large/train/DKTY-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.509 1.311 0.852 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.625 1.449 -0.975 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 29 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 30 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 31 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 32 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 33 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 34 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 35 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 44 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 45 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 46 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 47 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 48 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 49 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 59 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 60 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 61 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 62 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 63 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 64 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 65 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 66 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 67 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 68 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 69 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 70 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT TYR A 4 15.661 9.064 0.074 1.00 0.00 O +TER 73 TYR A 4 +END diff --git a/4AA-large/train/DKVS-traj-arrays.npz b/4AA-large/train/DKVS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9e4610392ddb037de1d4fb5370b0db9677e2eb25 --- /dev/null +++ b/4AA-large/train/DKVS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a6bfd478547ad08b2cd7097a057de36212eb8cdc51db918af0a7d5c283b6de4e +size 107452096 diff --git a/4AA-large/train/DKVS-traj-state0.pdb b/4AA-large/train/DKVS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e80f464cbf7a8b4edb4c6ae091f0cae79bad1348 --- /dev/null +++ b/4AA-large/train/DKVS-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.644 1.450 -0.989 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.500 1.310 0.844 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 29 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 30 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 31 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 32 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 33 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 34 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 35 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 44 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 45 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 46 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 47 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 50 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 61 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 62 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT SER A 4 15.666 9.048 0.045 1.00 0.00 O +TER 65 SER A 4 +END diff --git a/4AA-large/train/DLCF-traj-arrays.npz b/4AA-large/train/DLCF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5ac3d861f0a7734eb2613775d6bb2620283059b0 --- /dev/null +++ b/4AA-large/train/DLCF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dd5d156b77587a351fc5bca455c5b9038d198254d5b26d06650661f53cd93ea5 +size 109062502 diff --git a/4AA-large/train/DLCF-traj-state0.pdb b/4AA-large/train/DLCF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..007dff43df0d94a1b405ff37c0c629eda2402ecf --- /dev/null +++ b/4AA-large/train/DLCF-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.639 1.449 -0.986 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.496 1.308 0.839 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 25 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 26 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 27 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 28 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 31 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 42 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 43 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 53 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 54 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 55 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 56 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 57 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 58 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 59 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 60 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 61 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 62 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 63 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT PHE A 4 15.661 9.063 0.072 1.00 0.00 O +TER 66 PHE A 4 +END diff --git a/4AA-large/train/DLDL-traj-arrays.npz b/4AA-large/train/DLDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ff7d6ccc5ccc6e5d858c534f08d9f21f78f0e325 --- /dev/null +++ b/4AA-large/train/DLDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:639c39073ef089c3e0b790829cfef9492673bbd6e9acba4177beb6635557bf56 +size 109045682 diff --git a/4AA-large/train/DLDL-traj-state0.pdb b/4AA-large/train/DLDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..368aca6a6d5fe0edf176c366ff16b16809fa769a --- /dev/null +++ b/4AA-large/train/DLDL-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.639 1.444 -0.985 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.497 1.315 0.842 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 25 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 26 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 27 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 28 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 31 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 42 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 43 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 44 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 56 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 57 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 58 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 59 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 62 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT LEU A 4 15.667 9.066 0.039 1.00 0.00 O +TER 66 LEU A 4 +END diff --git a/4AA-large/train/DLGH-traj-arrays.npz b/4AA-large/train/DLGH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3bbdee261974bdd4126bad6bdfac5c14cd716877 --- /dev/null +++ b/4AA-large/train/DLGH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f005ff9259f135bcc83d938ac6d2da0d4f719a12984f46df0a4f4481d9c4502f +size 97445095 diff --git a/4AA-large/train/DLGH-traj-state0.pdb b/4AA-large/train/DLGH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2037478dd3161b1a81583e7b6ee40623eed302d5 --- /dev/null +++ b/4AA-large/train/DLGH-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.641 1.446 -0.986 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.311 0.838 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 25 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 26 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 27 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 28 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 31 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 39 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 40 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 41 N HIS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 42 H HIS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 43 CA HIS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 44 HA HIS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 45 CB HIS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 46 HB2 HIS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 47 HB3 HIS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 48 CG HIS A 4 15.889 6.844 -1.321 1.00 0.00 C +ATOM 49 ND1 HIS A 4 16.536 6.223 -2.383 1.00 0.00 N +ATOM 50 CE1 HIS A 4 17.837 6.323 -2.183 1.00 0.00 C +ATOM 51 HE1 HIS A 4 18.534 5.898 -2.905 1.00 0.00 H +ATOM 52 NE2 HIS A 4 18.047 6.968 -1.062 1.00 0.00 N +ATOM 53 HE2 HIS A 4 18.957 7.179 -0.677 1.00 0.00 H +ATOM 54 CD2 HIS A 4 16.861 7.311 -0.492 1.00 0.00 C +ATOM 55 HD2 HIS A 4 16.847 7.856 0.451 1.00 0.00 H +ATOM 56 C HIS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 57 O HIS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 58 OXT HIS A 4 15.690 8.990 0.086 1.00 0.00 O +TER 59 HIS A 4 +END diff --git a/4AA-large/train/DLLV-traj-arrays.npz b/4AA-large/train/DLLV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fa54b2e8b2e418d96b55b139fc695ff59c7052a9 --- /dev/null +++ b/4AA-large/train/DLLV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:38fd10ff0c82e80824ba24c65f52c47fab58ca5315418b907f1a17895a6187b7 +size 115718521 diff --git a/4AA-large/train/DLLV-traj-state0.pdb b/4AA-large/train/DLLV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b83b22f08e9365dddae6e1289d62b2cb133e87d1 --- /dev/null +++ b/4AA-large/train/DLLV-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.642 1.448 -0.987 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.308 0.837 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 25 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 26 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 27 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 28 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 31 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 60 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 61 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 62 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 63 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 66 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 67 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT VAL A 4 15.666 9.054 0.054 1.00 0.00 O +TER 70 VAL A 4 +END diff --git a/4AA-large/train/DLRA-traj-arrays.npz b/4AA-large/train/DLRA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a6cc06ae6c51790a203f9b8368c55eea5270582d --- /dev/null +++ b/4AA-large/train/DLRA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8edb772bdd5ed911236b0e57bb68b7a0743cd4e8a0c666dff53e1049e5961e29 +size 113959038 diff --git a/4AA-large/train/DLRA-traj-state0.pdb b/4AA-large/train/DLRA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a5f76c5be3004543bbe82b0545d14ec74f5ea0f7 --- /dev/null +++ b/4AA-large/train/DLRA-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.496 1.311 0.839 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.640 1.446 -0.986 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 25 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 26 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 27 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 28 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 31 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 48 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 49 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 50 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 51 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 52 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 53 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 54 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 55 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 56 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 65 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ALA A 4 15.666 9.033 -0.002 1.00 0.00 O +TER 69 ALA A 4 +END diff --git a/4AA-large/train/DLRI-traj-arrays.npz b/4AA-large/train/DLRI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7c039231ca8523016244e7eec46663fc2781eead --- /dev/null +++ b/4AA-large/train/DLRI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:898b560a62826ebacae10f0c0047f19ac0e0465e6f73cb3491f0d799cb15aa00 +size 128951958 diff --git a/4AA-large/train/DLRI-traj-state0.pdb b/4AA-large/train/DLRI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..43ea5234de80a4ce6aca84f7416e705c20b7dafa --- /dev/null +++ b/4AA-large/train/DLRI-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.502 1.304 0.843 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.638 1.443 -0.984 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 25 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 26 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 27 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 28 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 31 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 48 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 49 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 50 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 51 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 52 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 53 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 54 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 55 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 56 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 63 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 64 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 65 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 66 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 67 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 68 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 69 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 70 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 71 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 72 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 73 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 74 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 75 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT ILE A 4 15.667 9.053 0.047 1.00 0.00 O +TER 78 ILE A 4 +END diff --git a/4AA-large/train/DMCE-traj-arrays.npz b/4AA-large/train/DMCE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..769a5caa236d577bca26c3d93efd05c9a5513725 --- /dev/null +++ b/4AA-large/train/DMCE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9789d723683750e7b8099f1907acb5b9a94afe76a77900f253cc80b07da1d6f2 +size 97470405 diff --git a/4AA-large/train/DMCE-traj-state0.pdb b/4AA-large/train/DMCE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f01eeb3c2f4b09a1e408fb8909b2ac30443464b7 --- /dev/null +++ b/4AA-large/train/DMCE-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.639 1.444 -0.984 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.494 1.315 0.839 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 26 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 27 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 28 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 29 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 30 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 40 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 41 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 51 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 52 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 53 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 54 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 55 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 56 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT GLU A 4 15.666 9.052 0.060 1.00 0.00 O +TER 59 GLU A 4 +END diff --git a/4AA-large/train/DMDG-traj-arrays.npz b/4AA-large/train/DMDG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fdaa78413a7c471f2159b9b240b54a9a27fd679c --- /dev/null +++ b/4AA-large/train/DMDG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b51f7e7b44c42a2df30b8c3d0cd4699e2bfc0dafa3a1b674b0d799e547b442f0 +size 85786390 diff --git a/4AA-large/train/DMDG-traj-state0.pdb b/4AA-large/train/DMDG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..52f9909c52050ff7eab3d1f4c3dbe3c403649d36 --- /dev/null +++ b/4AA-large/train/DMDG-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.494 1.311 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.643 1.446 -0.988 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 26 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 27 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 28 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 29 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 30 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 40 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 41 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 42 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 49 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 50 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 51 OXT GLY A 4 15.647 9.046 -0.019 1.00 0.00 O +TER 52 GLY A 4 +END diff --git a/4AA-large/train/DMNT-traj-arrays.npz b/4AA-large/train/DMNT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e220785739adc54e8855b36d7356ba9d9c881116 --- /dev/null +++ b/4AA-large/train/DMNT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d3e92ab87a0a80906a9d4e8d7c054c720d96131709b838e0dcd811f7ff73a7ba +size 100774162 diff --git a/4AA-large/train/DMNT-traj-state0.pdb b/4AA-large/train/DMNT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a3f879f645636c9a2d34bfaccec4b53833b085cd --- /dev/null +++ b/4AA-large/train/DMNT-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.631 1.449 -0.980 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.500 1.304 0.842 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 26 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 27 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 28 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 29 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 30 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 40 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 41 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 42 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 43 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 44 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 52 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 53 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 54 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 55 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 56 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 57 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 58 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT THR A 4 15.667 9.044 0.024 1.00 0.00 O +TER 61 THR A 4 +END diff --git a/4AA-large/train/DNCE-traj-arrays.npz b/4AA-large/train/DNCE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..acf86f051eb2bcbe3398893b26cd79ce7d407716 --- /dev/null +++ b/4AA-large/train/DNCE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:298818131cd2abfb5a7c320201741e2e25e29b241ed968a8f8f55442d8883351 +size 92421661 diff --git a/4AA-large/train/DNCE-traj-state0.pdb b/4AA-large/train/DNCE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..017e3a3ae6bce639471e668b518d503fa3b3ec4b --- /dev/null +++ b/4AA-large/train/DNCE-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.495 1.303 0.837 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.641 1.450 -0.987 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 23 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 24 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 25 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 26 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 27 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 37 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 38 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 48 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 49 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 50 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 51 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 52 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 53 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT GLU A 4 15.666 9.052 0.060 1.00 0.00 O +TER 56 GLU A 4 +END diff --git a/4AA-large/train/DNEG-traj-arrays.npz b/4AA-large/train/DNEG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5d83bb08f2197182cee658c2462c55c81fecc5bc --- /dev/null +++ b/4AA-large/train/DNEG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aeab9e46f5cff9be671a0766c0233b7310eb72d0da0725c8d411a26495f94a6b +size 85717523 diff --git a/4AA-large/train/DNEG-traj-state0.pdb b/4AA-large/train/DNEG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..434562092454b43367330d2b7db9022ecccab12b --- /dev/null +++ b/4AA-large/train/DNEG-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.502 1.308 0.845 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.636 1.447 -0.983 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 23 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 24 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 25 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 26 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 27 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 37 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 38 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 39 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 40 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 41 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 42 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 49 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 50 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 51 OXT GLY A 4 15.647 9.043 -0.015 1.00 0.00 O +TER 52 GLY A 4 +END diff --git a/4AA-large/train/DNFL-traj-arrays.npz b/4AA-large/train/DNFL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..912baa2e0a1c056fbc74ed604512321ce98fb17e --- /dev/null +++ b/4AA-large/train/DNFL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eaefad883acca724e16ee4635d272e9dabd9195f4ded26b22787bf4d9bcc6277 +size 114008607 diff --git a/4AA-large/train/DNFL-traj-state0.pdb b/4AA-large/train/DNFL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fc36b266178c5b8a9f31caa5b13c685b453eb523 --- /dev/null +++ b/4AA-large/train/DNFL-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.635 1.452 -0.983 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.497 1.311 0.841 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 23 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 24 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 25 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 26 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 27 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 37 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 38 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 39 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 40 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 41 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 42 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 43 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 44 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 45 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 46 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 47 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 59 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 60 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 61 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 62 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 65 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT LEU A 4 15.667 9.064 0.018 1.00 0.00 O +TER 69 LEU A 4 +END diff --git a/4AA-large/train/DNID-traj-arrays.npz b/4AA-large/train/DNID-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..096cb51c37768941194df0e21e90e6b1c4aecd43 --- /dev/null +++ b/4AA-large/train/DNID-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4cecab15dab39c1c82739e504af1f4a4014cfcf2f348dfece458b31c63630373 +size 100741865 diff --git a/4AA-large/train/DNID-traj-state0.pdb b/4AA-large/train/DNID-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..518deb2875d2ed36401eba38f19812db1b5948b0 --- /dev/null +++ b/4AA-large/train/DNID-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.641 1.446 -0.987 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.496 1.311 0.839 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 23 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 24 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 25 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 26 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 27 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 34 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 35 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 36 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 37 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 38 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 39 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 40 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 41 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 42 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 43 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 44 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 45 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 46 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 56 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 57 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 58 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT ASP A 4 15.664 9.059 0.089 1.00 0.00 O +TER 61 ASP A 4 +END diff --git a/4AA-large/train/DNYL-traj-arrays.npz b/4AA-large/train/DNYL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b1aec54c2c72577032c4fe86aa0e7f6b4bb50e1c --- /dev/null +++ b/4AA-large/train/DNYL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ea59c402f5fe6f0d7526929e516982225568a0df83885057ad9bca3c3a02f4c9 +size 115658841 diff --git a/4AA-large/train/DNYL-traj-state0.pdb b/4AA-large/train/DNYL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..69b9725761526e51272549afd55e0592051ab35c --- /dev/null +++ b/4AA-large/train/DNYL-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.496 1.313 0.840 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.640 1.443 -0.985 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 23 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 24 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 25 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 26 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 27 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 37 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 38 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 39 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 40 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 41 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 42 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 43 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 44 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 45 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 46 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 47 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 48 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 60 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 61 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 62 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 63 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 66 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT LEU A 4 15.668 9.061 0.013 1.00 0.00 O +TER 70 LEU A 4 +END diff --git a/4AA-large/train/DPSH-traj-arrays.npz b/4AA-large/train/DPSH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..408c2c3801ac9a0669ecc2f02d7a21f7ae15b6b9 --- /dev/null +++ b/4AA-large/train/DPSH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c087230f55a6737179e4904a4bddc3c092289c8c671cd3c297624a32b51c7848 +size 95765418 diff --git a/4AA-large/train/DPSH-traj-state0.pdb b/4AA-large/train/DPSH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..afc600068717fce07247d952385c4869605919fa --- /dev/null +++ b/4AA-large/train/DPSH-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.630 1.447 -0.978 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.504 1.312 0.848 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 17 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 18 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 19 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 20 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 21 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 22 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 23 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 24 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 25 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 26 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 27 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 28 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 29 N SER A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 30 H SER A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 31 CA SER A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 32 HA SER A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 33 CB SER A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 34 HB2 SER A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 35 HB3 SER A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 36 OG SER A 3 10.484 0.492 3.762 1.00 0.00 O +ATOM 37 HG SER A 3 10.279 -0.445 3.813 1.00 0.00 H +ATOM 38 C SER A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 39 O SER A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 40 N HIS A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 41 H HIS A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 42 CA HIS A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 43 HA HIS A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 44 CB HIS A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 45 HB2 HIS A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 46 HB3 HIS A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 47 CG HIS A 4 15.802 3.853 3.553 1.00 0.00 C +ATOM 48 ND1 HIS A 4 16.397 5.109 3.565 1.00 0.00 N +ATOM 49 CE1 HIS A 4 17.706 4.940 3.602 1.00 0.00 C +ATOM 50 HE1 HIS A 4 18.367 5.806 3.617 1.00 0.00 H +ATOM 51 NE2 HIS A 4 17.970 3.657 3.615 1.00 0.00 N +ATOM 52 HE2 HIS A 4 18.897 3.256 3.642 1.00 0.00 H +ATOM 53 CD2 HIS A 4 16.812 2.944 3.586 1.00 0.00 C +ATOM 54 HD2 HIS A 4 16.843 1.854 3.591 1.00 0.00 H +ATOM 55 C HIS A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 56 O HIS A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 57 OXT HIS A 4 15.654 1.565 4.719 1.00 0.00 O +TER 58 HIS A 4 +END diff --git a/4AA-large/train/DPYT-traj-arrays.npz b/4AA-large/train/DPYT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5eb85c1db36c59e14adb18fbc0ddc2a5c3819ee1 --- /dev/null +++ b/4AA-large/train/DPYT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:65489f6b7a2c82357725406fe6e580cec8eb90719052a8ddd87d274d314dc815 +size 107460813 diff --git a/4AA-large/train/DPYT-traj-state0.pdb b/4AA-large/train/DPYT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f5a235d099f71c0a1d98d2a6199ae59b4d4984bc --- /dev/null +++ b/4AA-large/train/DPYT-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.651 1.437 -0.993 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.492 1.311 0.835 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 17 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 18 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 19 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 20 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 21 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 22 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 23 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 24 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 25 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 26 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 27 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 28 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 29 N TYR A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 30 H TYR A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 31 CA TYR A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 32 HA TYR A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 33 CB TYR A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 34 HB2 TYR A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 35 HB3 TYR A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 36 CG TYR A 3 10.520 0.460 3.826 1.00 0.00 C +ATOM 37 CD1 TYR A 3 10.370 -0.902 4.110 1.00 0.00 C +ATOM 38 HD1 TYR A 3 9.757 -1.530 3.463 1.00 0.00 H +ATOM 39 CE1 TYR A 3 11.006 -1.459 5.226 1.00 0.00 C +ATOM 40 HE1 TYR A 3 10.889 -2.520 5.448 1.00 0.00 H +ATOM 41 CZ TYR A 3 11.794 -0.653 6.057 1.00 0.00 C +ATOM 42 OH TYR A 3 12.412 -1.193 7.141 1.00 0.00 O +ATOM 43 HH TYR A 3 12.241 -2.133 7.241 1.00 0.00 H +ATOM 44 CE2 TYR A 3 11.944 0.710 5.773 1.00 0.00 C +ATOM 45 HE2 TYR A 3 12.557 1.337 6.420 1.00 0.00 H +ATOM 46 CD2 TYR A 3 11.307 1.266 4.657 1.00 0.00 C +ATOM 47 HD2 TYR A 3 11.424 2.327 4.435 1.00 0.00 H +ATOM 48 C TYR A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 49 O TYR A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 50 N THR A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 51 H THR A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 52 CA THR A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 53 HA THR A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 54 CB THR A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 55 HB THR A 4 15.392 3.700 3.543 1.00 0.00 H +ATOM 56 CG2 THR A 4 13.815 4.382 2.250 1.00 0.00 C +ATOM 57 HG21 THR A 4 12.726 4.361 2.219 1.00 0.00 H +ATOM 58 HG22 THR A 4 14.159 5.417 2.255 1.00 0.00 H +ATOM 59 HG23 THR A 4 14.213 3.872 1.373 1.00 0.00 H +ATOM 60 OG1 THR A 4 13.781 4.348 4.663 1.00 0.00 O +ATOM 61 HG1 THR A 4 14.083 5.259 4.668 1.00 0.00 H +ATOM 62 C THR A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 63 O THR A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 64 OXT THR A 4 15.656 1.649 4.743 1.00 0.00 O +TER 65 THR A 4 +END diff --git a/4AA-large/train/DQDD-traj-arrays.npz b/4AA-large/train/DQDD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5f2735eb14f8b3204b5958c022c0c0a4e4e70ccf --- /dev/null +++ b/4AA-large/train/DQDD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ec453fda6a224d4f6238fdb8dc1c5fc773d9ff76eae8cd4ee7ab3e583b80b545 +size 94081650 diff --git a/4AA-large/train/DQDD-traj-state0.pdb b/4AA-large/train/DQDD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3cbd1640d4c5474233816e5c8fdc5f253e7e0190 --- /dev/null +++ b/4AA-large/train/DQDD-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.495 1.309 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.641 1.446 -0.987 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 26 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 27 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 28 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 29 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 30 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 40 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 41 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 42 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 52 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 53 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 54 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT ASP A 4 15.664 9.063 0.080 1.00 0.00 O +TER 57 ASP A 4 +END diff --git a/4AA-large/train/DQVD-traj-arrays.npz b/4AA-large/train/DQVD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1e6f4d9d22b0647e37cf7507d606ae6fe07c44dd --- /dev/null +++ b/4AA-large/train/DQVD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:62f66fbea954d81ef7d0324b8ac48ecd560f78911d826dff4842158f4abcaeec +size 100775001 diff --git a/4AA-large/train/DQVD-traj-state0.pdb b/4AA-large/train/DQVD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..546b78940d439fce0536bf1fcfb8fac5896b2d2e --- /dev/null +++ b/4AA-large/train/DQVD-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.643 1.456 -0.989 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.494 1.307 0.837 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 26 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 27 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 28 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 29 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 30 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 39 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 40 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 41 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 42 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 45 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 56 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 57 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 58 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT ASP A 4 15.663 9.059 0.093 1.00 0.00 O +TER 61 ASP A 4 +END diff --git a/4AA-large/train/DRDS-traj-arrays.npz b/4AA-large/train/DRDS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ec57c181ecee6fa32bcb4b15e9bc662479984ec5 --- /dev/null +++ b/4AA-large/train/DRDS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14845ca7c51d8a3d07fe0bbf08eb4864bb51ae497ace959d85e63909bbc6d77d +size 104132367 diff --git a/4AA-large/train/DRDS-traj-state0.pdb b/4AA-large/train/DRDS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d2419890b954d43249f10de0e04a7b9e3dd51be --- /dev/null +++ b/4AA-large/train/DRDS-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.645 1.447 -0.989 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.493 1.310 0.836 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 29 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 30 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 31 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 32 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 33 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 34 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 35 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 36 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 37 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 47 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 48 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 49 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 59 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 60 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT SER A 4 15.666 9.052 0.034 1.00 0.00 O +TER 63 SER A 4 +END diff --git a/4AA-large/train/DSGS-traj-arrays.npz b/4AA-large/train/DSGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c59e107dec160571dfc5ee593c7497ce486bd397 --- /dev/null +++ b/4AA-large/train/DSGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ce2bd8a6332f572a9150d2e345e259a68164c48bf4cb0085f58464bb94ccead6 +size 74111967 diff --git a/4AA-large/train/DSGS-traj-state0.pdb b/4AA-large/train/DSGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..be2000bac0933496d87f051bd8e387ae0124b803 --- /dev/null +++ b/4AA-large/train/DSGS-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.642 1.445 -0.987 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.498 1.304 0.840 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 31 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 32 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 33 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 34 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 35 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 36 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 37 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 38 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 39 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 40 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 41 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 42 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 43 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 44 OXT SER A 4 15.694 8.977 0.052 1.00 0.00 O +TER 45 SER A 4 +END diff --git a/4AA-large/train/DSHS-traj-arrays.npz b/4AA-large/train/DSHS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5cfab5f3c3c9571601c2b3c245454278a7e14a3b --- /dev/null +++ b/4AA-large/train/DSHS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4c11b28792280a71e411cd70e4335c8646fab36957ed93b7c5befaa159de4da4 +size 90688514 diff --git a/4AA-large/train/DSHS-traj-state0.pdb b/4AA-large/train/DSHS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6cf309d8197dbf36eeca4aabdadc87c0043a8463 --- /dev/null +++ b/4AA-large/train/DSHS-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.496 1.304 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.644 1.447 -0.989 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 34 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 35 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 36 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 37 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 38 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 39 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 40 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 41 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 51 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 52 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT SER A 4 15.667 9.052 0.015 1.00 0.00 O +TER 55 SER A 4 +END diff --git a/4AA-large/train/DSLA-traj-arrays.npz b/4AA-large/train/DSLA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d9ac7375d8125a4887cc181b85fab4ede7564583 --- /dev/null +++ b/4AA-large/train/DSLA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d5cba6c132d259907821d4982d02480f870be763a0234024189e1bcca6e483d7 +size 92392588 diff --git a/4AA-large/train/DSLA-traj-state0.pdb b/4AA-large/train/DSLA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e83520f1026d3817a34f46e0bf5e01e72efc8eea --- /dev/null +++ b/4AA-large/train/DSLA-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.636 1.455 -0.984 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.493 1.312 0.837 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 34 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 35 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 36 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 37 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 38 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 39 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 40 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 41 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 42 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 43 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 52 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT ALA A 4 15.665 9.037 0.012 1.00 0.00 O +TER 56 ALA A 4 +END diff --git a/4AA-large/train/DSLM-traj-arrays.npz b/4AA-large/train/DSLM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..aaf4e94e7b6457f2604d2d7bb3bf0eb31d4496dc --- /dev/null +++ b/4AA-large/train/DSLM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3108895d100e1f553d7a44423dbc7252a995131d3469dea0248d13069018fc98 +size 104074954 diff --git a/4AA-large/train/DSLM-traj-state0.pdb b/4AA-large/train/DSLM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..77f99356d39a70d6498db0bba4f6af8c20124711 --- /dev/null +++ b/4AA-large/train/DSLM-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.493 1.308 0.836 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.637 1.454 -0.984 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 34 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 35 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 36 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 37 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 38 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 39 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 40 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 41 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 42 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 43 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 55 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 56 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 57 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 58 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 59 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 60 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT MET A 4 15.665 9.053 0.050 1.00 0.00 O +TER 63 MET A 4 +END diff --git a/4AA-large/train/DSNV-traj-arrays.npz b/4AA-large/train/DSNV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b7999c90a0133630bb40c719555da7cad585993e --- /dev/null +++ b/4AA-large/train/DSNV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8d80dedb7f47c75c2bbbf4b8b341572aeda6aa494a166c087d6bcb2f9a0f9e57 +size 94046402 diff --git a/4AA-large/train/DSNV-traj-state0.pdb b/4AA-large/train/DSNV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..575d7baa8637038d71ae2dd911dc31cb82bd661b --- /dev/null +++ b/4AA-large/train/DSNV-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.496 1.311 0.839 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.644 1.444 -0.988 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 34 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 35 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 36 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 37 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 38 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 47 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 48 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 49 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 50 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 52 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 53 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT VAL A 4 15.667 9.055 0.049 1.00 0.00 O +TER 57 VAL A 4 +END diff --git a/4AA-large/train/DSNY-traj-arrays.npz b/4AA-large/train/DSNY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c4d2e2d7cb45ad03e1fd1aca941587820c2ca62b --- /dev/null +++ b/4AA-large/train/DSNY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:966c28d454d68df6247dbf5bb475b975b9e9590dc4dbc8971375c19fb05b2ee1 +size 102360727 diff --git a/4AA-large/train/DSNY-traj-state0.pdb b/4AA-large/train/DSNY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..99aea0ae63b630e47cd41a4d2c001471be244702 --- /dev/null +++ b/4AA-large/train/DSNY-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.644 1.448 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.496 1.307 0.839 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 34 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 35 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 36 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 37 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 38 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 48 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 49 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 50 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 51 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 52 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 53 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 54 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 55 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 56 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 57 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 58 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 59 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT TYR A 4 15.661 9.070 0.060 1.00 0.00 O +TER 62 TYR A 4 +END diff --git a/4AA-large/train/DSPV-traj-arrays.npz b/4AA-large/train/DSPV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ed4be3393cbba314071d69e45932a6393fe4beba --- /dev/null +++ b/4AA-large/train/DSPV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:18884f439faf0428d5cb40b2c0dc0b02557dc84069d30ba7edce94ef8af11230 +size 94122045 diff --git a/4AA-large/train/DSPV-traj-state0.pdb b/4AA-large/train/DSPV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..987ff49314c008d1c67a242dfd98ba12dc9aa4cc --- /dev/null +++ b/4AA-large/train/DSPV-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.648 1.445 -0.991 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.492 1.305 0.834 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 28 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 29 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 30 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 31 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 32 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 33 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 34 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 35 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 36 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 37 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 38 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 39 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 40 N VAL A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 41 H VAL A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 42 CA VAL A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 43 HA VAL A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 44 CB VAL A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 45 HB VAL A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 46 CG1 VAL A 4 8.241 10.633 -1.357 1.00 0.00 C +ATOM 47 HG11 VAL A 4 8.839 11.540 -1.264 1.00 0.00 H +ATOM 48 HG12 VAL A 4 7.186 10.898 -1.415 1.00 0.00 H +ATOM 49 HG13 VAL A 4 8.409 9.996 -0.488 1.00 0.00 H +ATOM 50 CG2 VAL A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 51 HG21 VAL A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 52 HG22 VAL A 4 7.358 11.040 -3.896 1.00 0.00 H +ATOM 53 HG23 VAL A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 54 C VAL A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 55 O VAL A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 56 OXT VAL A 4 10.708 11.499 -3.527 1.00 0.00 O +TER 57 VAL A 4 +END diff --git a/4AA-large/train/DSST-traj-arrays.npz b/4AA-large/train/DSST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d77aca44b8d895d2c157671d59523cf99c3b54d1 --- /dev/null +++ b/4AA-large/train/DSST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5e7bfeeeb959b9285a8e903c01c52546ade7efc36fc58f107aa6f5c49b988f4e +size 85747801 diff --git a/4AA-large/train/DSST-traj-state0.pdb b/4AA-large/train/DSST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..24c04b24375fabd9c7eda4243625d4a44654b531 --- /dev/null +++ b/4AA-large/train/DSST-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.646 1.445 -0.989 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.309 0.838 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 34 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 35 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 36 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 37 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 38 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 39 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 40 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 41 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 42 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 43 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 44 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 45 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 46 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 47 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 48 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 49 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 50 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 51 OXT THR A 4 15.667 9.040 0.033 1.00 0.00 O +TER 52 THR A 4 +END diff --git a/4AA-large/train/DSTI-traj-arrays.npz b/4AA-large/train/DSTI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1878a82a8a5d89ac34fb68e9e75ec5ae60949ba6 --- /dev/null +++ b/4AA-large/train/DSTI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6855360bc357900b07f2fef715898be94996dfd169e741cfd9ced920b032e65a +size 99081263 diff --git a/4AA-large/train/DSTI-traj-state0.pdb b/4AA-large/train/DSTI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..553e9851ad62d4f73015e51878130c6e3e61379c --- /dev/null +++ b/4AA-large/train/DSTI-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.644 1.445 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.494 1.311 0.837 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 32 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 33 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 34 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 35 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 36 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 37 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 38 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 45 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 46 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 47 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 48 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 49 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 50 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 51 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 52 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 53 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 54 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 55 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 56 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 57 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ILE A 4 15.666 9.050 0.069 1.00 0.00 O +TER 60 ILE A 4 +END diff --git a/4AA-large/train/DSTR-traj-arrays.npz b/4AA-large/train/DSTR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6c622357412e89b8a632ee1e6965cde435e29368 --- /dev/null +++ b/4AA-large/train/DSTR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9d0af2dfbb2874515cc3d8168e06dca788d9ccd045d7392f2733ca7af95f0a9a +size 107423431 diff --git a/4AA-large/train/DSTR-traj-state0.pdb b/4AA-large/train/DSTR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..10844ba5d661d7a3f5b7c6c474d55d07cd29f536 --- /dev/null +++ b/4AA-large/train/DSTR-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.642 1.443 -0.987 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.308 0.838 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 32 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 33 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 34 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 35 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 36 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 37 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 38 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 48 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 49 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 50 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 51 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 52 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 53 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 54 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 55 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 56 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 57 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 58 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 59 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 60 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 61 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 62 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ARG A 4 15.665 9.049 0.064 1.00 0.00 O +TER 65 ARG A 4 +END diff --git a/4AA-large/train/DSVR-traj-arrays.npz b/4AA-large/train/DSVR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3c185473e7e5c1cfef3c9f8e133bdee56f818ecd --- /dev/null +++ b/4AA-large/train/DSVR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:90cbc7f1c1a5ba1dafb01ce82614fe734f65cc77cfeb8ba18bb8aa886f3972a5 +size 110743351 diff --git a/4AA-large/train/DSVR-traj-state0.pdb b/4AA-large/train/DSVR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e6a8665d529b0c12dec88e0002870ca3b7de07ae --- /dev/null +++ b/4AA-large/train/DSVR-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.645 1.454 -0.990 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.492 1.311 0.836 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 33 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 34 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 35 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 36 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 39 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 50 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 51 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 52 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 53 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 54 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 55 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 56 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 57 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 58 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 59 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 60 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 61 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 62 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 63 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 64 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT ARG A 4 15.665 9.051 0.059 1.00 0.00 O +TER 67 ARG A 4 +END diff --git a/4AA-large/train/DTFD-traj-arrays.npz b/4AA-large/train/DTFD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b70f9da81d56c567cb66bf544580649e9c004362 --- /dev/null +++ b/4AA-large/train/DTFD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bae6745673c494dd547febaebcb50dcbdf7aec11f579787b95cc470188112533 +size 102361084 diff --git a/4AA-large/train/DTFD-traj-state0.pdb b/4AA-large/train/DTFD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8c27f3fe59c3988170a798a6780fa77227cf9e7 --- /dev/null +++ b/4AA-large/train/DTFD-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.497 1.314 0.842 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.626 1.442 -0.976 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 22 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 23 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 24 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 25 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 26 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 27 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 37 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 38 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 39 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 40 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 41 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 42 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 43 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 44 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 45 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 46 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 47 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 57 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 58 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 59 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ASP A 4 15.665 9.061 0.059 1.00 0.00 O +TER 62 ASP A 4 +END diff --git a/4AA-large/train/DTIP-traj-arrays.npz b/4AA-large/train/DTIP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..14285ebf5a4eebecb5f372e8ca44b69d35f47712 --- /dev/null +++ b/4AA-large/train/DTIP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bea9435394467e3dd6c2b57316a9c5ef3d7f915336ccd4bd5b8ccf85221b66d3 +size 104035488 diff --git a/4AA-large/train/DTIP-traj-state0.pdb b/4AA-large/train/DTIP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dd5269a6959aa250aa3de285dfa04e48bca2e1d9 --- /dev/null +++ b/4AA-large/train/DTIP-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.632 1.447 -0.980 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.498 1.308 0.842 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 22 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 23 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 24 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 25 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 26 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 27 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 34 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 35 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 36 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 37 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 38 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 39 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 40 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 41 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 42 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 43 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 44 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 45 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 46 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 50 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 51 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 52 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 53 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 54 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 55 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 56 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 57 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 58 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 59 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 60 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 61 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 62 OXT PRO A 4 15.666 7.076 1.225 1.00 0.00 O +TER 63 PRO A 4 +END diff --git a/4AA-large/train/DTPE-traj-arrays.npz b/4AA-large/train/DTPE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ddc1195a78f3dd7dbc030854cdb27cb1a9cdf03b --- /dev/null +++ b/4AA-large/train/DTPE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3c97f6859c6a5f2a2cc2f8c7d792034b39eabba48ecb2353313f0913f98bd9c3 +size 97476286 diff --git a/4AA-large/train/DTPE-traj-state0.pdb b/4AA-large/train/DTPE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..42e7fddcca3ada367364d9bce4e2a865b6b45a04 --- /dev/null +++ b/4AA-large/train/DTPE-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.625 1.447 -0.975 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.507 1.299 0.847 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 22 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 23 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 24 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 25 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 26 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 27 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 31 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 32 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 33 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 34 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 35 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 36 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 37 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 38 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 39 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 40 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 41 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 42 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 43 N GLU A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 44 H GLU A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 45 CA GLU A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 46 HA GLU A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 47 CB GLU A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 48 HB2 GLU A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 49 HB3 GLU A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 50 CG GLU A 4 8.416 10.766 -3.826 1.00 0.00 C +ATOM 51 HG2 GLU A 4 9.013 11.673 -3.733 1.00 0.00 H +ATOM 52 HG3 GLU A 4 8.706 10.232 -4.730 1.00 0.00 H +ATOM 53 CD GLU A 4 6.937 11.137 -3.907 1.00 0.00 C +ATOM 54 OE1 GLU A 4 6.572 12.185 -3.310 1.00 0.00 O +ATOM 55 OE2 GLU A 4 6.185 10.370 -4.566 1.00 0.00 O +ATOM 56 C GLU A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 57 O GLU A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 58 OXT GLU A 4 10.712 11.498 -3.527 1.00 0.00 O +TER 59 GLU A 4 +END diff --git a/4AA-large/train/DTQI-traj-arrays.npz b/4AA-large/train/DTQI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..08a15a88bcf5f9c26a47a36c7e90d76c97364b9d --- /dev/null +++ b/4AA-large/train/DTQI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2256e11ed1278380db4b34016a33e450345e4b6c5442f9118a9e83795be4e8b1 +size 109041042 diff --git a/4AA-large/train/DTQI-traj-state0.pdb b/4AA-large/train/DTQI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6cab198264ce2b2cc7a9e1523f730061e698cf9e --- /dev/null +++ b/4AA-large/train/DTQI-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.492 1.307 0.835 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.635 1.446 -0.983 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 22 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 23 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 24 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 25 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 26 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 27 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 40 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 41 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 42 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 43 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 44 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 51 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 52 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 53 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 54 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 55 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 56 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 57 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 58 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 59 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 60 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 61 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 62 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 63 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ILE A 4 15.667 9.053 0.051 1.00 0.00 O +TER 66 ILE A 4 +END diff --git a/4AA-large/train/DTQT-traj-arrays.npz b/4AA-large/train/DTQT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ec39f419881d977a8fedc1f8fb9de795d563d6ac --- /dev/null +++ b/4AA-large/train/DTQT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e23578a99eb7dd1d3a8d432f28c7eed7cebeb66f84f86e033ac8f2bc4d1d93d5 +size 100708102 diff --git a/4AA-large/train/DTQT-traj-state0.pdb b/4AA-large/train/DTQT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..69619a0e921f70884894deb0ba87f0030a998aad --- /dev/null +++ b/4AA-large/train/DTQT-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.630 1.446 -0.979 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.501 1.311 0.845 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 22 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 23 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 24 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 25 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 26 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 27 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 40 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 41 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 42 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 43 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 44 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 52 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 53 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 54 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 55 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 56 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 57 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 58 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT THR A 4 15.667 9.041 0.019 1.00 0.00 O +TER 61 THR A 4 +END diff --git a/4AA-large/train/DTRG-traj-arrays.npz b/4AA-large/train/DTRG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf76e370a632a637daba2b6f616c219f7003d21c --- /dev/null +++ b/4AA-large/train/DTRG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:543b338c4f315d5ec37d200ef1965a6f071e4f3b97d6da7c45dbe9faa0156490 +size 100652759 diff --git a/4AA-large/train/DTRG-traj-state0.pdb b/4AA-large/train/DTRG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b7b4489a0070eb5f4a336e570da5cf54fcf60d98 --- /dev/null +++ b/4AA-large/train/DTRG-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.504 1.303 0.845 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.630 1.458 -0.980 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 22 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 23 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 24 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 25 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 26 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 27 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 40 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 41 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 42 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 43 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 44 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 45 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 46 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 47 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 48 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 49 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 50 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 51 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 58 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 59 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 60 OXT GLY A 4 15.647 9.042 -0.025 1.00 0.00 O +TER 61 GLY A 4 +END diff --git a/4AA-large/train/DTVP-traj-arrays.npz b/4AA-large/train/DTVP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..14a916409765f75420e7405c526fc7545ad6039c --- /dev/null +++ b/4AA-large/train/DTVP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f5b17761bde4f2ca6c8c3f4da98514ec8542ca730491e6c4b27b011d8714d990 +size 99053354 diff --git a/4AA-large/train/DTVP-traj-state0.pdb b/4AA-large/train/DTVP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..846a918d032f56b325bf0245e350023910dd514f --- /dev/null +++ b/4AA-large/train/DTVP-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.627 1.444 -0.977 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.497 1.311 0.841 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 22 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 23 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 24 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 25 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 26 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 27 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 36 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 37 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 38 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 39 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 42 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 47 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 48 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 49 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 50 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 51 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 52 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 53 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 54 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 55 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 56 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 57 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 58 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 59 OXT PRO A 4 15.666 7.077 1.226 1.00 0.00 O +TER 60 PRO A 4 +END diff --git a/4AA-large/train/DVDP-traj-arrays.npz b/4AA-large/train/DVDP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..94c7ee0cbb548d4c8c84ca0984d49af8ecf55a93 --- /dev/null +++ b/4AA-large/train/DVDP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7315afc901cb905b8df20e40726f4353c97f7ca92aaf571ce524b2e7620e7142 +size 95682275 diff --git a/4AA-large/train/DVDP-traj-state0.pdb b/4AA-large/train/DVDP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b747abc1ef30bebc8c89c081ed1d782c8f960899 --- /dev/null +++ b/4AA-large/train/DVDP-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.637 1.444 -0.983 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.497 1.310 0.840 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 22 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 23 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 24 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 25 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 28 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 39 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 40 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 41 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 45 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 46 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 47 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 48 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 49 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 50 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 51 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 52 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 53 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 54 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 55 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 56 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 57 OXT PRO A 4 15.666 7.078 1.225 1.00 0.00 O +TER 58 PRO A 4 +END diff --git a/4AA-large/train/DVDT-traj-arrays.npz b/4AA-large/train/DVDT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f50cfedcd543643b83766e8c43ca6203c36d0285 --- /dev/null +++ b/4AA-large/train/DVDT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d63dd77c0f6b20c6914849bc6e328ed8cc1abefc44c73f2bb2c0292bcf36e3a2 +size 95717610 diff --git a/4AA-large/train/DVDT-traj-state0.pdb b/4AA-large/train/DVDT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d365bfec193a94006502d1bd9bcbe10bc27b0820 --- /dev/null +++ b/4AA-large/train/DVDT-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.632 1.452 -0.980 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.497 1.310 0.840 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 22 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 23 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 24 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 25 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 28 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 39 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 40 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 41 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 49 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 50 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 51 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 52 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 53 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 54 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 55 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT THR A 4 15.667 9.044 0.020 1.00 0.00 O +TER 58 THR A 4 +END diff --git a/4AA-large/train/DVEP-traj-arrays.npz b/4AA-large/train/DVEP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..03e8693b27aab4824046c8244c533e8a776725d8 --- /dev/null +++ b/4AA-large/train/DVEP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7aae9b3c9ea5088811c49a737f7b2297f742fa6f6be09db207728b6c561aa579 +size 100665145 diff --git a/4AA-large/train/DVEP-traj-state0.pdb b/4AA-large/train/DVEP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..152286de42f0bf1ce131aa93445e4bbe81340c6b --- /dev/null +++ b/4AA-large/train/DVEP-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.497 1.310 0.841 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.637 1.442 -0.982 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 22 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 23 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 24 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 25 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 28 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 39 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 40 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 41 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 42 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 43 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 44 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 48 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 49 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 50 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 51 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 52 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 53 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 54 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 55 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 56 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 57 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 58 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 59 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 60 OXT PRO A 4 15.666 7.079 1.225 1.00 0.00 O +TER 61 PRO A 4 +END diff --git a/4AA-large/train/DVGD-traj-arrays.npz b/4AA-large/train/DVGD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d7b6e352be433b53d169acb08ca730b546514413 --- /dev/null +++ b/4AA-large/train/DVGD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a650dbb9e4bd69b85e9607142864db28bf68d579cbc1d2e31132f090900d53c0 +size 84103220 diff --git a/4AA-large/train/DVGD-traj-state0.pdb b/4AA-large/train/DVGD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8fa42f4b4e537a114eddbc1c6d8547035b9fcc16 --- /dev/null +++ b/4AA-large/train/DVGD-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.639 1.444 -0.984 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.496 1.312 0.840 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 22 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 23 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 24 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 25 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 28 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 36 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 37 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 38 N ASP A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 39 H ASP A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 40 CA ASP A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 41 HA ASP A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 42 CB ASP A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 43 HB2 ASP A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 44 HB3 ASP A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 45 CG ASP A 4 15.910 6.917 -1.195 1.00 0.00 C +ATOM 46 OD1 ASP A 4 16.474 5.948 -0.620 1.00 0.00 O +ATOM 47 OD2 ASP A 4 16.497 7.889 -1.741 1.00 0.00 O +ATOM 48 C ASP A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 49 O ASP A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 50 OXT ASP A 4 15.691 8.988 0.099 1.00 0.00 O +TER 51 ASP A 4 +END diff --git a/4AA-large/train/DVGS-traj-arrays.npz b/4AA-large/train/DVGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9959fd8c53a8f9ce9f332e297e9774534489c166 --- /dev/null +++ b/4AA-large/train/DVGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:654b827bc0482e0bd96d161e5e9ce249b65369b5ceed0164104e71272eaab6fc +size 82440775 diff --git a/4AA-large/train/DVGS-traj-state0.pdb b/4AA-large/train/DVGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ef1022c2f39b5bc1f33852a02759a51fe9e6b9e --- /dev/null +++ b/4AA-large/train/DVGS-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.632 1.447 -0.981 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.498 1.306 0.841 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 22 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 23 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 24 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 25 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 28 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 36 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 37 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 38 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 39 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 40 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 41 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 42 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 43 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 44 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 45 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 46 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 47 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 48 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 49 OXT SER A 4 15.694 8.978 0.052 1.00 0.00 O +TER 50 SER A 4 +END diff --git a/4AA-large/train/DVPA-traj-arrays.npz b/4AA-large/train/DVPA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d142e4e0806490a24a7f65516af02baa2c48f00e --- /dev/null +++ b/4AA-large/train/DVPA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:050ce79cd4b5178b05dd2bf1e6f1f5f888fd00e767419b296f81fbdce53b4c65 +size 92457289 diff --git a/4AA-large/train/DVPA-traj-state0.pdb b/4AA-large/train/DVPA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..952ad135e8652e6b79e2d329c8c26981e2eca08a --- /dev/null +++ b/4AA-large/train/DVPA-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.635 1.446 -0.982 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.497 1.310 0.840 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 22 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 23 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 24 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 25 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 28 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 33 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 34 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 35 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 36 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 37 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 38 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 39 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 40 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 41 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 42 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 43 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 44 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 45 N ALA A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 46 H ALA A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 47 CA ALA A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 48 HA ALA A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 49 CB ALA A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 50 HB1 ALA A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 51 HB2 ALA A 4 8.480 10.521 -3.491 1.00 0.00 H +ATOM 52 HB3 ALA A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 53 C ALA A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 54 O ALA A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 55 OXT ALA A 4 10.666 11.506 -3.512 1.00 0.00 O +TER 56 ALA A 4 +END diff --git a/4AA-large/train/DVVG-traj-arrays.npz b/4AA-large/train/DVVG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..78f4aeedd476f9fa3ddd2a0a176a56c14fd0a172 --- /dev/null +++ b/4AA-large/train/DVVG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3cd9770e4f37a8150cd0d5a4de898737c11ac21fb01cf6c7fd0da8199a0aba05 +size 90747492 diff --git a/4AA-large/train/DVVG-traj-state0.pdb b/4AA-large/train/DVVG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b1f3963cfee3afaebb1141001545e6701399764 --- /dev/null +++ b/4AA-large/train/DVVG-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.634 1.446 -0.982 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.497 1.309 0.840 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 22 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 23 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 24 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 25 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 28 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 38 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 39 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 40 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 41 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 44 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 52 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 53 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 54 OXT GLY A 4 15.647 9.042 -0.006 1.00 0.00 O +TER 55 GLY A 4 +END diff --git a/4AA-large/train/DVVV-traj-arrays.npz b/4AA-large/train/DVVV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..14b5a5cf11f6d255a7aeff884f6c9ce106e10a46 --- /dev/null +++ b/4AA-large/train/DVVV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4b93a0da4ee955c3dcca04c06141a20640484ea314c45761fa410015238b9549 +size 105727535 diff --git a/4AA-large/train/DVVV-traj-state0.pdb b/4AA-large/train/DVVV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e69cab5a8145ee0fa05f31ef70b2ec40898d08ca --- /dev/null +++ b/4AA-large/train/DVVV-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.642 1.441 -0.987 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.490 1.314 0.834 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 22 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 23 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 24 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 25 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 28 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 38 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 39 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 40 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 41 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 44 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 54 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 55 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 56 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 57 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 60 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT VAL A 4 15.666 9.051 0.057 1.00 0.00 O +TER 64 VAL A 4 +END diff --git a/4AA-large/train/DVYQ-traj-arrays.npz b/4AA-large/train/DVYQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d38dd9d93f7bac73108e863ab386cb7ed218e886 --- /dev/null +++ b/4AA-large/train/DVYQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fc7fe43220d75a7eae5e9ee095267a4408d3ff2bbb1f5651df7da36387e1ff1a +size 115656450 diff --git a/4AA-large/train/DVYQ-traj-state0.pdb b/4AA-large/train/DVYQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a1850aa0fc1e92fea128a4157af64f6599828cbf --- /dev/null +++ b/4AA-large/train/DVYQ-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.640 1.443 -0.985 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.501 1.310 0.844 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 22 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 23 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 24 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 25 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 28 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 39 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 40 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 41 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 42 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 43 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 44 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 45 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 46 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 47 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 48 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 49 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 50 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 63 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 64 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 65 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 66 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 67 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT GLN A 4 15.667 9.051 0.022 1.00 0.00 O +TER 70 GLN A 4 +END diff --git a/4AA-large/train/DWIW-traj-arrays.npz b/4AA-large/train/DWIW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5cdc01f5c27dd6ebbfa52e114de208f09e64138a --- /dev/null +++ b/4AA-large/train/DWIW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fc50fa20cd9c0c7684d41eb98439532fdd973c1ebb5ab4dd5873f5833daddf2b +size 137347403 diff --git a/4AA-large/train/DWIW-traj-state0.pdb b/4AA-large/train/DWIW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f31f56af1db2e0f44f0713f7bd222c6def0e5cfc --- /dev/null +++ b/4AA-large/train/DWIW-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.497 1.299 0.837 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.643 1.459 -0.989 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 23 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 24 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 25 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 26 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 27 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 28 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 29 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 30 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 31 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 32 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 33 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 34 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 35 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 36 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 37 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 44 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 45 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 46 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 47 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 48 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 49 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 50 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 51 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 52 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 53 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 54 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 55 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 56 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 66 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 67 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 68 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 69 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 70 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 71 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 72 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 73 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 74 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 75 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 76 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 77 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 78 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 79 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 80 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 81 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 82 OXT TRP A 4 15.657 9.069 0.030 1.00 0.00 O +TER 83 TRP A 4 +END diff --git a/4AA-large/train/DWMG-traj-arrays.npz b/4AA-large/train/DWMG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..32b7ae5ca46f296f7d81f716cfb1a5ef6c0fa758 --- /dev/null +++ b/4AA-large/train/DWMG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f5d7e4c725bb049b98113d51e10d201b944f5ef24f22e99d6008f77366f4e2e5 +size 105726249 diff --git a/4AA-large/train/DWMG-traj-state0.pdb b/4AA-large/train/DWMG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..13367f4afd70f5631343083d515bf713f246029f --- /dev/null +++ b/4AA-large/train/DWMG-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.493 1.307 0.836 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.644 1.449 -0.988 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 23 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 24 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 25 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 26 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 27 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 28 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 29 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 30 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 31 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 32 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 33 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 34 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 35 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 36 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 37 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 50 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 51 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 52 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 53 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 54 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 61 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 62 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 63 OXT GLY A 4 15.647 9.045 -0.021 1.00 0.00 O +TER 64 GLY A 4 +END diff --git a/4AA-large/train/DYNS-traj-arrays.npz b/4AA-large/train/DYNS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..99cbd9cfb1bd4abcb26651e73648d6ae733cae3f --- /dev/null +++ b/4AA-large/train/DYNS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7fda308fb396d33b63422b7030b79199db43e458be6b4962516cae0bb4b6211d +size 102431454 diff --git a/4AA-large/train/DYNS-traj-state0.pdb b/4AA-large/train/DYNS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c3975df1b01d782dbe98c2f35e20d081c65940f9 --- /dev/null +++ b/4AA-large/train/DYNS-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.493 1.309 0.836 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.642 1.447 -0.987 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 23 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 24 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 25 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 26 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 27 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 28 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 29 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 30 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 31 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 32 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 33 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 34 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 44 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 45 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 46 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 47 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 48 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 58 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 59 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT SER A 4 15.666 9.054 0.037 1.00 0.00 O +TER 62 SER A 4 +END diff --git a/4AA-large/train/DYVN-traj-arrays.npz b/4AA-large/train/DYVN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4436496a670fa76cd16c01a350bd31adaf6ad3cf --- /dev/null +++ b/4AA-large/train/DYVN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8326c5cc293cb22dc978df6fcda0efacd273521a2f5709a2e48da32733c6e35d +size 110796678 diff --git a/4AA-large/train/DYVN-traj-state0.pdb b/4AA-large/train/DYVN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..af135f0fb1d15aa8db44ed1b74601cc98530e223 --- /dev/null +++ b/4AA-large/train/DYVN-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.493 1.312 0.837 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.652 1.441 -0.993 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 23 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 24 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 25 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 26 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 27 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 28 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 29 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 30 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 31 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 32 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 33 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 34 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 43 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 44 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 45 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 46 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 49 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 60 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 61 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 62 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 63 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 64 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT ASN A 4 15.664 9.066 0.065 1.00 0.00 O +TER 67 ASN A 4 +END diff --git a/4AA-large/train/EAAT-traj-arrays.npz b/4AA-large/train/EAAT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e1a24671fb45de57e63fbe530e412652471927c7 --- /dev/null +++ b/4AA-large/train/EAAT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4cfd1cc13d439d4506167fa549e890360d4460f1edda4ae281806ceee6f515fd +size 87402110 diff --git a/4AA-large/train/EAAT-traj-state0.pdb b/4AA-large/train/EAAT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1dc7c2ba065f7e3d7314b85668d142e2dc57df24 --- /dev/null +++ b/4AA-large/train/EAAT-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.491 1.305 0.833 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.445 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 35 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 44 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 45 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 46 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 47 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 48 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 49 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 50 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 51 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 52 OXT THR A 4 15.667 9.038 0.037 1.00 0.00 O +TER 53 THR A 4 +END diff --git a/4AA-large/train/EASA-traj-arrays.npz b/4AA-large/train/EASA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7f1ed575aadee8666c195cb9ba5fb76930d08bdd --- /dev/null +++ b/4AA-large/train/EASA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c7b8af719a0b3280ebac38e907af2c2e2254d47cdbeb29f2f54573d30579c8ae +size 82390888 diff --git a/4AA-large/train/EASA-traj-state0.pdb b/4AA-large/train/EASA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..32836f97b63d22e20c542d2b904972db22e76d62 --- /dev/null +++ b/4AA-large/train/EASA-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.493 1.304 0.835 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.644 1.444 -0.989 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 36 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 37 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 46 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 48 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 49 OXT ALA A 4 15.666 9.033 0.016 1.00 0.00 O +TER 50 ALA A 4 +END diff --git a/4AA-large/train/EATD-traj-arrays.npz b/4AA-large/train/EATD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3624675a473f58afc1c6c14337d7b71960622908 --- /dev/null +++ b/4AA-large/train/EATD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:022bbfac7c92eedbbc10f48cbcf64cab02bc98fd3c75890d5c3071786ce382cc +size 90714119 diff --git a/4AA-large/train/EATD-traj-state0.pdb b/4AA-large/train/EATD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..34827a412ef31708d71ace07f18a2680ce007bce --- /dev/null +++ b/4AA-large/train/EATD-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.649 1.449 -0.993 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.488 1.301 0.829 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 34 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 35 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 36 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 37 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 38 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 39 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 40 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 50 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 51 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 52 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ASP A 4 15.663 9.056 0.097 1.00 0.00 O +TER 55 ASP A 4 +END diff --git a/4AA-large/train/ECKY-traj-arrays.npz b/4AA-large/train/ECKY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..060b8284dc94a527264dc0c492e7d0db0556b507 --- /dev/null +++ b/4AA-large/train/ECKY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5606b0eb2c20cb90a095a24c8f4c722742d5fe9cd6068783c129e32de6c18946 +size 120652140 diff --git a/4AA-large/train/ECKY-traj-state0.pdb b/4AA-large/train/ECKY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0947ac9d67f1a0c21eb667ae6d3d64db7c3011df --- /dev/null +++ b/4AA-large/train/ECKY-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.493 1.305 0.835 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.646 1.445 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 26 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 27 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 40 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 41 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 42 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 43 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 44 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 45 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 46 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 47 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 48 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 49 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 59 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 60 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 61 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 62 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 63 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 64 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 65 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 66 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 67 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 68 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 69 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 70 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT TYR A 4 15.662 9.066 0.052 1.00 0.00 O +TER 73 TYR A 4 +END diff --git a/4AA-large/train/ECLI-traj-arrays.npz b/4AA-large/train/ECLI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..12ff20e4778d7505ee5bea19f3e8917ab9ba8c88 --- /dev/null +++ b/4AA-large/train/ECLI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6ed81e7019dd1d13b60e7d87b599ad391bcde5900776adf033a9c05ddc078fb5 +size 112381565 diff --git a/4AA-large/train/ECLI-traj-state0.pdb b/4AA-large/train/ECLI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8293e3fae5dbcff06b57f9afdba93ee43cb1b071 --- /dev/null +++ b/4AA-large/train/ECLI-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.493 1.300 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.646 1.446 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 26 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 27 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 39 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 40 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 41 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 42 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 43 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 44 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 45 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 53 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 54 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 55 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 56 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 57 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 58 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 59 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 60 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 61 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 62 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 63 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 64 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 65 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ILE A 4 15.666 9.056 0.061 1.00 0.00 O +TER 68 ILE A 4 +END diff --git a/4AA-large/train/ECME-traj-arrays.npz b/4AA-large/train/ECME-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1fe2d7bf19423bdfff5455a7f29f28f11693fef7 --- /dev/null +++ b/4AA-large/train/ECME-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eb9f51288ff82942d896fe3691d5dda1360ce0641a24085b1ee69c52b70e53e7 +size 102381103 diff --git a/4AA-large/train/ECME-traj-state0.pdb b/4AA-large/train/ECME-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..23aaf80879c7b7e32a8c044167e404836cd5c5cf --- /dev/null +++ b/4AA-large/train/ECME-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.497 1.307 0.840 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.648 1.440 -0.991 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 26 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 27 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 40 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 41 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 42 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 43 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 44 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 54 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 55 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 56 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 57 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 58 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 59 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT GLU A 4 15.666 9.052 0.048 1.00 0.00 O +TER 62 GLU A 4 +END diff --git a/4AA-large/train/ECNG-traj-arrays.npz b/4AA-large/train/ECNG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8813f0e1c0c4906d6dd88ff99283fd0433777fde --- /dev/null +++ b/4AA-large/train/ECNG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1e9f8fc36433b74fa367ec72ca44a688c77fe850f46bee10b75b7046d738d25b +size 84055229 diff --git a/4AA-large/train/ECNG-traj-state0.pdb b/4AA-large/train/ECNG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..341b9fccbde0d9fc1f9eb50f7e6ca1cabd83e3b0 --- /dev/null +++ b/4AA-large/train/ECNG-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.491 1.304 0.833 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.646 1.444 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 26 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 27 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 37 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 38 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 39 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 40 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 41 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 48 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 49 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 50 OXT GLY A 4 15.647 9.046 -0.015 1.00 0.00 O +TER 51 GLY A 4 +END diff --git a/4AA-large/train/EDCG-traj-arrays.npz b/4AA-large/train/EDCG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..89b5bcd1efc3aa4deccec6d395bd8449ab2216cd --- /dev/null +++ b/4AA-large/train/EDCG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bce87859c54b3aaa4ee1f9af2b7e38f0fcbdf67e08cd82baaf6a37023471d079 +size 80739648 diff --git a/4AA-large/train/EDCG-traj-state0.pdb b/4AA-large/train/EDCG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9b2ed90a928b082089f2060d63db54ce6f236deb --- /dev/null +++ b/4AA-large/train/EDCG-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.647 1.443 -0.990 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.492 1.304 0.834 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 26 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 27 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 28 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 38 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 39 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 46 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 47 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 48 OXT GLY A 4 15.647 9.042 -0.008 1.00 0.00 O +TER 49 GLY A 4 +END diff --git a/4AA-large/train/EDCI-traj-arrays.npz b/4AA-large/train/EDCI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..31323ea9a2ffab3691d738ca88b6281784b0f599 --- /dev/null +++ b/4AA-large/train/EDCI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0baed985460626cc9256b3a87f867927f365547e3f106574144af4d2d397129c +size 100736638 diff --git a/4AA-large/train/EDCI-traj-state0.pdb b/4AA-large/train/EDCI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1bb51a861a110dc85a78ad07d983f2cf2f8f5525 --- /dev/null +++ b/4AA-large/train/EDCI-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.493 1.303 0.835 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.446 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 26 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 27 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 28 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 38 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 39 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 46 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 47 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 48 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 49 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 50 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 51 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 52 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 53 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 54 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 55 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 56 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 57 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 58 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT ILE A 4 15.666 9.052 0.063 1.00 0.00 O +TER 61 ILE A 4 +END diff --git a/4AA-large/train/EDEK-traj-arrays.npz b/4AA-large/train/EDEK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..71209a38f191ce6574c55ba89241a297c4ef9425 --- /dev/null +++ b/4AA-large/train/EDEK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4fe127c9f873d2d199e7767f3e8f36ba4046c13561d41ace1b612f63f7d050a1 +size 112347137 diff --git a/4AA-large/train/EDEK-traj-state0.pdb b/4AA-large/train/EDEK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0a9a61bdb75863457cb227932bd70980b21607f3 --- /dev/null +++ b/4AA-large/train/EDEK-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.648 1.448 -0.991 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.491 1.299 0.832 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 26 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 27 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 28 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 38 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 39 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 40 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 41 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 42 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 43 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 55 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 56 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 57 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 58 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 59 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 60 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 61 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 62 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 63 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 64 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 65 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT LYS A 4 15.666 9.052 0.049 1.00 0.00 O +TER 68 LYS A 4 +END diff --git a/4AA-large/train/EDFE-traj-arrays.npz b/4AA-large/train/EDFE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..57e6c6ab220312efa581c6aa21e9a6ca37c5fbbe --- /dev/null +++ b/4AA-large/train/EDFE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b6f8160e2bc7e3435b8b78e2174f8e12b48ef83794e55aecc377e519c202a3d6 +size 109005208 diff --git a/4AA-large/train/EDFE-traj-state0.pdb b/4AA-large/train/EDFE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..35756ad10a7c6e309682964ff88e4d4b1afe0cba --- /dev/null +++ b/4AA-large/train/EDFE-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.645 1.439 -0.989 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.492 1.305 0.834 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 26 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 27 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 28 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 39 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 40 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 41 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 42 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 43 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 44 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 45 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 46 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 47 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 48 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 60 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 61 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 62 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 63 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT GLU A 4 15.667 9.054 0.028 1.00 0.00 O +TER 66 GLU A 4 +END diff --git a/4AA-large/train/EDKA-traj-arrays.npz b/4AA-large/train/EDKA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a4a63646718e1c6f784988f875809910a0a82f8e --- /dev/null +++ b/4AA-large/train/EDKA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a48adb4895140129bf4e50440dc136b08ca02294f14b910692fb5054df34d1e +size 104010430 diff --git a/4AA-large/train/EDKA-traj-state0.pdb b/4AA-large/train/EDKA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0bd8814f3f12d6312d78202d14a4f610e6d9b635 --- /dev/null +++ b/4AA-large/train/EDKA-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.305 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.647 1.442 -0.991 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 26 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 27 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 28 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 41 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 44 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 45 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 46 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 47 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 48 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 49 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 50 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 59 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT ALA A 4 15.666 9.034 0.000 1.00 0.00 O +TER 63 ALA A 4 +END diff --git a/4AA-large/train/EDSS-traj-arrays.npz b/4AA-large/train/EDSS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bcd1bbc4d8b227b496dd81a93a2ccdb7dc73787e --- /dev/null +++ b/4AA-large/train/EDSS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:87fb6ef69744f0d64730973594feda77fcd02848af7418d9db86644fe6855e54 +size 87404684 diff --git a/4AA-large/train/EDSS-traj-state0.pdb b/4AA-large/train/EDSS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9977c2b25adc8b26f999e3236304e21bdf81a6e5 --- /dev/null +++ b/4AA-large/train/EDSS-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.303 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.445 -0.989 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 26 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 27 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 28 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 38 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 39 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 49 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 50 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 51 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 52 OXT SER A 4 15.666 9.048 0.047 1.00 0.00 O +TER 53 SER A 4 +END diff --git a/4AA-large/train/EEGP-traj-arrays.npz b/4AA-large/train/EEGP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..21f632cb8a18d69ac4fdf5d94eafdae867d1aebf --- /dev/null +++ b/4AA-large/train/EEGP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5af7d0601a0b90565e8da54494fc3c7b37c5366144520559e1442e5f666f887b +size 90799556 diff --git a/4AA-large/train/EEGP-traj-state0.pdb b/4AA-large/train/EEGP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bc7e855f06d4845eebb960e9eaec966c25df5fdc --- /dev/null +++ b/4AA-large/train/EEGP-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.644 1.446 -0.989 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.490 1.303 0.832 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 28 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 29 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 30 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 31 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 38 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 39 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 40 N PRO A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 41 CD PRO A 4 11.766 8.966 0.000 1.00 0.00 C +ATOM 42 HD2 PRO A 4 11.462 9.224 1.014 1.00 0.00 H +ATOM 43 HD3 PRO A 4 10.891 8.951 -0.649 1.00 0.00 H +ATOM 44 CG PRO A 4 12.850 9.862 -0.522 1.00 0.00 C +ATOM 45 HG2 PRO A 4 12.817 10.809 0.016 1.00 0.00 H +ATOM 46 HG3 PRO A 4 12.702 10.045 -1.586 1.00 0.00 H +ATOM 47 CB PRO A 4 14.149 9.132 -0.276 1.00 0.00 C +ATOM 48 HB2 PRO A 4 14.650 9.573 0.586 1.00 0.00 H +ATOM 49 HB3 PRO A 4 14.786 9.227 -1.155 1.00 0.00 H +ATOM 50 CA PRO A 4 13.845 7.632 0.000 1.00 0.00 C +ATOM 51 HA PRO A 4 14.237 7.132 -0.886 1.00 0.00 H +ATOM 52 C PRO A 4 14.383 6.948 1.248 1.00 0.00 C +ATOM 53 O PRO A 4 13.614 6.443 2.064 1.00 0.00 O +ATOM 54 OXT PRO A 4 15.669 7.024 1.228 1.00 0.00 O +TER 55 PRO A 4 +END diff --git a/4AA-large/train/EETG-traj-arrays.npz b/4AA-large/train/EETG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e8645e0699654cf2c16508e966bcdd867809ddd3 --- /dev/null +++ b/4AA-large/train/EETG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:00b38cc7089689ded6f35be6f405411bb5d2a4fc9df42ec01402a76b92d5365a +size 90778636 diff --git a/4AA-large/train/EETG-traj-state0.pdb b/4AA-large/train/EETG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..424fb6aac2bd20418a99987bdae538cddf7b9c9c --- /dev/null +++ b/4AA-large/train/EETG-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.308 0.835 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.648 1.439 -0.991 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 28 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 29 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 30 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 31 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 39 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 40 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 41 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 42 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 43 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 44 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 45 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 52 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 53 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 54 OXT GLY A 4 15.647 9.040 -0.001 1.00 0.00 O +TER 55 GLY A 4 +END diff --git a/4AA-large/train/EETV-traj-arrays.npz b/4AA-large/train/EETV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..671761afe8e6e5e58401cd49e17bd02b81fc3d67 --- /dev/null +++ b/4AA-large/train/EETV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:49dd0d805977f3316bb00aa3cf36dcb0ee9e595785381a5a4cad5232d7f8161c +size 105759176 diff --git a/4AA-large/train/EETV-traj-state0.pdb b/4AA-large/train/EETV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..09b8bfe03d48aecbdf0c94c496cca49b985adb84 --- /dev/null +++ b/4AA-large/train/EETV-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.641 1.442 -0.986 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.497 1.303 0.839 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 28 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 29 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 30 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 31 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 39 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 40 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 41 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 42 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 43 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 44 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 45 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 54 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 55 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 56 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 57 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 60 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT VAL A 4 15.666 9.049 0.062 1.00 0.00 O +TER 64 VAL A 4 +END diff --git a/4AA-large/train/EETW-traj-arrays.npz b/4AA-large/train/EETW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a087aad3fcf1d56e369883df81a6f7b982b2f8ed --- /dev/null +++ b/4AA-large/train/EETW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cdbc37b680f2b06e19843b7317430ddb6fd49dc7b2032dfd4b4b13c430687813 +size 119022329 diff --git a/4AA-large/train/EETW-traj-state0.pdb b/4AA-large/train/EETW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..369e8bc49627219409ccef4eee49ccbf6048b6e2 --- /dev/null +++ b/4AA-large/train/EETW-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.491 1.303 0.833 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.443 -0.989 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 28 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 29 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 30 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 31 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 39 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 40 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 41 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 42 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 43 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 44 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 45 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 55 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 56 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 57 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 58 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 59 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 60 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 61 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 62 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 63 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 64 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 65 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 66 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 67 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 68 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 69 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT TRP A 4 15.656 9.063 0.040 1.00 0.00 O +TER 72 TRP A 4 +END diff --git a/4AA-large/train/EFFS-traj-arrays.npz b/4AA-large/train/EFFS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..15fe5a567eb133905d0771821a44dda3beff82ce --- /dev/null +++ b/4AA-large/train/EFFS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:45e2b942c8ade3156dcf771c04860b170ba8729f4bf840af1063b26b6469a752 +size 115695157 diff --git a/4AA-large/train/EFFS-traj-state0.pdb b/4AA-large/train/EFFS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a3145a83e8ba31b53faa0001ae05a354b43040e5 --- /dev/null +++ b/4AA-large/train/EFFS-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.494 1.302 0.835 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.647 1.446 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 26 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 27 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 28 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 29 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 30 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 31 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 32 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 33 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 34 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 35 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 36 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 46 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 47 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 48 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 49 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 50 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 51 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 52 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 53 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 54 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 55 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 56 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 66 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 67 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT SER A 4 15.667 9.051 0.013 1.00 0.00 O +TER 70 SER A 4 +END diff --git a/4AA-large/train/EFLF-traj-arrays.npz b/4AA-large/train/EFLF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..26feb83f3ce5d57f0d7e501591811ce2b72c3374 --- /dev/null +++ b/4AA-large/train/EFLF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9b21c49c93a90bad49eefda104da2cc519253fe63d478b92a34d2c69f2f122ae +size 129057173 diff --git a/4AA-large/train/EFLF-traj-state0.pdb b/4AA-large/train/EFLF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7a73388d62002223834618802dd7166c1e58ae8e --- /dev/null +++ b/4AA-large/train/EFLF-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.498 1.302 0.840 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.644 1.438 -0.988 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 26 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 27 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 28 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 29 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 30 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 31 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 32 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 33 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 34 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 35 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 36 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 48 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 49 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 50 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 51 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 53 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 54 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 55 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 65 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 66 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 67 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 68 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 69 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 70 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 71 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 72 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 73 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 74 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 75 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT PHE A 4 15.661 9.068 0.070 1.00 0.00 O +TER 78 PHE A 4 +END diff --git a/4AA-large/train/EFPK-traj-arrays.npz b/4AA-large/train/EFPK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..53f507a5fe7af35ccc27e7969341bd902ec43e2f --- /dev/null +++ b/4AA-large/train/EFPK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:45c2f5558f63b0df36c781571c504397db19f02d6444bbcee145baadee5e9369 +size 124165034 diff --git a/4AA-large/train/EFPK-traj-state0.pdb b/4AA-large/train/EFPK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..351b24da4683decb12f3235d82844afd002dddc0 --- /dev/null +++ b/4AA-large/train/EFPK-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.302 0.833 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.443 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 26 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 27 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 28 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 29 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 30 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 31 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 32 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 33 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 34 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 35 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 36 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 40 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 41 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 42 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 43 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 44 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 45 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 46 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 47 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 48 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 49 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 50 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 51 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 52 N LYS A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 53 H LYS A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 54 CA LYS A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 55 HA LYS A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 56 CB LYS A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 57 HB2 LYS A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 58 HB3 LYS A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 59 CG LYS A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 60 HG2 LYS A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 61 HG3 LYS A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 62 CD LYS A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 63 HD2 LYS A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 64 HD3 LYS A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 65 CE LYS A 4 6.702 12.036 -5.134 1.00 0.00 C +ATOM 66 HE2 LYS A 4 7.299 12.943 -5.041 1.00 0.00 H +ATOM 67 HE3 LYS A 4 6.992 11.502 -6.039 1.00 0.00 H +ATOM 68 NZ LYS A 4 5.278 12.394 -5.212 1.00 0.00 N +ATOM 69 HZ1 LYS A 4 5.009 12.889 -4.375 1.00 0.00 H +ATOM 70 HZ2 LYS A 4 5.122 12.984 -6.017 1.00 0.00 H +ATOM 71 HZ3 LYS A 4 4.724 11.553 -5.299 1.00 0.00 H +ATOM 72 C LYS A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 73 O LYS A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 74 OXT LYS A 4 10.709 11.499 -3.526 1.00 0.00 O +TER 75 LYS A 4 +END diff --git a/4AA-large/train/EGCV-traj-arrays.npz b/4AA-large/train/EGCV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bcedc1840c8ac94053f82c94ec4a4a8168fb31ae --- /dev/null +++ b/4AA-large/train/EGCV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:39318f3c46daaa8045dec87c629538fa60fef348b6d8728c630d18f53f215676 +size 87349675 diff --git a/4AA-large/train/EGCV-traj-state0.pdb b/4AA-large/train/EGCV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b8f7c8d2917ea0489a1fb1cc24691932891e7c10 --- /dev/null +++ b/4AA-large/train/EGCV-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.652 1.445 -0.994 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.493 1.303 0.834 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 23 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 24 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 25 N CYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 26 H CYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 27 CA CYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 28 HA CYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 29 CB CYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 30 HB2 CYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 31 HB3 CYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 32 SG CYS A 3 10.436 9.177 1.366 1.00 0.00 S +ATOM 33 HG CYS A 3 9.848 9.488 2.518 1.00 0.00 H +ATOM 34 C CYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 35 O CYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 36 N VAL A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 37 H VAL A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 38 CA VAL A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 39 HA VAL A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 40 CB VAL A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 41 HB VAL A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 42 CG1 VAL A 4 13.845 7.754 -2.490 1.00 0.00 C +ATOM 43 HG11 VAL A 4 14.181 8.791 -2.481 1.00 0.00 H +ATOM 44 HG12 VAL A 4 14.243 7.250 -3.371 1.00 0.00 H +ATOM 45 HG13 VAL A 4 12.756 7.725 -2.517 1.00 0.00 H +ATOM 46 CG2 VAL A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 47 HG21 VAL A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 48 HG22 VAL A 4 16.264 6.585 -2.075 1.00 0.00 H +ATOM 49 HG23 VAL A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 50 C VAL A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 51 O VAL A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 52 OXT VAL A 4 15.602 9.148 0.056 1.00 0.00 O +TER 53 VAL A 4 +END diff --git a/4AA-large/train/EGDS-traj-arrays.npz b/4AA-large/train/EGDS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..03bc69d714eca66fd85401a345c4a9f6225343b3 --- /dev/null +++ b/4AA-large/train/EGDS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a32852c202a9286965776a58250ce37fbdeecfe4d283f4f2a6e3757a61f8cf4 +size 80672375 diff --git a/4AA-large/train/EGDS-traj-state0.pdb b/4AA-large/train/EGDS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8fe7766338762660198003d95736ead3aa6271fc --- /dev/null +++ b/4AA-large/train/EGDS-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.490 1.304 0.831 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.653 1.442 -0.994 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 23 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 24 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 25 N ASP A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 26 H ASP A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 27 CA ASP A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 28 HA ASP A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 29 CB ASP A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 30 HB2 ASP A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 31 HB3 ASP A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 32 CG ASP A 3 10.405 8.884 1.195 1.00 0.00 C +ATOM 33 OD1 ASP A 3 9.787 9.820 0.620 1.00 0.00 O +ATOM 34 OD2 ASP A 3 11.536 8.978 1.741 1.00 0.00 O +ATOM 35 C ASP A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 36 O ASP A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 37 N SER A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 38 H SER A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 39 CA SER A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 40 HA SER A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 41 CB SER A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 42 HB2 SER A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 43 HB3 SER A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 44 OG SER A 4 15.770 7.086 -1.197 1.00 0.00 O +ATOM 45 HG SER A 4 16.121 6.642 -1.973 1.00 0.00 H +ATOM 46 C SER A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 47 O SER A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 48 OXT SER A 4 15.602 9.150 0.033 1.00 0.00 O +TER 49 SER A 4 +END diff --git a/4AA-large/train/EGDV-traj-arrays.npz b/4AA-large/train/EGDV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7adb91817810f21a983725c3a0d4a7d77f7fbd68 --- /dev/null +++ b/4AA-large/train/EGDV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:32362bf511849b364e5569eb64b80b550679c8ac31f72450cb960c7ce9721a70 +size 88996263 diff --git a/4AA-large/train/EGDV-traj-state0.pdb b/4AA-large/train/EGDV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..726f686b3b48d3bf781adde6b6105f17bc9e11a8 --- /dev/null +++ b/4AA-large/train/EGDV-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.489 1.314 0.833 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.650 1.442 -0.992 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 23 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 24 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 25 N ASP A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 26 H ASP A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 27 CA ASP A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 28 HA ASP A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 29 CB ASP A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 30 HB2 ASP A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 31 HB3 ASP A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 32 CG ASP A 3 10.405 8.884 1.195 1.00 0.00 C +ATOM 33 OD1 ASP A 3 9.787 9.820 0.620 1.00 0.00 O +ATOM 34 OD2 ASP A 3 11.536 8.978 1.741 1.00 0.00 O +ATOM 35 C ASP A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 36 O ASP A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 37 N VAL A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 38 H VAL A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 39 CA VAL A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 40 HA VAL A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 41 CB VAL A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 42 HB VAL A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 43 CG1 VAL A 4 13.845 7.754 -2.490 1.00 0.00 C +ATOM 44 HG11 VAL A 4 14.181 8.791 -2.481 1.00 0.00 H +ATOM 45 HG12 VAL A 4 14.243 7.250 -3.371 1.00 0.00 H +ATOM 46 HG13 VAL A 4 12.756 7.725 -2.517 1.00 0.00 H +ATOM 47 CG2 VAL A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 48 HG21 VAL A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 49 HG22 VAL A 4 16.264 6.585 -2.075 1.00 0.00 H +ATOM 50 HG23 VAL A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 51 C VAL A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 52 O VAL A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 53 OXT VAL A 4 15.602 9.152 0.045 1.00 0.00 O +TER 54 VAL A 4 +END diff --git a/4AA-large/train/EGLC-traj-arrays.npz b/4AA-large/train/EGLC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b4fa6c85a56a28419d09011d36316f106ab4f65f --- /dev/null +++ b/4AA-large/train/EGLC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a79c6ddf398d575a40fbaf01b54c3c8f8b6686b69f43987210d6051088e150b6 +size 92363134 diff --git a/4AA-large/train/EGLC-traj-state0.pdb b/4AA-large/train/EGLC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..185910a0eb0a9e9bacb03ae47dbd88619897f90a --- /dev/null +++ b/4AA-large/train/EGLC-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.489 1.303 0.830 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.650 1.446 -0.992 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 23 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 24 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 25 N LEU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 26 H LEU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 27 CA LEU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 28 HA LEU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 29 CB LEU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 32 CG LEU A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 33 HG LEU A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 3 9.974 9.630 -0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 3 8.892 9.764 -0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 3 10.460 10.606 -0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 3 10.262 9.057 -0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 3 10.487 10.661 2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 42 C LEU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 43 O LEU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 44 N CYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 45 H CYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 46 CA CYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 47 HA CYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 48 CB CYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 49 HB2 CYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 50 HB3 CYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 51 SG CYS A 4 16.145 6.993 -1.366 1.00 0.00 S +ATOM 52 HG CYS A 4 16.179 6.328 -2.518 1.00 0.00 H +ATOM 53 C CYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 54 O CYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 55 OXT CYS A 4 15.601 9.145 0.039 1.00 0.00 O +TER 56 CYS A 4 +END diff --git a/4AA-large/train/EGRK-traj-arrays.npz b/4AA-large/train/EGRK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..008df3c8f2d66ed9dbf96d37aa2abe4d046bb29f --- /dev/null +++ b/4AA-large/train/EGRK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:01d565a806d65f6718016386ac8757b8238a58be969bc68ee505e4d380b294ae +size 118893395 diff --git a/4AA-large/train/EGRK-traj-state0.pdb b/4AA-large/train/EGRK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..45e3ebfa58856fb8145a0df08634f23ca972cd7b --- /dev/null +++ b/4AA-large/train/EGRK-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 6.544 -3.632 3.725 1.00 0.00 H +ATOM 3 H3 GLU A 1 -1.493 6.066 -2.726 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 23 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 24 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 25 N ARG A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 26 H ARG A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 27 CA ARG A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 28 HA ARG A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 29 CB ARG A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 30 HB2 ARG A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 31 HB3 ARG A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 32 CG ARG A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 33 HG2 ARG A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 34 HG3 ARG A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 35 CD ARG A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 36 HD2 ARG A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 37 HD3 ARG A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 38 NE ARG A 3 10.644 11.019 2.424 1.00 0.00 N +ATOM 39 HE ARG A 3 11.252 11.259 1.655 1.00 0.00 H +ATOM 40 CZ ARG A 3 10.457 11.915 3.389 1.00 0.00 C +ATOM 41 NH1 ARG A 3 9.670 11.672 4.434 1.00 0.00 N +ATOM 42 HH11 ARG A 3 9.195 10.784 4.509 1.00 0.00 H +ATOM 43 HH12 ARG A 3 9.552 12.376 5.148 1.00 0.00 H +ATOM 44 NH2 ARG A 3 11.085 13.083 3.287 1.00 0.00 N +ATOM 45 HH21 ARG A 3 11.681 13.264 2.492 1.00 0.00 H +ATOM 46 HH22 ARG A 3 10.962 13.783 4.004 1.00 0.00 H +ATOM 47 C ARG A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 48 O ARG A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 49 N LYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 50 H LYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 51 CA LYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 52 HA LYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 53 CB LYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 54 HB2 LYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 55 HB3 LYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 56 CG LYS A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 57 HG2 LYS A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 58 HG3 LYS A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 59 CD LYS A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 60 HD2 LYS A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 61 HD3 LYS A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 62 CE LYS A 4 17.947 6.424 -2.389 1.00 0.00 C +ATOM 63 HE2 LYS A 4 18.283 7.461 -2.380 1.00 0.00 H +ATOM 64 HE3 LYS A 4 18.302 5.920 -1.491 1.00 0.00 H +ATOM 65 NZ LYS A 4 18.484 5.745 -3.577 1.00 0.00 N +ATOM 66 HZ1 LYS A 4 18.156 6.212 -4.410 1.00 0.00 H +ATOM 67 HZ2 LYS A 4 19.494 5.771 -3.552 1.00 0.00 H +ATOM 68 HZ3 LYS A 4 18.173 4.784 -3.585 1.00 0.00 H +ATOM 69 C LYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 70 O LYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 71 OXT LYS A 4 15.602 9.149 0.040 1.00 0.00 O +TER 72 LYS A 4 +END diff --git a/4AA-large/train/EGST-traj-arrays.npz b/4AA-large/train/EGST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d6162c40b331b94e888dceda7800c7e6a56586e5 --- /dev/null +++ b/4AA-large/train/EGST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a72f7ef1490b370f4a38a11b5f674c2187884d0c13c6be030daed557d5e87787 +size 84051262 diff --git a/4AA-large/train/EGST-traj-state0.pdb b/4AA-large/train/EGST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..249d9b81fe863c4a9ad27be7cf29f6a2a7b1657c --- /dev/null +++ b/4AA-large/train/EGST-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.491 1.303 0.831 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.652 1.445 -0.994 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 23 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 24 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 25 N SER A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 26 H SER A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 27 CA SER A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 28 HA SER A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 29 CB SER A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 30 HB2 SER A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 31 HB3 SER A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 32 OG SER A 3 10.361 8.797 1.197 1.00 0.00 O +ATOM 33 HG SER A 3 10.108 9.303 1.973 1.00 0.00 H +ATOM 34 C SER A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 35 O SER A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 36 N THR A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 37 H THR A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 38 CA THR A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 39 HA THR A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 40 CB THR A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 41 HB THR A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 42 CG2 THR A 4 13.871 5.597 -1.244 1.00 0.00 C +ATOM 43 HG21 THR A 4 12.782 5.568 -1.271 1.00 0.00 H +ATOM 44 HG22 THR A 4 14.270 5.093 -2.125 1.00 0.00 H +ATOM 45 HG23 THR A 4 14.226 5.092 -0.346 1.00 0.00 H +ATOM 46 OG1 THR A 4 13.876 7.710 -2.411 1.00 0.00 O +ATOM 47 HG1 THR A 4 14.227 7.266 -3.187 1.00 0.00 H +ATOM 48 C THR A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 49 O THR A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 50 OXT THR A 4 15.603 9.138 0.033 1.00 0.00 O +TER 51 THR A 4 +END diff --git a/4AA-large/train/EIDD-traj-arrays.npz b/4AA-large/train/EIDD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..652a1f52fe9822b1fbccab9845427a1c3edd9484 --- /dev/null +++ b/4AA-large/train/EIDD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e2f568114e2c46585570a4305357cd690826d85f416a8fdd52f70a804aa68c7e +size 102365868 diff --git a/4AA-large/train/EIDD-traj-state0.pdb b/4AA-large/train/EIDD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1b69fdb881e1ab3418aa24c1519c2220f920deeb --- /dev/null +++ b/4AA-large/train/EIDD-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.640 1.441 -0.985 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.494 1.309 0.837 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 23 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 24 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 25 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 26 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 27 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 28 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 29 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 30 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 31 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 32 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 33 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 34 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 35 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 45 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 46 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 47 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 57 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 58 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 59 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ASP A 4 15.664 9.063 0.080 1.00 0.00 O +TER 62 ASP A 4 +END diff --git a/4AA-large/train/EIDL-traj-arrays.npz b/4AA-large/train/EIDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a6d2045bb9c53afa149e600563c8476e49f519b4 --- /dev/null +++ b/4AA-large/train/EIDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6e05f26d0289890373128f2f72f2e5e98383788f8774de3f8b9e73053863bedf +size 114033248 diff --git a/4AA-large/train/EIDL-traj-state0.pdb b/4AA-large/train/EIDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..402153d84c29307ec5b997f91d5e61a784898c4e --- /dev/null +++ b/4AA-large/train/EIDL-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.494 1.309 0.838 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.635 1.439 -0.981 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 23 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 24 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 25 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 26 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 27 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 28 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 29 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 30 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 31 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 32 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 33 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 34 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 35 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 45 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 46 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 47 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 59 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 60 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 61 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 62 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 65 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT LEU A 4 15.667 9.066 0.039 1.00 0.00 O +TER 69 LEU A 4 +END diff --git a/4AA-large/train/EIGL-traj-arrays.npz b/4AA-large/train/EIGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1a3f3be29a4d18a31ee23c20b17503b0ecf29308 --- /dev/null +++ b/4AA-large/train/EIGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:72cc789ebe7d4f39758a9157d7e51a36cd2067e4fe758c579066b2e90a6d7fb8 +size 105774614 diff --git a/4AA-large/train/EIGL-traj-state0.pdb b/4AA-large/train/EIGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e39cd4d6a14d6a76a5307a5c6669d62a4fd9feda --- /dev/null +++ b/4AA-large/train/EIGL-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.641 1.441 -0.986 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.493 1.306 0.835 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 23 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 24 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 25 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 26 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 27 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 28 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 29 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 30 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 31 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 32 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 33 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 34 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 35 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 42 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 43 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 44 N LEU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 45 H LEU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 46 CA LEU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 47 HA LEU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 48 CB LEU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 49 HB2 LEU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 50 HB3 LEU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 51 CG LEU A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 52 HG LEU A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 53 CD1 LEU A 4 16.387 6.200 0.063 1.00 0.00 C +ATOM 54 HD11 LEU A 4 16.026 5.171 0.055 1.00 0.00 H +ATOM 55 HD12 LEU A 4 17.476 6.201 0.090 1.00 0.00 H +ATOM 56 HD13 LEU A 4 16.001 6.712 0.944 1.00 0.00 H +ATOM 57 CD2 LEU A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 58 HD21 LEU A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 59 HD22 LEU A 4 17.538 6.201 -2.400 1.00 0.00 H +ATOM 60 HD23 LEU A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 61 C LEU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 62 O LEU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 63 OXT LEU A 4 15.694 8.991 0.058 1.00 0.00 O +TER 64 LEU A 4 +END diff --git a/4AA-large/train/EIIF-traj-arrays.npz b/4AA-large/train/EIIF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..05dcadd895dec1f41d9b6d001c319d3a99cd5f72 --- /dev/null +++ b/4AA-large/train/EIIF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a13fa2c5224f4beaf4f6e8ba7f13a1eb9c780627a0109f3c81e1d95900faa11c +size 127344628 diff --git a/4AA-large/train/EIIF-traj-state0.pdb b/4AA-large/train/EIIF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..55ac7675e904dbbfeac97d31a52d344301a5cc9a --- /dev/null +++ b/4AA-large/train/EIIF-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.513 1.304 0.855 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.624 1.439 -0.974 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 23 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 24 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 25 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 26 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 27 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 28 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 29 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 30 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 31 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 32 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 33 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 34 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 35 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 42 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 43 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 44 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 45 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 46 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 47 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 48 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 49 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 50 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 51 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 52 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 53 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 54 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 64 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 65 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 66 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 67 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 68 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 69 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 70 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 71 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 72 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 73 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 74 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT PHE A 4 15.661 9.064 0.070 1.00 0.00 O +TER 77 PHE A 4 +END diff --git a/4AA-large/train/EISW-traj-arrays.npz b/4AA-large/train/EISW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..42602d15eef88301427a5b6f8d7e8b199f6a07e4 --- /dev/null +++ b/4AA-large/train/EISW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3f3d8b5e02cb5c029a615fec45cd2993f911657ddcf56a6c5a23647b16b57ab3 +size 120677185 diff --git a/4AA-large/train/EISW-traj-state0.pdb b/4AA-large/train/EISW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..566aea615e66d1a66d4d73c0190959375966377c --- /dev/null +++ b/4AA-large/train/EISW-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.506 1.308 0.849 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.627 1.435 -0.975 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 23 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 24 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 25 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 26 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 27 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 28 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 29 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 30 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 31 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 32 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 33 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 34 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 35 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 45 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 46 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 56 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 57 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 58 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 59 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 60 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 61 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 62 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 63 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 64 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 65 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 66 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 67 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 68 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 69 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 70 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT TRP A 4 15.656 9.064 0.036 1.00 0.00 O +TER 73 TRP A 4 +END diff --git a/4AA-large/train/EITR-traj-arrays.npz b/4AA-large/train/EITR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..201207f00fd5a84a0bb49619aed0fff795580de9 --- /dev/null +++ b/4AA-large/train/EITR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:43cb4d4528370f8ec9f3b80a809303b5c42b3175786f7a016565e83eb6547594 +size 125725199 diff --git a/4AA-large/train/EITR-traj-state0.pdb b/4AA-large/train/EITR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9aa737a867bf3e6e34ab96ed218d0a9ab62fb780 --- /dev/null +++ b/4AA-large/train/EITR-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.498 1.305 0.840 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.628 1.441 -0.977 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 23 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 24 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 25 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 26 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 27 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 28 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 29 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 30 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 31 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 32 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 33 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 34 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 35 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 44 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 45 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 46 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 47 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 48 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 49 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 65 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 66 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 67 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 68 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 69 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 70 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 71 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 72 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 73 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT ARG A 4 15.665 9.049 0.064 1.00 0.00 O +TER 76 ARG A 4 +END diff --git a/4AA-large/train/EIVT-traj-arrays.npz b/4AA-large/train/EIVT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..03b7e4873a271291e5ab579f782d761d3d41f6ef --- /dev/null +++ b/4AA-large/train/EIVT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0da11deabb35b41993dc7b9a27b67adb70612b3d07c3ae3d2a5a5738206adabe +size 112398289 diff --git a/4AA-large/train/EIVT-traj-state0.pdb b/4AA-large/train/EIVT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f966a9db82d056802c04ce8110df110ec5b6e6e1 --- /dev/null +++ b/4AA-large/train/EIVT-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.641 1.435 -0.986 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.492 1.313 0.836 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 23 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 24 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 25 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 26 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 27 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 28 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 29 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 30 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 31 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 32 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 33 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 34 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 35 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 44 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 45 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 46 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 47 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 50 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 59 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 60 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 61 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 62 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 63 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 64 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 65 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT THR A 4 15.667 9.041 0.032 1.00 0.00 O +TER 68 THR A 4 +END diff --git a/4AA-large/train/EKAQ-traj-arrays.npz b/4AA-large/train/EKAQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c9328c274286fc5aba476313baa2c0f78e4ee648 --- /dev/null +++ b/4AA-large/train/EKAQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e0821058c747512aaf0dea00425c8f2059415f944bf7f3a4dcd6e4c3a667e2d3 +size 112461609 diff --git a/4AA-large/train/EKAQ-traj-state0.pdb b/4AA-large/train/EKAQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..11744c19ea80192a69a37c403baee52816be0ea8 --- /dev/null +++ b/4AA-large/train/EKAQ-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.662 1.448 -1.001 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.473 1.302 0.814 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 32 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 33 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 34 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 35 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 36 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 37 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 38 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 47 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 61 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 62 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 63 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 64 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 65 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT GLN A 4 15.665 9.050 0.066 1.00 0.00 O +TER 68 GLN A 4 +END diff --git a/4AA-large/train/EKDA-traj-arrays.npz b/4AA-large/train/EKDA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b1ec8d3e0d6f647d9480e66a4389d3902798334c --- /dev/null +++ b/4AA-large/train/EKDA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2608da57a5ee60384b7e2ad75d3d5a6f3c13f077e2a7145463e5533b57ed39ca +size 104084076 diff --git a/4AA-large/train/EKDA-traj-state0.pdb b/4AA-large/train/EKDA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d05f72423871e46ce71773bbe559c99ffafc1b64 --- /dev/null +++ b/4AA-large/train/EKDA-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.642 1.449 -0.987 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.491 1.300 0.832 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 32 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 33 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 34 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 35 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 36 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 37 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 38 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 48 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 49 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 50 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 59 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT ALA A 4 15.666 9.037 0.004 1.00 0.00 O +TER 63 ALA A 4 +END diff --git a/4AA-large/train/EKEH-traj-arrays.npz b/4AA-large/train/EKEH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c42aa1d51249d550ed741ef09499345186decf2d --- /dev/null +++ b/4AA-large/train/EKEH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d0d85b8872cb191fbda210ba4a24f0399050c43a3b9ddf5a7d565907993b83ac +size 120701637 diff --git a/4AA-large/train/EKEH-traj-state0.pdb b/4AA-large/train/EKEH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e98bf5ed94fd97f1a4f87b40cc958e7dc42d761d --- /dev/null +++ b/4AA-large/train/EKEH-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.500 1.300 0.840 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.644 1.451 -0.989 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 32 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 33 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 34 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 35 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 36 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 37 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 38 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 48 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 49 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 50 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 51 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 52 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 53 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 63 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 64 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 65 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 66 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 67 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 68 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 69 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 70 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT HIS A 4 15.662 9.062 0.070 1.00 0.00 O +TER 73 HIS A 4 +END diff --git a/4AA-large/train/EKES-traj-arrays.npz b/4AA-large/train/EKES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5e39ff71e6701e04d16f6724c3ba2fe66a865591 --- /dev/null +++ b/4AA-large/train/EKES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ffdcc36d418cac1b76e4b905a9bd3c567ac2eae3922e978fb11e07caccdf8328 +size 110699097 diff --git a/4AA-large/train/EKES-traj-state0.pdb b/4AA-large/train/EKES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..69e2f5b2f13fd518d7c8f2076557d7010271842f --- /dev/null +++ b/4AA-large/train/EKES-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.499 1.306 0.842 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.631 1.459 -0.982 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 32 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 33 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 34 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 35 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 36 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 37 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 38 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 48 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 49 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 50 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 51 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 52 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 53 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 63 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 64 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT SER A 4 15.666 9.049 0.037 1.00 0.00 O +TER 67 SER A 4 +END diff --git a/4AA-large/train/EKLL-traj-arrays.npz b/4AA-large/train/EKLL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..60e9bf2c43ae6e3bb238190a6d808ef1279c6f1e --- /dev/null +++ b/4AA-large/train/EKLL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:25ee84b261443edbb38d79db49cdd6d996e2cf2bea00013f5800cd28be606ee3 +size 130727233 diff --git a/4AA-large/train/EKLL-traj-state0.pdb b/4AA-large/train/EKLL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..61afc50e3af3cd69d800699f2d4c8e367d248605 --- /dev/null +++ b/4AA-large/train/EKLL-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.632 1.450 -0.981 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.503 1.290 0.840 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 32 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 33 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 34 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 35 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 36 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 37 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 38 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 50 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 51 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 52 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 53 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 54 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 56 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 57 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 67 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 68 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 69 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 70 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 71 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 72 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 73 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 74 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 75 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 76 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT LEU A 4 15.666 9.065 0.048 1.00 0.00 O +TER 79 LEU A 4 +END diff --git a/4AA-large/train/EKNF-traj-arrays.npz b/4AA-large/train/EKNF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..66f74221a88f295f2e24ac5b47b90a01434c2765 --- /dev/null +++ b/4AA-large/train/EKNF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:09853308f3c359a84951c38b2e310dccb2726ddd6541e4b07bc19137f2b0190b +size 124049302 diff --git a/4AA-large/train/EKNF-traj-state0.pdb b/4AA-large/train/EKNF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8c9f0665094a775e1639f1238e3162352318b55c --- /dev/null +++ b/4AA-large/train/EKNF-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.646 1.441 -0.989 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.489 1.309 0.832 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 32 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 33 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 34 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 35 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 36 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 37 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 38 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 48 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 49 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 50 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 51 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 52 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 62 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 63 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 64 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 65 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 66 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 67 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 68 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 69 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 70 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 71 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 72 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT PHE A 4 15.661 9.068 0.065 1.00 0.00 O +TER 75 PHE A 4 +END diff --git a/4AA-large/train/EKPI-traj-arrays.npz b/4AA-large/train/EKPI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..17e08bf1161c502825832625d157b725e5e840a5 --- /dev/null +++ b/4AA-large/train/EKPI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1c2914aebd1636587642241e2b636051ee6130f78680a1db16c38c51b6c64deb +size 122460419 diff --git a/4AA-large/train/EKPI-traj-state0.pdb b/4AA-large/train/EKPI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d4f4f2c87aa8f5975eee45f446d1db29c418235a --- /dev/null +++ b/4AA-large/train/EKPI-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.491 1.309 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.639 1.441 -0.985 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 32 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 33 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 34 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 35 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 36 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 37 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 38 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 42 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 43 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 44 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 45 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 46 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 47 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 48 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 49 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 50 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 51 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 52 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 53 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 54 N ILE A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 55 H ILE A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 56 CA ILE A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 57 HA ILE A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 58 CB ILE A 4 8.641 9.861 -2.587 1.00 0.00 C +ATOM 59 HB ILE A 4 8.055 8.945 -2.671 1.00 0.00 H +ATOM 60 CG2 ILE A 4 8.252 10.597 -1.309 1.00 0.00 C +ATOM 61 HG21 ILE A 4 8.837 11.513 -1.224 1.00 0.00 H +ATOM 62 HG22 ILE A 4 7.191 10.845 -1.341 1.00 0.00 H +ATOM 63 HG23 ILE A 4 8.449 9.959 -0.447 1.00 0.00 H +ATOM 64 CG1 ILE A 4 8.364 10.754 -3.792 1.00 0.00 C +ATOM 65 HG12 ILE A 4 8.949 11.670 -3.708 1.00 0.00 H +ATOM 66 HG13 ILE A 4 8.642 10.228 -4.705 1.00 0.00 H +ATOM 67 CD1 ILE A 4 6.880 11.101 -3.837 1.00 0.00 C +ATOM 68 HD11 ILE A 4 6.601 11.627 -2.924 1.00 0.00 H +ATOM 69 HD12 ILE A 4 6.681 11.739 -4.698 1.00 0.00 H +ATOM 70 HD13 ILE A 4 6.294 10.185 -3.921 1.00 0.00 H +ATOM 71 C ILE A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 72 O ILE A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 73 OXT ILE A 4 10.714 11.498 -3.529 1.00 0.00 O +TER 74 ILE A 4 +END diff --git a/4AA-large/train/ELGY-traj-arrays.npz b/4AA-large/train/ELGY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d4933bcadd2594f551e1bae78c4b7e7b04777d49 --- /dev/null +++ b/4AA-large/train/ELGY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5981f073745da4e450a6c252f3638942ae2072aa1b8300e51001dc4398a0091a +size 109073351 diff --git a/4AA-large/train/ELGY-traj-state0.pdb b/4AA-large/train/ELGY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6efe57b46d9a732d7c091d1c8ed59b14e51cb775 --- /dev/null +++ b/4AA-large/train/ELGY-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.496 1.296 0.835 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.648 1.450 -0.991 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 28 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 29 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 30 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 31 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 32 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 34 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 42 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 43 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 44 N TYR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 45 H TYR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 46 CA TYR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 47 HA TYR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 48 CB TYR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 49 HB2 TYR A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 50 HB3 TYR A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 51 CG TYR A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 52 CD1 TYR A 4 16.620 6.312 -2.227 1.00 0.00 C +ATOM 53 HD1 TYR A 4 16.096 5.839 -3.058 1.00 0.00 H +ATOM 54 CE1 TYR A 4 18.019 6.315 -2.193 1.00 0.00 C +ATOM 55 HE1 TYR A 4 18.585 5.844 -2.997 1.00 0.00 H +ATOM 56 CZ TYR A 4 18.692 6.923 -1.126 1.00 0.00 C +ATOM 57 OH TYR A 4 20.051 6.926 -1.092 1.00 0.00 O +ATOM 58 HH TYR A 4 20.446 6.484 -1.848 1.00 0.00 H +ATOM 59 CE2 TYR A 4 17.965 7.528 -0.094 1.00 0.00 C +ATOM 60 HE2 TYR A 4 18.489 8.001 0.737 1.00 0.00 H +ATOM 61 CD2 TYR A 4 16.565 7.525 -0.128 1.00 0.00 C +ATOM 62 HD2 TYR A 4 15.999 7.996 0.676 1.00 0.00 H +ATOM 63 C TYR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 64 O TYR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 65 OXT TYR A 4 15.689 8.995 0.076 1.00 0.00 O +TER 66 TYR A 4 +END diff --git a/4AA-large/train/ELIL-traj-arrays.npz b/4AA-large/train/ELIL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7bbfe59f5949db1d04fe14cff912183f04926fc6 --- /dev/null +++ b/4AA-large/train/ELIL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9c7824125d4a6fe6e4e7f6bb9e8af3d7d316b32b37f6de5bc9abd8bfe54cbc6c +size 125680477 diff --git a/4AA-large/train/ELIL-traj-state0.pdb b/4AA-large/train/ELIL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2682a52e276fcf5530cd8b58e3d69b8accdcc863 --- /dev/null +++ b/4AA-large/train/ELIL-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.483 1.309 0.826 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.644 1.441 -0.988 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 28 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 29 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 30 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 31 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 32 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 34 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 42 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 43 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 44 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 45 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 46 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 47 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 48 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 49 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 50 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 51 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 52 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 53 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 54 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 66 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 67 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 68 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 69 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 70 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 71 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 72 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 73 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LEU A 4 15.666 9.062 0.048 1.00 0.00 O +TER 76 LEU A 4 +END diff --git a/4AA-large/train/ELLS-traj-arrays.npz b/4AA-large/train/ELLS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4fc85460b571b90d126bf43909124e25d491a2f6 --- /dev/null +++ b/4AA-large/train/ELLS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7876dc079b4deed37df37d438eb6ddc8839f1ac6d90a7fbddfe9beb126e00e32 +size 112371434 diff --git a/4AA-large/train/ELLS-traj-state0.pdb b/4AA-large/train/ELLS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..636b87f5a79a97c31c67e0b38234b8bcf659c74f --- /dev/null +++ b/4AA-large/train/ELLS-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.496 1.304 0.838 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.641 1.438 -0.987 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 28 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 29 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 30 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 31 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 32 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 34 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 47 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 48 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 49 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 50 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 53 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 64 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 65 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT SER A 4 15.666 9.052 0.042 1.00 0.00 O +TER 68 SER A 4 +END diff --git a/4AA-large/train/ELSV-traj-arrays.npz b/4AA-large/train/ELSV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7ea30dc6fb0fb5fbfb612102745df97f055bc8f1 --- /dev/null +++ b/4AA-large/train/ELSV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a61c02a6352a6b887259187035d70df581573218dd0bcde0eb4c39923756c255 +size 107406233 diff --git a/4AA-large/train/ELSV-traj-state0.pdb b/4AA-large/train/ELSV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c8b4aa20871c054b50cc5173a9edd3d896b0c67c --- /dev/null +++ b/4AA-large/train/ELSV-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.498 1.312 0.841 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.642 1.440 -0.987 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 28 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 29 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 30 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 31 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 32 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 34 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 45 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 46 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 55 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 56 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 57 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 58 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 61 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT VAL A 4 15.666 9.050 0.059 1.00 0.00 O +TER 65 VAL A 4 +END diff --git a/4AA-large/train/ELYA-traj-arrays.npz b/4AA-large/train/ELYA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..58b7cf080c7641b9832d4c655ca11be4a51244ca --- /dev/null +++ b/4AA-large/train/ELYA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a7f5eefadfde9e4a38f0cca6b5453cd46da38ec0071931573b5bed127c156912 +size 113976577 diff --git a/4AA-large/train/ELYA-traj-state0.pdb b/4AA-large/train/ELYA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..75205f45121b095f4b7f7b766b20c6d010f2af2b --- /dev/null +++ b/4AA-large/train/ELYA-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.644 1.442 -0.989 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.494 1.306 0.836 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 28 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 29 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 30 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 31 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 32 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 34 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 45 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 46 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 47 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 48 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 49 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 50 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 51 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 52 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 53 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 54 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 55 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 56 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 65 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ALA A 4 15.666 9.032 -0.022 1.00 0.00 O +TER 69 ALA A 4 +END diff --git a/4AA-large/train/EMND-traj-arrays.npz b/4AA-large/train/EMND-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..222864d0cbec5f56f467da3987d7991f190aeede --- /dev/null +++ b/4AA-large/train/EMND-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1198b68bbe4f33a26f05ab542d60ae79552b0d731dab543a7e24e4cf22680e13 +size 102411170 diff --git a/4AA-large/train/EMND-traj-state0.pdb b/4AA-large/train/EMND-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eae5ef0a7d55617906ecc238519a6d5b5956a767 --- /dev/null +++ b/4AA-large/train/EMND-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.312 0.836 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.647 1.433 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 29 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 30 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 31 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 32 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 33 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 43 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 44 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 45 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 46 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 47 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 57 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 58 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 59 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ASP A 4 15.664 9.063 0.084 1.00 0.00 O +TER 62 ASP A 4 +END diff --git a/4AA-large/train/ENCL-traj-arrays.npz b/4AA-large/train/ENCL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..14edafe24298fd6efcac441fc65781df059e146a --- /dev/null +++ b/4AA-large/train/ENCL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:29acb286af6fb9bc11b87f736d6cad04eeb11dae3e42ba8cf43d063144dee674 +size 104051992 diff --git a/4AA-large/train/ENCL-traj-state0.pdb b/4AA-large/train/ENCL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..379facd6b147387e93f4bca2ed7d1a8c12d51458 --- /dev/null +++ b/4AA-large/train/ENCL-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.649 1.445 -0.992 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.487 1.306 0.830 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 26 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 27 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 28 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 29 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 30 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 40 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 41 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 53 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 54 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 55 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 56 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 57 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 58 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 59 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT LEU A 4 15.666 9.062 0.051 1.00 0.00 O +TER 63 LEU A 4 +END diff --git a/4AA-large/train/ENCQ-traj-arrays.npz b/4AA-large/train/ENCQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1b8cfef548d0f26c83b276dcc8c7a66c036e2a8b --- /dev/null +++ b/4AA-large/train/ENCQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:673c44b230665d55b5a738966a2a26294d6c01d4a0b37dd3ccd957a7a3d978b7 +size 100747387 diff --git a/4AA-large/train/ENCQ-traj-state0.pdb b/4AA-large/train/ENCQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..da6b6e1c65620b732b3f1aa041e9eafddb6655aa --- /dev/null +++ b/4AA-large/train/ENCQ-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.645 1.448 -0.989 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.498 1.299 0.838 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 26 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 27 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 28 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 29 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 30 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 40 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 41 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 53 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 54 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 55 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 56 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 57 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 58 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT GLN A 4 15.666 9.052 0.059 1.00 0.00 O +TER 61 GLN A 4 +END diff --git a/4AA-large/train/ENDS-traj-arrays.npz b/4AA-large/train/ENDS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2595cd01815530f605036645e03a1379879dcec6 --- /dev/null +++ b/4AA-large/train/ENDS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1a331e62d55078afbef3a83c0fff1d0e534a189ea493ab7f0475d15dda953d0d +size 92383093 diff --git a/4AA-large/train/ENDS-traj-state0.pdb b/4AA-large/train/ENDS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c27dfc92bee720fee2d06732308192cfa4676a03 --- /dev/null +++ b/4AA-large/train/ENDS-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-15 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.630 1.441 -0.979 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.506 1.304 0.848 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 26 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 27 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 28 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 29 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 30 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 40 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 41 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 42 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 52 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 53 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT SER A 4 15.666 9.052 0.033 1.00 0.00 O +TER 56 SER A 4 +END diff --git a/4AA-large/train/ENGS-traj-arrays.npz b/4AA-large/train/ENGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf43c46373b5fba33bf6f9a322d413d782c6ecd6 --- /dev/null +++ b/4AA-large/train/ENGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5beb5ae973e7be5c03415894eb3614be082aec16077d62fd4589b05e1bc0a830 +size 84116717 diff --git a/4AA-large/train/ENGS-traj-state0.pdb b/4AA-large/train/ENGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b31e38eaac207aedba1b32ebb6cbd4633573a896 --- /dev/null +++ b/4AA-large/train/ENGS-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.494 1.310 0.837 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.640 1.444 -0.986 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 26 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 27 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 28 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 29 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 30 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 37 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 38 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 39 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 40 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 41 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 42 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 43 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 44 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 45 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 46 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 47 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 48 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 49 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 50 OXT SER A 4 15.694 8.978 0.052 1.00 0.00 O +TER 51 SER A 4 +END diff --git a/4AA-large/train/ENHV-traj-arrays.npz b/4AA-large/train/ENHV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..565ad2dc4986f6e35da8cbe72c1803094909d87c --- /dev/null +++ b/4AA-large/train/ENHV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:448de9ae4745dc92ef5b10506addb611a732c1b77997a85926dfa1641874c9ea +size 109010929 diff --git a/4AA-large/train/ENHV-traj-state0.pdb b/4AA-large/train/ENHV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..80570c0372abc2241c0a20fe283a9b5d2bebd46c --- /dev/null +++ b/4AA-large/train/ENHV-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.646 1.438 -0.989 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.493 1.306 0.836 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 26 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 27 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 28 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 29 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 30 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 40 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 41 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 42 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 43 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 44 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 45 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 46 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 47 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 56 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 57 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 58 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 59 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 62 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT VAL A 4 15.667 9.054 0.027 1.00 0.00 O +TER 66 VAL A 4 +END diff --git a/4AA-large/train/ENKE-traj-arrays.npz b/4AA-large/train/ENKE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2f6660faf5ae8158b223910e7ed200ad774a4be1 --- /dev/null +++ b/4AA-large/train/ENKE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fdec37d08f78bcbe803e10b043b8a54c88f38f1fec12879ec3238b9898848cce +size 115695719 diff --git a/4AA-large/train/ENKE-traj-state0.pdb b/4AA-large/train/ENKE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..772a713639a235cdadc3394a2cdcaad320ec6b81 --- /dev/null +++ b/4AA-large/train/ENKE-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.647 1.439 -0.990 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.494 1.315 0.839 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 26 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 27 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 28 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 29 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 30 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 43 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 46 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 47 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 48 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 49 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 50 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 51 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 52 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 64 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 65 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 66 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 67 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT GLU A 4 15.666 9.053 0.046 1.00 0.00 O +TER 70 GLU A 4 +END diff --git a/4AA-large/train/ENLR-traj-arrays.npz b/4AA-large/train/ENLR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..03833a660ac26c63dcf707e7ea828cbcabc1c207 --- /dev/null +++ b/4AA-large/train/ENLR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b26777458e54ef63e3dd583a262a32a38fc65729e99b948e592e5d805131da63 +size 125710861 diff --git a/4AA-large/train/ENLR-traj-state0.pdb b/4AA-large/train/ENLR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1ee07c4553fa2f7db2665cdc37d4540c75199d11 --- /dev/null +++ b/4AA-large/train/ENLR-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.646 1.443 -0.990 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.491 1.305 0.833 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 26 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 27 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 28 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 29 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 30 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 42 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 43 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 44 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 45 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 46 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 48 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 65 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 66 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 67 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 68 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 69 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 70 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 71 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 72 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 73 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT ARG A 4 15.665 9.055 0.055 1.00 0.00 O +TER 76 ARG A 4 +END diff --git a/4AA-large/train/ENRH-traj-arrays.npz b/4AA-large/train/ENRH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6891b9892fe48dd7db15b362f0fe014a9f8e3376 --- /dev/null +++ b/4AA-large/train/ENRH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d4308c780780e5b24cdf3d2161ee9556a9e3bb4aaea41bb0191f3a988a631047 +size 122268083 diff --git a/4AA-large/train/ENRH-traj-state0.pdb b/4AA-large/train/ENRH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e1086d27ed6cad12be6a3cffd73ca4aefb22b7c7 --- /dev/null +++ b/4AA-large/train/ENRH-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.490 1.303 0.831 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.647 1.444 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 26 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 27 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 28 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 29 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 30 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 43 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 46 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 47 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 48 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 49 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 50 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 51 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 52 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 53 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 54 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 64 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 65 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 66 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 67 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 68 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 69 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 70 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 71 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT HIS A 4 15.663 9.061 0.060 1.00 0.00 O +TER 74 HIS A 4 +END diff --git a/4AA-large/train/ENTV-traj-arrays.npz b/4AA-large/train/ENTV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3521f16a69b1c9400589740704f444520592f84d --- /dev/null +++ b/4AA-large/train/ENTV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3c1936b0687ab799933002db69a4dddc3c9c815c3d8eda1e4c883feb839f8e4d +size 104072714 diff --git a/4AA-large/train/ENTV-traj-state0.pdb b/4AA-large/train/ENTV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..719780b66f0321e887f0515c052d18b80f81a58a --- /dev/null +++ b/4AA-large/train/ENTV-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.637 1.446 -0.983 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.498 1.305 0.840 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 26 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 27 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 28 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 29 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 30 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 38 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 39 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 40 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 41 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 42 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 43 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 44 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 53 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 54 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 55 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 56 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 59 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT VAL A 4 15.666 9.049 0.062 1.00 0.00 O +TER 63 VAL A 4 +END diff --git a/4AA-large/train/ENYG-traj-arrays.npz b/4AA-large/train/ENYG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..72f11e621917eef33f7a9caf02100952e10d308d --- /dev/null +++ b/4AA-large/train/ENYG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c6a1ed69c99c7baf4f6f3b6d13de23abb2c593356412d267826aa8a9dfc4ca4f +size 100658231 diff --git a/4AA-large/train/ENYG-traj-state0.pdb b/4AA-large/train/ENYG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bef091835693c9df78970d1522401c5fd17f14c7 --- /dev/null +++ b/4AA-large/train/ENYG-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.496 1.316 0.841 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.637 1.440 -0.983 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 26 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 27 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 28 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 29 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 30 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 40 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 41 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 42 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 43 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 44 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 45 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 46 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 47 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 48 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 49 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 50 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 51 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 58 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 59 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 60 OXT GLY A 4 15.647 9.041 -0.045 1.00 0.00 O +TER 61 GLY A 4 +END diff --git a/4AA-large/train/EPDK-traj-arrays.npz b/4AA-large/train/EPDK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf95e06bbdff90638dd924a08a13a96efbe0d4e0 --- /dev/null +++ b/4AA-large/train/EPDK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:27e2e6ed2236c4300e457ad1d275eaee48deeafa47f0e028543f9b2d4656e801 +size 110764209 diff --git a/4AA-large/train/EPDK-traj-state0.pdb b/4AA-large/train/EPDK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..39b56a77903b060abee11802d7a7717191b7c3d8 --- /dev/null +++ b/4AA-large/train/EPDK-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.488 1.297 0.827 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.649 1.446 -0.992 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 20 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 21 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 22 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 23 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 24 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 25 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 26 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 27 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 28 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 29 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 30 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 31 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 32 N ASP A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 33 H ASP A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 34 CA ASP A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 35 HA ASP A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 36 CB ASP A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 37 HB2 ASP A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 38 HB3 ASP A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 39 CG ASP A 3 10.528 0.453 3.839 1.00 0.00 C +ATOM 40 OD1 ASP A 3 9.891 0.455 4.926 1.00 0.00 O +ATOM 41 OD2 ASP A 3 11.689 -0.006 3.670 1.00 0.00 O +ATOM 42 C ASP A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 43 O ASP A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 44 N LYS A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 45 H LYS A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 46 CA LYS A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 47 HA LYS A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 48 CB LYS A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 49 HB2 LYS A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 50 HB3 LYS A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 51 CG LYS A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 52 HG2 LYS A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 53 HG3 LYS A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 54 CD LYS A 4 16.307 5.155 3.562 1.00 0.00 C +ATOM 55 HD2 LYS A 4 15.959 5.659 2.660 1.00 0.00 H +ATOM 56 HD3 LYS A 4 15.910 5.666 4.439 1.00 0.00 H +ATOM 57 CE LYS A 4 17.831 5.185 3.604 1.00 0.00 C +ATOM 58 HE2 LYS A 4 18.180 4.682 4.507 1.00 0.00 H +ATOM 59 HE3 LYS A 4 18.230 4.674 2.728 1.00 0.00 H +ATOM 60 NZ LYS A 4 18.294 6.580 3.611 1.00 0.00 N +ATOM 61 HZ1 LYS A 4 17.926 7.053 4.424 1.00 0.00 H +ATOM 62 HZ2 LYS A 4 19.304 6.599 3.640 1.00 0.00 H +ATOM 63 HZ3 LYS A 4 17.972 7.046 2.775 1.00 0.00 H +ATOM 64 C LYS A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 65 O LYS A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 66 OXT LYS A 4 15.656 1.598 4.731 1.00 0.00 O +TER 67 LYS A 4 +END diff --git a/4AA-large/train/EPGA-traj-arrays.npz b/4AA-large/train/EPGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b4dbc437476c4ff909e6bafc392164aa8968f813 --- /dev/null +++ b/4AA-large/train/EPGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dbc26da3616a2094c6ec5dab366cd80ab9572ff7cf24c53a25bc1eff26413824 +size 82470875 diff --git a/4AA-large/train/EPGA-traj-state0.pdb b/4AA-large/train/EPGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c9849dde4c064e8962eae48fb7f6ab5abc09076 --- /dev/null +++ b/4AA-large/train/EPGA-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.652 1.438 -0.994 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.490 1.300 0.831 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 20 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 21 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 22 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 23 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 24 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 25 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 26 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 27 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 28 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 29 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 30 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 31 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 32 N GLY A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 33 H GLY A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 34 CA GLY A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 35 HA2 GLY A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 36 HA3 GLY A 3 9.909 1.488 2.574 1.00 0.00 H +ATOM 37 C GLY A 3 11.670 2.699 2.445 1.00 0.00 C +ATOM 38 O GLY A 3 12.179 3.278 1.488 1.00 0.00 O +ATOM 39 N ALA A 4 12.387 2.176 3.442 1.00 0.00 N +ATOM 40 H ALA A 4 11.923 1.710 4.208 1.00 0.00 H +ATOM 41 CA ALA A 4 13.834 2.254 3.466 1.00 0.00 C +ATOM 42 HA ALA A 4 14.240 1.756 2.586 1.00 0.00 H +ATOM 43 CB ALA A 4 14.306 3.704 3.468 1.00 0.00 C +ATOM 44 HB1 ALA A 4 13.914 4.214 4.348 1.00 0.00 H +ATOM 45 HB2 ALA A 4 15.395 3.733 3.486 1.00 0.00 H +ATOM 46 HB3 ALA A 4 13.945 4.205 2.569 1.00 0.00 H +ATOM 47 C ALA A 4 14.398 1.581 4.709 1.00 0.00 C +ATOM 48 O ALA A 4 13.647 1.063 5.533 1.00 0.00 O +ATOM 49 OXT ALA A 4 15.683 1.665 4.663 1.00 0.00 O +TER 50 ALA A 4 +END diff --git a/4AA-large/train/EPHE-traj-arrays.npz b/4AA-large/train/EPHE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..895fafda1deb799067ec71b7e0bc22baa523cca7 --- /dev/null +++ b/4AA-large/train/EPHE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:62ac95b64ffbb77e00dfdb7d794169902972545f41f3d7921f91bb2f8bb0974b +size 107422150 diff --git a/4AA-large/train/EPHE-traj-state0.pdb b/4AA-large/train/EPHE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c3cd20997b298f422a04dfc8d12f6affbbf8093 --- /dev/null +++ b/4AA-large/train/EPHE-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.648 1.437 -0.991 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.486 1.305 0.828 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 20 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 21 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 22 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 23 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 24 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 25 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 26 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 27 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 28 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 29 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 30 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 31 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 32 N HIS A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 33 H HIS A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 34 CA HIS A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 35 HA HIS A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 36 CB HIS A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 37 HB2 HIS A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 38 HB3 HIS A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 39 CG HIS A 3 10.461 0.333 3.787 1.00 0.00 C +ATOM 40 ND1 HIS A 3 10.261 -1.026 4.001 1.00 0.00 N +ATOM 41 CE1 HIS A 3 10.930 -1.371 5.085 1.00 0.00 C +ATOM 42 HE1 HIS A 3 10.909 -2.404 5.433 1.00 0.00 H +ATOM 43 NE2 HIS A 3 11.537 -0.315 5.566 1.00 0.00 N +ATOM 44 HE2 HIS A 3 12.117 -0.306 6.393 1.00 0.00 H +ATOM 45 CD2 HIS A 3 11.271 0.769 4.788 1.00 0.00 C +ATOM 46 HD2 HIS A 3 11.698 1.739 5.042 1.00 0.00 H +ATOM 47 C HIS A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 48 O HIS A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 49 N GLU A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 50 H GLU A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 51 CA GLU A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 52 HA GLU A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 53 CB GLU A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 54 HB2 GLU A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 55 HB3 GLU A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 56 CG GLU A 4 15.812 3.708 3.554 1.00 0.00 C +ATOM 57 HG2 GLU A 4 16.160 3.205 4.456 1.00 0.00 H +ATOM 58 HG3 GLU A 4 16.210 3.197 2.678 1.00 0.00 H +ATOM 59 CD GLU A 4 16.293 5.157 3.562 1.00 0.00 C +ATOM 60 OE1 GLU A 4 16.443 5.708 4.685 1.00 0.00 O +ATOM 61 OE2 GLU A 4 16.505 5.699 2.444 1.00 0.00 O +ATOM 62 C GLU A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 63 O GLU A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 64 OXT GLU A 4 15.656 1.610 4.739 1.00 0.00 O +TER 65 GLU A 4 +END diff --git a/4AA-large/train/EPHP-traj-arrays.npz b/4AA-large/train/EPHP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..67b853686a361205333632fda75e34aa9ea25b66 --- /dev/null +++ b/4AA-large/train/EPHP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:353c889c05503aaa5fee7b0f374027659c0a9f1a326927e83a7af5e66a0a36a9 +size 105864869 diff --git a/4AA-large/train/EPHP-traj-state0.pdb b/4AA-large/train/EPHP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..569d2907e07c13f08338943b455ba5b9fbd2d2a9 --- /dev/null +++ b/4AA-large/train/EPHP-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.648 1.442 -0.992 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.487 1.295 0.827 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 20 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 21 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 22 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 23 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 24 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 25 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 26 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 27 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 28 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 29 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 30 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 31 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 32 N HIS A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 33 H HIS A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 34 CA HIS A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 35 HA HIS A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 36 CB HIS A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 37 HB2 HIS A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 38 HB3 HIS A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 39 CG HIS A 3 10.461 0.333 3.787 1.00 0.00 C +ATOM 40 ND1 HIS A 3 10.261 -1.026 4.001 1.00 0.00 N +ATOM 41 CE1 HIS A 3 10.930 -1.371 5.085 1.00 0.00 C +ATOM 42 HE1 HIS A 3 10.909 -2.404 5.433 1.00 0.00 H +ATOM 43 NE2 HIS A 3 11.537 -0.315 5.566 1.00 0.00 N +ATOM 44 HE2 HIS A 3 12.117 -0.306 6.393 1.00 0.00 H +ATOM 45 CD2 HIS A 3 11.271 0.769 4.788 1.00 0.00 C +ATOM 46 HD2 HIS A 3 11.698 1.739 5.042 1.00 0.00 H +ATOM 47 C HIS A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 48 O HIS A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 49 N PRO A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 50 CD PRO A 4 11.732 1.483 4.583 1.00 0.00 C +ATOM 51 HD2 PRO A 4 11.481 0.463 4.294 1.00 0.00 H +ATOM 52 HD3 PRO A 4 10.822 2.016 4.858 1.00 0.00 H +ATOM 53 CG PRO A 4 12.774 1.536 5.661 1.00 0.00 C +ATOM 54 HG2 PRO A 4 12.759 0.598 6.216 1.00 0.00 H +ATOM 55 HG3 PRO A 4 12.565 2.362 6.341 1.00 0.00 H +ATOM 56 CB PRO A 4 14.093 1.739 4.955 1.00 0.00 C +ATOM 57 HB2 PRO A 4 14.636 0.794 4.931 1.00 0.00 H +ATOM 58 HB3 PRO A 4 14.680 2.481 5.497 1.00 0.00 H +ATOM 59 CA PRO A 4 13.824 2.231 3.505 1.00 0.00 C +ATOM 60 HA PRO A 4 14.173 3.264 3.524 1.00 0.00 H +ATOM 61 C PRO A 4 14.439 1.511 2.314 1.00 0.00 C +ATOM 62 O PRO A 4 13.723 1.022 1.443 1.00 0.00 O +ATOM 63 OXT PRO A 4 15.722 1.552 2.430 1.00 0.00 O +TER 64 PRO A 4 +END diff --git a/4AA-large/train/EPIY-traj-arrays.npz b/4AA-large/train/EPIY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..67c6ec0f87317eb983eef4f38ea5d7a2076037f1 --- /dev/null +++ b/4AA-large/train/EPIY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d370a7381da008f156ad6f4b72817e09a97ea1942d76adc8d57326dbab198d50 +size 120751520 diff --git a/4AA-large/train/EPIY-traj-state0.pdb b/4AA-large/train/EPIY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a7cf0ce0c21bfa04ae977ce4c7d04f2f483ee24f --- /dev/null +++ b/4AA-large/train/EPIY-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.483 1.299 0.824 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.447 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 20 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 21 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 22 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 23 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 24 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 25 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 26 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 27 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 28 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 29 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 30 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 31 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 32 N ILE A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 33 H ILE A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 34 CA ILE A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 35 HA ILE A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 36 CB ILE A 3 9.809 1.064 2.587 1.00 0.00 C +ATOM 37 HB ILE A 3 8.729 0.947 2.671 1.00 0.00 H +ATOM 38 CG2 ILE A 3 10.296 0.389 1.309 1.00 0.00 C +ATOM 39 HG21 ILE A 3 11.376 0.505 1.224 1.00 0.00 H +ATOM 40 HG22 ILE A 3 10.046 -0.672 1.341 1.00 0.00 H +ATOM 41 HG23 ILE A 3 9.812 0.849 0.447 1.00 0.00 H +ATOM 42 CG1 ILE A 3 10.486 0.420 3.792 1.00 0.00 C +ATOM 43 HG12 ILE A 3 11.566 0.536 3.708 1.00 0.00 H +ATOM 44 HG13 ILE A 3 10.139 0.902 4.705 1.00 0.00 H +ATOM 45 CD1 ILE A 3 10.137 -1.064 3.837 1.00 0.00 C +ATOM 46 HD11 ILE A 3 10.484 -1.548 2.924 1.00 0.00 H +ATOM 47 HD12 ILE A 3 10.620 -1.526 4.698 1.00 0.00 H +ATOM 48 HD13 ILE A 3 9.057 -1.182 3.921 1.00 0.00 H +ATOM 49 C ILE A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 50 O ILE A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 51 N TYR A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 52 H TYR A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 53 CA TYR A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 54 HA TYR A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 55 CB TYR A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 56 HB2 TYR A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 57 HB3 TYR A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 58 CG TYR A 4 15.812 3.708 3.554 1.00 0.00 C +ATOM 59 CD1 TYR A 4 16.488 4.934 3.568 1.00 0.00 C +ATOM 60 HD1 TYR A 4 15.925 5.867 3.548 1.00 0.00 H +ATOM 61 CE1 TYR A 4 17.887 4.961 3.607 1.00 0.00 C +ATOM 62 HE1 TYR A 4 18.414 5.915 3.618 1.00 0.00 H +ATOM 63 CZ TYR A 4 18.610 3.762 3.632 1.00 0.00 C +ATOM 64 OH TYR A 4 19.969 3.788 3.670 1.00 0.00 O +ATOM 65 HH TYR A 4 20.327 4.679 3.676 1.00 0.00 H +ATOM 66 CE2 TYR A 4 17.934 2.536 3.619 1.00 0.00 C +ATOM 67 HE2 TYR A 4 18.497 1.603 3.638 1.00 0.00 H +ATOM 68 CD2 TYR A 4 16.535 2.509 3.580 1.00 0.00 C +ATOM 69 HD2 TYR A 4 16.008 1.555 3.569 1.00 0.00 H +ATOM 70 C TYR A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 71 O TYR A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 72 OXT TYR A 4 15.653 1.575 4.731 1.00 0.00 O +TER 73 TYR A 4 +END diff --git a/4AA-large/train/EPSH-traj-arrays.npz b/4AA-large/train/EPSH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dfd2e61e196a725a8278b5ba853c67331bd35e48 --- /dev/null +++ b/4AA-large/train/EPSH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e50097caa55b738913b90232fc2679ecf270ec7dad6cbff9ccd1756b43e6f06c +size 100746961 diff --git a/4AA-large/train/EPSH-traj-state0.pdb b/4AA-large/train/EPSH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0563c9e94e740cdcb9f10128aad07323099b82ba --- /dev/null +++ b/4AA-large/train/EPSH-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.303 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.643 1.430 -0.987 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 20 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 21 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 22 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 23 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 24 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 25 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 26 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 27 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 28 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 29 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 30 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 31 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 32 N SER A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 33 H SER A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 34 CA SER A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 35 HA SER A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 36 CB SER A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 37 HB2 SER A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 38 HB3 SER A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 39 OG SER A 3 10.484 0.492 3.762 1.00 0.00 O +ATOM 40 HG SER A 3 10.279 -0.445 3.813 1.00 0.00 H +ATOM 41 C SER A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 42 O SER A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 43 N HIS A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 44 H HIS A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 45 CA HIS A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 46 HA HIS A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 47 CB HIS A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 48 HB2 HIS A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 49 HB3 HIS A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 50 CG HIS A 4 15.802 3.853 3.553 1.00 0.00 C +ATOM 51 ND1 HIS A 4 16.397 5.109 3.565 1.00 0.00 N +ATOM 52 CE1 HIS A 4 17.706 4.940 3.602 1.00 0.00 C +ATOM 53 HE1 HIS A 4 18.367 5.806 3.617 1.00 0.00 H +ATOM 54 NE2 HIS A 4 17.970 3.657 3.615 1.00 0.00 N +ATOM 55 HE2 HIS A 4 18.897 3.256 3.642 1.00 0.00 H +ATOM 56 CD2 HIS A 4 16.812 2.944 3.586 1.00 0.00 C +ATOM 57 HD2 HIS A 4 16.843 1.854 3.591 1.00 0.00 H +ATOM 58 C HIS A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 59 O HIS A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 60 OXT HIS A 4 15.654 1.565 4.719 1.00 0.00 O +TER 61 HIS A 4 +END diff --git a/4AA-large/train/EPVD-traj-arrays.npz b/4AA-large/train/EPVD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a0e077a3b922b802827b67c9bbf96266bbe0735f --- /dev/null +++ b/4AA-large/train/EPVD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c8b21c5bf43be1b60a292c396c08d66043140d5281b07779149ebab94d57f452 +size 100785466 diff --git a/4AA-large/train/EPVD-traj-state0.pdb b/4AA-large/train/EPVD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..048ca999a9c866f2d0cf4eaaa708aacd59a51f2e --- /dev/null +++ b/4AA-large/train/EPVD-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.643 1.434 -0.987 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.492 1.306 0.835 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 20 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 21 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 22 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 23 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 24 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 25 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 26 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 27 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 28 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 29 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 30 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 31 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 32 N VAL A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 33 H VAL A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 34 CA VAL A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 35 HA VAL A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 36 CB VAL A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 37 HB VAL A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 38 CG1 VAL A 3 10.323 0.364 1.357 1.00 0.00 C +ATOM 39 HG11 VAL A 3 11.401 0.495 1.264 1.00 0.00 H +ATOM 40 HG12 VAL A 3 10.091 -0.700 1.415 1.00 0.00 H +ATOM 41 HG13 VAL A 3 9.828 0.797 0.488 1.00 0.00 H +ATOM 42 CG2 VAL A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 43 HG21 VAL A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 44 HG22 VAL A 3 10.295 -0.609 3.896 1.00 0.00 H +ATOM 45 HG23 VAL A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 46 C VAL A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 47 O VAL A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 48 N ASP A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 49 H ASP A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 50 CA ASP A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 51 HA ASP A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 52 CB ASP A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 53 HB2 ASP A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 54 HB3 ASP A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 55 CG ASP A 4 15.829 3.708 3.555 1.00 0.00 C +ATOM 56 OD1 ASP A 4 16.436 3.714 2.451 1.00 0.00 O +ATOM 57 OD2 ASP A 4 16.373 3.724 4.691 1.00 0.00 O +ATOM 58 C ASP A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 59 O ASP A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 60 OXT ASP A 4 15.657 1.555 4.711 1.00 0.00 O +TER 61 ASP A 4 +END diff --git a/4AA-large/train/EQAL-traj-arrays.npz b/4AA-large/train/EQAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3e05c736513b866d304b08da56f909e84c7d0162 --- /dev/null +++ b/4AA-large/train/EQAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba3e37f98281d6bb0dd00956f166c29489a0d26487433c1fd8f5724b65c323c4 +size 107466785 diff --git a/4AA-large/train/EQAL-traj-state0.pdb b/4AA-large/train/EQAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..82499833633ac8f3de565a8f84a3dad0a130e41b --- /dev/null +++ b/4AA-large/train/EQAL-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.645 1.442 -0.989 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.493 1.302 0.834 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 29 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 30 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 31 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 32 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 33 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 42 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 55 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 56 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 57 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 58 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 59 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 60 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 61 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT LEU A 4 15.666 9.060 0.058 1.00 0.00 O +TER 65 LEU A 4 +END diff --git a/4AA-large/train/EQFL-traj-arrays.npz b/4AA-large/train/EQFL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6e814e7214aa2b2ab8d91397324f587b762e412a --- /dev/null +++ b/4AA-large/train/EQFL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a427571f180582e0a937aa8386e8b6689c971685bcf5f266f9b87f9d752f5e08 +size 124012469 diff --git a/4AA-large/train/EQFL-traj-state0.pdb b/4AA-large/train/EQFL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fa53e6a31ecbbb736a6253c7bee959bb597ea244 --- /dev/null +++ b/4AA-large/train/EQFL-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.644 1.442 -0.988 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.488 1.306 0.831 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 29 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 30 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 31 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 32 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 33 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 43 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 44 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 45 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 46 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 47 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 48 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 49 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 50 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 51 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 52 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 53 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 65 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 66 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 67 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 68 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 69 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 70 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 71 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 72 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT LEU A 4 15.667 9.064 0.019 1.00 0.00 O +TER 75 LEU A 4 +END diff --git a/4AA-large/train/EQGL-traj-arrays.npz b/4AA-large/train/EQGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6d8373825e702287a99e646c27bfbc3e5f1fd0b8 --- /dev/null +++ b/4AA-large/train/EQGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:12310abf5786671ed05c57216830d901b59444aa3bcf10eb3285a9e20258d9e1 +size 102476742 diff --git a/4AA-large/train/EQGL-traj-state0.pdb b/4AA-large/train/EQGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..532124b6a0175356c48d34d755fd6a3915c1d675 --- /dev/null +++ b/4AA-large/train/EQGL-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.489 1.316 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.643 1.441 -0.987 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 29 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 30 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 31 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 32 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 33 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 40 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 41 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 42 N LEU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 43 H LEU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 44 CA LEU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 45 HA LEU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 46 CB LEU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 47 HB2 LEU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 48 HB3 LEU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 49 CG LEU A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 50 HG LEU A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 51 CD1 LEU A 4 16.387 6.200 0.063 1.00 0.00 C +ATOM 52 HD11 LEU A 4 16.026 5.171 0.055 1.00 0.00 H +ATOM 53 HD12 LEU A 4 17.476 6.201 0.090 1.00 0.00 H +ATOM 54 HD13 LEU A 4 16.001 6.712 0.944 1.00 0.00 H +ATOM 55 CD2 LEU A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 56 HD21 LEU A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 57 HD22 LEU A 4 17.538 6.201 -2.400 1.00 0.00 H +ATOM 58 HD23 LEU A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 59 C LEU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 60 O LEU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 61 OXT LEU A 4 15.694 8.991 0.058 1.00 0.00 O +TER 62 LEU A 4 +END diff --git a/4AA-large/train/EQKN-traj-arrays.npz b/4AA-large/train/EQKN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b5498771e69e8eff98bc8c33f79b706bf8646f89 --- /dev/null +++ b/4AA-large/train/EQKN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:989f003d71b08ebb33e5954d61846a038d295764bf2607c6f208e469c2bcbd2c +size 119047830 diff --git a/4AA-large/train/EQKN-traj-state0.pdb b/4AA-large/train/EQKN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3b00704099614e39511b50bdbb64d451013413c8 --- /dev/null +++ b/4AA-large/train/EQKN-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.495 1.304 0.837 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.441 -0.989 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 29 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 30 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 31 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 32 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 33 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 46 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 47 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 48 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 49 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 50 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 51 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 52 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 53 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 54 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 55 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 65 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 66 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 67 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 68 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 69 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT ASN A 4 15.664 9.065 0.049 1.00 0.00 O +TER 72 ASN A 4 +END diff --git a/4AA-large/train/ERAL-traj-arrays.npz b/4AA-large/train/ERAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..420b25aafb3bb88ae7b4eb4f1d91ee42e8119500 --- /dev/null +++ b/4AA-large/train/ERAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6b19d3161b1563d8c67fecf517da66932cc42a382105a27408b2d4043a64076c +size 119152356 diff --git a/4AA-large/train/ERAL-traj-state0.pdb b/4AA-large/train/ERAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0b354e5ed50c0dd0b6ecb9a98530171d70a9db07 --- /dev/null +++ b/4AA-large/train/ERAL-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.642 1.439 -0.987 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.496 1.297 0.835 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 32 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 33 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 34 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 35 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 36 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 37 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 38 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 39 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 40 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 62 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 63 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 64 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 65 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 68 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT LEU A 4 15.666 9.060 0.058 1.00 0.00 O +TER 72 LEU A 4 +END diff --git a/4AA-large/train/ERKI-traj-arrays.npz b/4AA-large/train/ERKI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fa87f6aa2f0091a206f74a77e0c8967743d22d2b --- /dev/null +++ b/4AA-large/train/ERKI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:baf46f20b4f5cf2a02f3b200ec86e150cbd082617aa897acb1b60ae6c8f20041 +size 139077175 diff --git a/4AA-large/train/ERKI-traj-state0.pdb b/4AA-large/train/ERKI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eb252faf238ba535d7dbdf91f45c2fb11244be51 --- /dev/null +++ b/4AA-large/train/ERKI-traj-state0.pdb @@ -0,0 +1,86 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.649 1.449 -0.992 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.487 1.304 0.829 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 32 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 33 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 34 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 35 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 36 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 37 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 38 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 39 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 40 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 56 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 57 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 58 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 59 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 60 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 61 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 62 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 69 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 70 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 71 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 72 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 73 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 74 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 75 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 76 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 77 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 78 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 79 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 80 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 81 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 82 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 83 OXT ILE A 4 15.667 9.053 0.049 1.00 0.00 O +TER 84 ILE A 4 +END diff --git a/4AA-large/train/ERSA-traj-arrays.npz b/4AA-large/train/ERSA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..507a980e2f71caef3403a35176b92997dceb9721 --- /dev/null +++ b/4AA-large/train/ERSA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:de22088d8e377be12d7851c7d1d5f7968eda1b06050d9bdb026aa74c4e19a9e5 +size 105834435 diff --git a/4AA-large/train/ERSA-traj-state0.pdb b/4AA-large/train/ERSA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fe5bf9070bd23f3b179b4afb3138ad359b370920 --- /dev/null +++ b/4AA-large/train/ERSA-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.304 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.644 1.444 -0.988 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 32 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 33 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 34 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 35 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 36 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 37 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 38 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 39 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 40 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 50 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 51 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ALA A 4 15.666 9.033 0.017 1.00 0.00 O +TER 64 ALA A 4 +END diff --git a/4AA-large/train/ERVW-traj-arrays.npz b/4AA-large/train/ERVW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e815640495ddd27e632479863add38771167aa0b --- /dev/null +++ b/4AA-large/train/ERVW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b9fc20c79ef9793df66438760400ff7739ff9e6ef8e296f812ed1d73d7e6560 +size 137388791 diff --git a/4AA-large/train/ERVW-traj-state0.pdb b/4AA-large/train/ERVW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e58c8714154f8273675d66ef9ee90c94470e23e --- /dev/null +++ b/4AA-large/train/ERVW-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.645 1.444 -0.989 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.491 1.304 0.833 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 32 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 33 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 34 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 35 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 36 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 37 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 38 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 39 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 40 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 49 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 50 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 51 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 52 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 53 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 54 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 55 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 56 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 66 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 67 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 68 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 69 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 70 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 71 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 72 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 73 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 74 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 75 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 76 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 77 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 78 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 79 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 80 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 81 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 82 OXT TRP A 4 15.656 9.065 0.035 1.00 0.00 O +TER 83 TRP A 4 +END diff --git a/4AA-large/train/ERYE-traj-arrays.npz b/4AA-large/train/ERYE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..767c18f809f920d44c135f4d600166ae12deaf37 --- /dev/null +++ b/4AA-large/train/ERYE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2beded6634812c436ffab6e54b820f25a8feb0395ff2e5e4cf504761afa0d098 +size 130722950 diff --git a/4AA-large/train/ERYE-traj-state0.pdb b/4AA-large/train/ERYE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2ce3b3b727f45c346519a336c660f866fe19af24 --- /dev/null +++ b/4AA-large/train/ERYE-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.643 1.448 -0.989 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.490 1.307 0.833 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 32 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 33 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 34 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 35 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 36 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 37 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 38 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 39 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 40 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 50 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 51 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 52 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 53 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 54 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 55 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 56 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 57 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 58 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 59 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 60 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 61 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 71 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 72 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 73 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 74 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 75 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 76 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT GLU A 4 15.667 9.052 0.024 1.00 0.00 O +TER 79 GLU A 4 +END diff --git a/4AA-large/train/ESFC-traj-arrays.npz b/4AA-large/train/ESFC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8ad53be9111be2d67f4896730f5eaa839d018567 --- /dev/null +++ b/4AA-large/train/ESFC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:37b69319deec8ec80595349c19fa65ff81f361ddfeaa72bacaeaf201e8e93376 +size 100659575 diff --git a/4AA-large/train/ESFC-traj-state0.pdb b/4AA-large/train/ESFC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..334e9280757cad61381eb589b13a0ac0c5e1740e --- /dev/null +++ b/4AA-large/train/ESFC-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.491 1.298 0.831 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.640 1.455 -0.986 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 37 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 38 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 39 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 40 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 41 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 42 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 43 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 44 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 45 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 46 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 47 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 57 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 58 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT CYS A 4 15.666 9.046 0.010 1.00 0.00 O +TER 61 CYS A 4 +END diff --git a/4AA-large/train/ESGC-traj-arrays.npz b/4AA-large/train/ESGC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c315de8a7b10614e75eb62bc518b505b81e1c60e --- /dev/null +++ b/4AA-large/train/ESGC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:05d912246e360e25b6f83a42381f8de8ba697ef242a212270221b032e95354df +size 79089724 diff --git a/4AA-large/train/ESGC-traj-state0.pdb b/4AA-large/train/ESGC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..332dd1e1a4b696d814e9c7804a2c405ffbe459cc --- /dev/null +++ b/4AA-large/train/ESGC-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.495 1.303 0.837 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.639 1.445 -0.985 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 34 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 35 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 36 N CYS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 37 H CYS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 38 CA CYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 39 HA CYS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 40 CB CYS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 41 HB2 CYS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 42 HB3 CYS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 43 SG CYS A 4 16.185 6.815 -1.366 1.00 0.00 S +ATOM 44 HG CYS A 4 16.203 6.150 -2.518 1.00 0.00 H +ATOM 45 C CYS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 46 O CYS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 47 OXT CYS A 4 15.693 8.973 0.049 1.00 0.00 O +TER 48 CYS A 4 +END diff --git a/4AA-large/train/ESGE-traj-arrays.npz b/4AA-large/train/ESGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..069bd80ec70efdb1099bbc673901d02ba403f293 --- /dev/null +++ b/4AA-large/train/ESGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5b4293ad0da09906d09efe59876aa39ed9a1336b9fc19f6a18ef9dc903c791ee +size 85768416 diff --git a/4AA-large/train/ESGE-traj-state0.pdb b/4AA-large/train/ESGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5cdad3cbfe33adb0c9e36acc3fe14ee32c975df3 --- /dev/null +++ b/4AA-large/train/ESGE-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.302 0.833 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.647 1.448 -0.991 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 34 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 35 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 36 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 37 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 38 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 39 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 40 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 41 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 42 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 43 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 44 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 45 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 46 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 47 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 48 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 49 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 50 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 51 OXT GLU A 4 15.694 8.981 0.068 1.00 0.00 O +TER 52 GLU A 4 +END diff --git a/4AA-large/train/ESGV-traj-arrays.npz b/4AA-large/train/ESGV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..64edeaa58b5627762e85bc64778b8007aed4cbd9 --- /dev/null +++ b/4AA-large/train/ESGV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d0cbd7172ecf185a689782a6a21b19964bd5e6138e2a5891456103a1abdc8727 +size 87424939 diff --git a/4AA-large/train/ESGV-traj-state0.pdb b/4AA-large/train/ESGV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b35fcbcbd3e3eef18418e397706076fef36126cd --- /dev/null +++ b/4AA-large/train/ESGV-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.644 1.451 -0.989 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.493 1.297 0.832 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 34 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 35 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 36 N VAL A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 37 H VAL A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 38 CA VAL A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 39 HA VAL A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 40 CB VAL A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 41 HB VAL A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 42 CG1 VAL A 4 13.904 7.632 -2.490 1.00 0.00 C +ATOM 43 HG11 VAL A 4 14.265 8.660 -2.481 1.00 0.00 H +ATOM 44 HG12 VAL A 4 14.290 7.119 -3.371 1.00 0.00 H +ATOM 45 HG13 VAL A 4 12.814 7.630 -2.517 1.00 0.00 H +ATOM 46 CG2 VAL A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 47 HG21 VAL A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 48 HG22 VAL A 4 16.294 6.404 -2.075 1.00 0.00 H +ATOM 49 HG23 VAL A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 50 C VAL A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 51 O VAL A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 52 OXT VAL A 4 15.694 8.980 0.064 1.00 0.00 O +TER 53 VAL A 4 +END diff --git a/4AA-large/train/ESHE-traj-arrays.npz b/4AA-large/train/ESHE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4be83c96b7310286cbd10a467d1d27cccffa4ce8 --- /dev/null +++ b/4AA-large/train/ESHE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f27e87ae254af07ee8d7b224c3baf381c7778d5bf8e202544a361760f3dc36da +size 102356933 diff --git a/4AA-large/train/ESHE-traj-state0.pdb b/4AA-large/train/ESHE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ccf74cb2f5280f649a7ed7356b24e4866aefb333 --- /dev/null +++ b/4AA-large/train/ESHE-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.493 1.305 0.835 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.444 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 37 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 38 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 39 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 40 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 41 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 42 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 43 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 44 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 54 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 55 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 56 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 57 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 58 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 59 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT GLU A 4 15.667 9.055 0.031 1.00 0.00 O +TER 62 GLU A 4 +END diff --git a/4AA-large/train/ESKA-traj-arrays.npz b/4AA-large/train/ESKA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0a71b97868ec53d95288624ea7944711bdd2e456 --- /dev/null +++ b/4AA-large/train/ESKA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:98bc1b5698422de75d8cee4b789fd66f57f278223690064b202f5e6512ddfa60 +size 102318438 diff --git a/4AA-large/train/ESKA-traj-state0.pdb b/4AA-large/train/ESKA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4a2b3301232df9973acf7cb92c33df5c60f0d95c --- /dev/null +++ b/4AA-large/train/ESKA-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.491 1.304 0.832 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.650 1.442 -0.993 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 40 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 41 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 42 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 43 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 44 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 45 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 46 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 47 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 48 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 49 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 58 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ALA A 4 15.666 9.034 0.000 1.00 0.00 O +TER 62 ALA A 4 +END diff --git a/4AA-large/train/ESLQ-traj-arrays.npz b/4AA-large/train/ESLQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..98e8be6fb22ca913f86afb197e2daf6b8c4aac40 --- /dev/null +++ b/4AA-large/train/ESLQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:441d7459ac031dcc5faaa751e34f12c9a4cd7ced9bc45b765311e73fc69a45f2 +size 109043180 diff --git a/4AA-large/train/ESLQ-traj-state0.pdb b/4AA-large/train/ESLQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bcfe60488183c09691cbfe1aca380835e238de40 --- /dev/null +++ b/4AA-large/train/ESLQ-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.485 1.307 0.827 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.447 -0.989 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 39 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 40 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 41 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 42 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 43 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 44 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 45 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 59 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 60 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 61 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 62 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 63 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT GLN A 4 15.665 9.055 0.057 1.00 0.00 O +TER 66 GLN A 4 +END diff --git a/4AA-large/train/ESPG-traj-arrays.npz b/4AA-large/train/ESPG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..26386bdc3e214bfefa90544cc50625c83472352b --- /dev/null +++ b/4AA-large/train/ESPG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f9b6263f240cd858c69815eab426227de988e0f598a3b68dcc5e534c699fee6e +size 84130921 diff --git a/4AA-large/train/ESPG-traj-state0.pdb b/4AA-large/train/ESPG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d3cb09510762e346027a127d93a4e03b5c6fef3e --- /dev/null +++ b/4AA-large/train/ESPG-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.491 1.304 0.833 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.445 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 31 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 32 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 33 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 34 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 35 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 36 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 37 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 38 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 39 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 40 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 41 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 42 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 43 N GLY A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 44 H GLY A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 45 CA GLY A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 46 HA2 GLY A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 47 HA3 GLY A 4 9.064 9.762 -2.574 1.00 0.00 H +ATOM 48 C GLY A 4 10.932 10.800 -2.445 1.00 0.00 C +ATOM 49 O GLY A 4 11.677 10.999 -1.488 1.00 0.00 O +ATOM 50 OXT GLY A 4 10.658 11.508 -3.483 1.00 0.00 O +TER 51 GLY A 4 +END diff --git a/4AA-large/train/ESSS-traj-arrays.npz b/4AA-large/train/ESSS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ea42d913f85cb07c3acad745e096e60e7ea5925f --- /dev/null +++ b/4AA-large/train/ESSS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:88b9e369c951728f94c160614719413881d93ea7ccefca6f4aa1ad802e0f608f +size 85735595 diff --git a/4AA-large/train/ESSS-traj-state0.pdb b/4AA-large/train/ESSS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..34472dbba6287228b044be514785cc949aa44940 --- /dev/null +++ b/4AA-large/train/ESSS-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.488 1.304 0.830 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.653 1.437 -0.994 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 37 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 38 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 48 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 49 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 50 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 51 OXT SER A 4 15.666 9.048 0.046 1.00 0.00 O +TER 52 SER A 4 +END diff --git a/4AA-large/train/ESTL-traj-arrays.npz b/4AA-large/train/ESTL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6136bf23a0100730a0df509bbb9cd9562a80772b --- /dev/null +++ b/4AA-large/train/ESTL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa04e0a4237651a83204da1054ec389e5a2d73bd6fdaaeb8d580160816e96f81 +size 104049489 diff --git a/4AA-large/train/ESTL-traj-state0.pdb b/4AA-large/train/ESTL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d3777caab0fe4a5452c1d230be7c8bb9ec2ff9fb --- /dev/null +++ b/4AA-large/train/ESTL-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.644 1.442 -0.988 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.494 1.305 0.836 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 35 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 36 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 37 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 38 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 39 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 40 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 41 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 53 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 54 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 55 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 56 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 57 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 58 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 59 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT LEU A 4 15.666 9.060 0.057 1.00 0.00 O +TER 63 LEU A 4 +END diff --git a/4AA-large/train/ETAE-traj-arrays.npz b/4AA-large/train/ETAE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3adb40db5929c0c0a8d0c10df4276b8b71e6db1d --- /dev/null +++ b/4AA-large/train/ETAE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2be0d23c0dc1cdc0f0f35b061b6cca426da9d0d912c8c83e9ab0b33e288f4988 +size 95767187 diff --git a/4AA-large/train/ETAE-traj-state0.pdb b/4AA-large/train/ETAE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ae350c78c6c2b093f2c89dafc733ef3a96868601 --- /dev/null +++ b/4AA-large/train/ETAE-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.633 1.438 -0.980 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.497 1.301 0.838 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 25 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 26 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 27 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 28 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 29 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 30 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 39 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 50 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 51 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 52 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 53 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 54 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 55 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT GLU A 4 15.665 9.050 0.067 1.00 0.00 O +TER 58 GLU A 4 +END diff --git a/4AA-large/train/ETDL-traj-arrays.npz b/4AA-large/train/ETDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..66e21f3a992a5afc30aa875b67a5aa310b64c03a --- /dev/null +++ b/4AA-large/train/ETDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f202cf3fdd7ba80ed4e38814eb6f7a7a0c9ae1de03ff2eadb585c4d4c3018194 +size 105698039 diff --git a/4AA-large/train/ETDL-traj-state0.pdb b/4AA-large/train/ETDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0832727a90a123d4a2ee55aa92551c1e57ac3b82 --- /dev/null +++ b/4AA-large/train/ETDL-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.498 1.300 0.838 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.630 1.449 -0.979 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 25 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 26 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 27 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 28 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 29 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 30 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 40 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 41 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 42 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 54 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 55 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 56 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 57 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 58 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 59 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 60 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT LEU A 4 15.667 9.066 0.039 1.00 0.00 O +TER 64 LEU A 4 +END diff --git a/4AA-large/train/ETGV-traj-arrays.npz b/4AA-large/train/ETGV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2c479ab8db45d8d2e6fd62ed6395af28d4cc655f --- /dev/null +++ b/4AA-large/train/ETGV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d0206e12e027c7a90c464ba8050f603dad5f6f42dca19be1886f8fb49dbcd8fd +size 92438726 diff --git a/4AA-large/train/ETGV-traj-state0.pdb b/4AA-large/train/ETGV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3b7f99c8159fbc782c5b1397449a12220e7350e5 --- /dev/null +++ b/4AA-large/train/ETGV-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.633 1.441 -0.981 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.497 1.307 0.840 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 25 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 26 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 27 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 28 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 29 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 30 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 37 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 38 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 39 N VAL A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 40 H VAL A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 41 CA VAL A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 42 HA VAL A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 43 CB VAL A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 44 HB VAL A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 45 CG1 VAL A 4 13.904 7.632 -2.490 1.00 0.00 C +ATOM 46 HG11 VAL A 4 14.265 8.660 -2.481 1.00 0.00 H +ATOM 47 HG12 VAL A 4 14.290 7.119 -3.371 1.00 0.00 H +ATOM 48 HG13 VAL A 4 12.814 7.630 -2.517 1.00 0.00 H +ATOM 49 CG2 VAL A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 50 HG21 VAL A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 51 HG22 VAL A 4 16.294 6.404 -2.075 1.00 0.00 H +ATOM 52 HG23 VAL A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 53 C VAL A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 54 O VAL A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 55 OXT VAL A 4 15.694 8.980 0.064 1.00 0.00 O +TER 56 VAL A 4 +END diff --git a/4AA-large/train/ETST-traj-arrays.npz b/4AA-large/train/ETST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a6a86f8384e017d5f4c0cbef9e68c2ac63e9dc42 --- /dev/null +++ b/4AA-large/train/ETST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:54f3d36e7dbeb8b574380445e0c66b8edd28ebceeecb28b164d4d891d7643d67 +size 95743339 diff --git a/4AA-large/train/ETST-traj-state0.pdb b/4AA-large/train/ETST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ea60624a638e243fc6d132dcb9607431bee6db4b --- /dev/null +++ b/4AA-large/train/ETST-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.494 1.307 0.837 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.637 1.443 -0.984 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 25 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 26 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 27 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 28 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 29 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 30 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 40 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 41 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 49 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 50 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 51 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 52 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 53 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 54 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 55 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT THR A 4 15.667 9.040 0.033 1.00 0.00 O +TER 58 THR A 4 +END diff --git a/4AA-large/train/EVAS-traj-arrays.npz b/4AA-large/train/EVAS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f05f1d0962e46fb3bb32ae17ccc49631ded8081c --- /dev/null +++ b/4AA-large/train/EVAS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:42151a9376260c28967e5390999a8da2b04bc9a11c120e26e19f04e5a24cd9aa +size 92412737 diff --git a/4AA-large/train/EVAS-traj-state0.pdb b/4AA-large/train/EVAS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2ef8d9079b188c7a25e522ef948ab73b6c27e8d7 --- /dev/null +++ b/4AA-large/train/EVAS-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.494 1.305 0.837 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.639 1.440 -0.985 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 25 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 26 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 27 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 28 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 29 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 31 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 52 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 53 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT SER A 4 15.666 9.046 0.051 1.00 0.00 O +TER 56 SER A 4 +END diff --git a/4AA-large/train/EVLG-traj-arrays.npz b/4AA-large/train/EVLG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fb473e56b344382b949450ad4c7164a7bb274baa --- /dev/null +++ b/4AA-large/train/EVLG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4cee40be3b4b6062aac0f0d23f300f7bed5ae1aec6608ef951258f4fb1df7c31 +size 100704636 diff --git a/4AA-large/train/EVLG-traj-state0.pdb b/4AA-large/train/EVLG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..904254f565cfb783c2032bd86eabddf5e310bfba --- /dev/null +++ b/4AA-large/train/EVLG-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.641 1.442 -0.986 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.493 1.305 0.836 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 25 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 26 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 27 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 28 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 29 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 31 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 58 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 59 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 60 OXT GLY A 4 15.646 9.046 -0.010 1.00 0.00 O +TER 61 GLY A 4 +END diff --git a/4AA-large/train/EVLY-traj-arrays.npz b/4AA-large/train/EVLY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8d8704f3a6b6512584a60b3e103ab7aab6691016 --- /dev/null +++ b/4AA-large/train/EVLY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:66b2279762e0b715dce5657a1ef049d29e2812b5220e442a4e4f7e028eb70890 +size 123987798 diff --git a/4AA-large/train/EVLY-traj-state0.pdb b/4AA-large/train/EVLY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1fbd06c61c5950740b8ccec03a19b8afe05e5035 --- /dev/null +++ b/4AA-large/train/EVLY-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.641 1.447 -0.987 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.496 1.302 0.837 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 25 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 26 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 27 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 28 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 29 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 31 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 61 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 62 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 63 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 64 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 65 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 66 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 67 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 68 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 69 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 70 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 71 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 72 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT TYR A 4 15.661 9.070 0.065 1.00 0.00 O +TER 75 TYR A 4 +END diff --git a/4AA-large/train/EVSM-traj-arrays.npz b/4AA-large/train/EVSM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d54e9db37eb523fd7540c12db519004f3f35549c --- /dev/null +++ b/4AA-large/train/EVSM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8f34fff4fb102178da37c33637456cee3d1776b80676ada67fb6ca4a67d3d99c +size 104080504 diff --git a/4AA-large/train/EVSM-traj-state0.pdb b/4AA-large/train/EVSM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9d8f4cfa9999b4380afcf4c1090568f5ee3b42f1 --- /dev/null +++ b/4AA-large/train/EVSM-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.490 1.307 0.833 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.642 1.448 -0.987 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 25 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 26 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 27 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 28 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 29 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 31 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 42 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 43 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 55 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 56 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 57 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 58 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 59 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 60 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT MET A 4 15.665 9.049 0.055 1.00 0.00 O +TER 63 MET A 4 +END diff --git a/4AA-large/train/EVWY-traj-arrays.npz b/4AA-large/train/EVWY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..517bdfcdfb03625e7b55f5c564ee08b213a07d02 --- /dev/null +++ b/4AA-large/train/EVWY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eee00bcf346eb4319ce8b3d18449e7652994e72b2706f9aef6ccf33e2c54127e +size 132258103 diff --git a/4AA-large/train/EVWY-traj-state0.pdb b/4AA-large/train/EVWY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d6a7bdf2b727c9d2e2220d70f6083c125dbc1823 --- /dev/null +++ b/4AA-large/train/EVWY-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.500 1.310 0.844 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.635 1.448 -0.982 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 25 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 26 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 27 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 28 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 29 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 31 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 42 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 43 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 44 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 45 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 46 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 47 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 48 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 49 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 50 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 51 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 52 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 53 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 54 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 55 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 56 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 66 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 67 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 68 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 69 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 70 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 71 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 72 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 73 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 74 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 75 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 76 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 77 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT TYR A 4 15.663 9.064 0.073 1.00 0.00 O +TER 80 TYR A 4 +END diff --git a/4AA-large/train/EWGL-traj-arrays.npz b/4AA-large/train/EWGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b91e150b838e634be15205a700664ebd7a119c29 --- /dev/null +++ b/4AA-large/train/EWGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1bb599900bb6e87aebd61c8cb2c740c9a6449cca7738e024fa9c141b3278e3f8 +size 114142633 diff --git a/4AA-large/train/EWGL-traj-state0.pdb b/4AA-large/train/EWGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7d9397bd70dc6ea7dc4550834cdd63c52d461bfb --- /dev/null +++ b/4AA-large/train/EWGL-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.494 1.304 0.835 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.644 1.443 -0.988 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 26 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 27 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 28 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 29 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 30 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 31 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 32 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 33 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 34 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 35 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 36 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 37 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 38 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 39 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 40 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 47 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 48 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 49 N LEU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 50 H LEU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 51 CA LEU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 52 HA LEU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 53 CB LEU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 54 HB2 LEU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 55 HB3 LEU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 56 CG LEU A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 57 HG LEU A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 58 CD1 LEU A 4 16.387 6.200 0.063 1.00 0.00 C +ATOM 59 HD11 LEU A 4 16.026 5.171 0.055 1.00 0.00 H +ATOM 60 HD12 LEU A 4 17.476 6.201 0.090 1.00 0.00 H +ATOM 61 HD13 LEU A 4 16.001 6.712 0.944 1.00 0.00 H +ATOM 62 CD2 LEU A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 63 HD21 LEU A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 64 HD22 LEU A 4 17.538 6.201 -2.400 1.00 0.00 H +ATOM 65 HD23 LEU A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 66 C LEU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 67 O LEU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 68 OXT LEU A 4 15.695 8.994 0.058 1.00 0.00 O +TER 69 LEU A 4 +END diff --git a/4AA-large/train/EWYE-traj-arrays.npz b/4AA-large/train/EWYE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..82c0dff0bbf156f8f02c4ffe39a001a88fa2e29f --- /dev/null +++ b/4AA-large/train/EWYE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fecf775c870faae74ff639605800151f890b4dffb3b2cf81a6c1488db4a2c276 +size 130669165 diff --git a/4AA-large/train/EWYE-traj-state0.pdb b/4AA-large/train/EWYE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..311024589398c82e168dc9b23edd53d5eb6382c0 --- /dev/null +++ b/4AA-large/train/EWYE-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.493 1.302 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.641 1.443 -0.987 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 26 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 27 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 28 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 29 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 30 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 31 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 32 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 33 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 34 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 35 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 36 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 37 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 38 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 39 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 40 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 50 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 51 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 52 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 53 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 54 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 55 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 56 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 57 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 58 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 59 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 60 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 61 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 71 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 72 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 73 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 74 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 75 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 76 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT GLU A 4 15.668 9.054 0.023 1.00 0.00 O +TER 79 GLU A 4 +END diff --git a/4AA-large/train/EYWK-traj-arrays.npz b/4AA-large/train/EYWK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3b8be19756b167b05c93feddcd092888c174fe44 --- /dev/null +++ b/4AA-large/train/EYWK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:54da55c75298b3ba928366740e95e065eaf50aac80245e6d18e87c3f344966c8 +size 142347696 diff --git a/4AA-large/train/EYWK-traj-state0.pdb b/4AA-large/train/EYWK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e15dec9f19e6bf093d8cbce0a9b88ee536f8bc0f --- /dev/null +++ b/4AA-large/train/EYWK-traj-state0.pdb @@ -0,0 +1,88 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.644 1.446 -0.989 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.488 1.306 0.830 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 26 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 27 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 28 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 29 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 30 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 31 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 32 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 33 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 34 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 35 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 36 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 37 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 47 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 48 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 49 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 50 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 51 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 52 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 53 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 54 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 55 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 56 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 57 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 58 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 59 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 60 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 61 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 71 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 72 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 73 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 74 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 75 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 76 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 77 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 78 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 79 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 80 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 81 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 82 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 83 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 84 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 85 OXT LYS A 4 15.668 9.050 0.062 1.00 0.00 O +TER 86 LYS A 4 +END diff --git a/4AA-large/train/FAED-traj-arrays.npz b/4AA-large/train/FAED-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f97da7c3b2a02986736599367da9203e06241bc1 --- /dev/null +++ b/4AA-large/train/FAED-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a285b3d8df253166261ce0bcc2e5d4dbde4cb49610280cb9f554b72abde98b2f +size 100652456 diff --git a/4AA-large/train/FAED-traj-state0.pdb b/4AA-large/train/FAED-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d1531d07242388c4281c288f4de92652dca6a10 --- /dev/null +++ b/4AA-large/train/FAED-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.645 1.441 -0.989 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.492 1.303 0.833 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 30 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 42 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 43 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 44 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 45 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 46 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 56 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 57 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 58 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT ASP A 4 15.664 9.059 0.084 1.00 0.00 O +TER 61 ASP A 4 +END diff --git a/4AA-large/train/FAGA-traj-arrays.npz b/4AA-large/train/FAGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..77245690bea11f961f3a3b4f11c4a8a0c664bc4d --- /dev/null +++ b/4AA-large/train/FAGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a9f0834730a3325c877cdd0b8c1f2bd23af6999143ab4452bbb3a3c3b7bd5777 +size 84073535 diff --git a/4AA-large/train/FAGA-traj-state0.pdb b/4AA-large/train/FAGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4a134ead384d8985878e7defbde590e2dcc9f1de --- /dev/null +++ b/4AA-large/train/FAGA-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.639 1.443 -0.985 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.493 1.312 0.837 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 30 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 38 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 39 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 40 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 41 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 42 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 43 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 44 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 45 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 46 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 47 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 48 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 49 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 50 OXT ALA A 4 15.694 8.963 0.021 1.00 0.00 O +TER 51 ALA A 4 +END diff --git a/4AA-large/train/FAPP-traj-arrays.npz b/4AA-large/train/FAPP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7fa566c5d2c244f6493697adb4cc31f4f499ff8e --- /dev/null +++ b/4AA-large/train/FAPP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4995b5fd9e5db07865c18bdac5b03343c3e459ceedd8936d425cd211108c4ca2 +size 102440265 diff --git a/4AA-large/train/FAPP-traj-state0.pdb b/4AA-large/train/FAPP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dea64860179addf1fca5335b523148f2d582543b --- /dev/null +++ b/4AA-large/train/FAPP-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.635 1.448 -0.983 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.498 1.311 0.841 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 30 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 35 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 36 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 37 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 38 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 39 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 40 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 41 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 42 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 43 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 44 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 45 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 46 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 47 N PRO A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 48 CD PRO A 4 11.333 9.184 -0.415 1.00 0.00 C +ATOM 49 HD2 PRO A 4 12.313 8.737 -0.582 1.00 0.00 H +ATOM 50 HD3 PRO A 4 10.988 8.936 0.589 1.00 0.00 H +ATOM 51 CG PRO A 4 11.322 10.661 -0.675 1.00 0.00 C +ATOM 52 HG2 PRO A 4 12.335 11.049 -0.565 1.00 0.00 H +ATOM 53 HG3 PRO A 4 10.663 11.160 0.035 1.00 0.00 H +ATOM 54 CB PRO A 4 10.818 10.831 -2.089 1.00 0.00 C +ATOM 55 HB2 PRO A 4 11.659 11.052 -2.746 1.00 0.00 H +ATOM 56 HB3 PRO A 4 10.106 11.656 -2.119 1.00 0.00 H +ATOM 57 CA PRO A 4 10.125 9.515 -2.543 1.00 0.00 C +ATOM 58 HA PRO A 4 9.072 9.794 -2.598 1.00 0.00 H +ATOM 59 C PRO A 4 10.535 8.828 -3.838 1.00 0.00 C +ATOM 60 O PRO A 4 10.961 7.675 -3.824 1.00 0.00 O +ATOM 61 OXT PRO A 4 10.348 9.650 -4.812 1.00 0.00 O +TER 62 PRO A 4 +END diff --git a/4AA-large/train/FCAY-traj-arrays.npz b/4AA-large/train/FCAY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6e806f03c8034f6a49d7c0fbaa894edaddb1484a --- /dev/null +++ b/4AA-large/train/FCAY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c32a18c1a874f9b7dd62331b76a5b34dbd0c3c04a767f880cd43fdc7dbd8cf66 +size 109064280 diff --git a/4AA-large/train/FCAY-traj-state0.pdb b/4AA-large/train/FCAY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..426c8a5b7b7c71e82c667bc6803f8d0756537c59 --- /dev/null +++ b/4AA-large/train/FCAY-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.640 1.443 -0.986 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.490 1.308 0.832 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 31 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 32 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 52 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 53 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 54 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 55 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 56 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 57 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 58 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 59 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 60 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 61 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 62 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 63 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT TYR A 4 15.661 9.063 0.075 1.00 0.00 O +TER 66 TYR A 4 +END diff --git a/4AA-large/train/FCNC-traj-arrays.npz b/4AA-large/train/FCNC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b1a400b215567421dca0da31003c8d691fbefcfb --- /dev/null +++ b/4AA-large/train/FCNC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7d87381075679a2ed41a0c3c048a39d39bbc1a9f33830aa2486afac205516457 +size 99055548 diff --git a/4AA-large/train/FCNC-traj-state0.pdb b/4AA-large/train/FCNC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6cafa619f8d4d182a3b3e7c992d3def66c8314a2 --- /dev/null +++ b/4AA-large/train/FCNC-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.498 1.302 0.838 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.640 1.454 -0.987 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 31 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 32 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 42 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 43 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 44 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 45 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 46 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 56 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 57 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT CYS A 4 15.666 9.048 0.034 1.00 0.00 O +TER 60 CYS A 4 +END diff --git a/4AA-large/train/FCRI-traj-arrays.npz b/4AA-large/train/FCRI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2f22e0eceb4ad438c17bc26a914ec24a913b7225 --- /dev/null +++ b/4AA-large/train/FCRI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2c94cadd821b78e83dbeb73983bdac219a14b70e45cecc1c7ee787f593290156 +size 128932541 diff --git a/4AA-large/train/FCRI-traj-state0.pdb b/4AA-large/train/FCRI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ba8c0403c58c45212f816f0ea487147662c40057 --- /dev/null +++ b/4AA-large/train/FCRI-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.644 1.430 -0.987 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.496 1.308 0.839 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 31 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 32 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 48 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 49 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 50 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 51 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 52 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 53 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 54 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 55 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 56 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 63 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 64 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 65 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 66 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 67 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 68 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 69 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 70 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 71 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 72 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 73 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 74 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 75 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT ILE A 4 15.667 9.053 0.046 1.00 0.00 O +TER 78 ILE A 4 +END diff --git a/4AA-large/train/FDDE-traj-arrays.npz b/4AA-large/train/FDDE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..562ec994c17de135fc24a03a6060e4051bd97aee --- /dev/null +++ b/4AA-large/train/FDDE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eb5339f64b47a0c88b2a9ea0a4ff3f423d0e0e3f5150d676527c6a973f28d5d8 +size 104044706 diff --git a/4AA-large/train/FDDE-traj-state0.pdb b/4AA-large/train/FDDE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4f07e1d473e913e8a21cb06eebaa7f92c1b36b3a --- /dev/null +++ b/4AA-large/train/FDDE-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.639 1.448 -0.985 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.488 1.303 0.830 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 31 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 32 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 33 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 43 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 44 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 45 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 55 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 56 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 57 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 58 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 59 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 60 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT GLU A 4 15.666 9.056 0.049 1.00 0.00 O +TER 63 GLU A 4 +END diff --git a/4AA-large/train/FDHT-traj-arrays.npz b/4AA-large/train/FDHT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c36a5fafbcf293ea88a5d33ab7a9f5a48df80dbf --- /dev/null +++ b/4AA-large/train/FDHT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4cc177180a2a721953be52b4361a1e427bd4156a53a3bafcbe9248b8deda337e +size 110684846 diff --git a/4AA-large/train/FDHT-traj-state0.pdb b/4AA-large/train/FDHT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5b271b2898f70b7b408d7356384021e573fcbbe1 --- /dev/null +++ b/4AA-large/train/FDHT-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.494 1.310 0.838 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.637 1.439 -0.983 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 31 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 32 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 33 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 43 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 44 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 45 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 46 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 47 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 48 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 49 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 50 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 58 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 59 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 60 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 61 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 62 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 63 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 64 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT THR A 4 15.668 9.044 0.002 1.00 0.00 O +TER 67 THR A 4 +END diff --git a/4AA-large/train/FDQF-traj-arrays.npz b/4AA-large/train/FDQF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1dbeb26dec85beb85360e13267ee6dd450068170 --- /dev/null +++ b/4AA-large/train/FDQF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:94d9831ffb2550ac52d78bb40304bdeba68778c61c1b148c87eedc2aa24eb114 +size 120652321 diff --git a/4AA-large/train/FDQF-traj-state0.pdb b/4AA-large/train/FDQF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ff3c3f1969267e1d7a0f0b497fc66b8def4a1a05 --- /dev/null +++ b/4AA-large/train/FDQF-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.494 1.303 0.835 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.640 1.437 -0.986 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 31 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 32 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 33 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 46 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 47 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 48 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 49 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 50 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 60 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 61 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 62 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 63 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 64 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 65 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 66 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 67 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 68 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 69 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 70 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT PHE A 4 15.662 9.064 0.059 1.00 0.00 O +TER 73 PHE A 4 +END diff --git a/4AA-large/train/FDSN-traj-arrays.npz b/4AA-large/train/FDSN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..32ec888f9a95bb02a86014ca1d181b7a58ee0e49 --- /dev/null +++ b/4AA-large/train/FDSN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c30c1078454220d748d06a08158e1c875a3724ab3b6f62de6acadebb07425c2a +size 100723348 diff --git a/4AA-large/train/FDSN-traj-state0.pdb b/4AA-large/train/FDSN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cd505a724dcb4d72b0ce4b055641c41bcc24b5d0 --- /dev/null +++ b/4AA-large/train/FDSN-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.646 1.443 -0.990 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.494 1.304 0.836 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 31 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 32 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 33 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 43 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 44 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 54 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 55 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 56 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 57 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 58 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT ASN A 4 15.664 9.064 0.066 1.00 0.00 O +TER 61 ASN A 4 +END diff --git a/4AA-large/train/FDTS-traj-arrays.npz b/4AA-large/train/FDTS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0bd34baefce65d7e59b55c22b0a6aac276cf9178 --- /dev/null +++ b/4AA-large/train/FDTS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5bc975392caed1024d4296928577a35dfbdff0e89bb9e9dd3c4b259cce4823c3 +size 100736270 diff --git a/4AA-large/train/FDTS-traj-state0.pdb b/4AA-large/train/FDTS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..030d9c9a8d2e40f71c77154f5ae804ed7c5924af --- /dev/null +++ b/4AA-large/train/FDTS-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.644 1.436 -0.988 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.493 1.302 0.834 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 31 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 32 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 33 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 42 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 43 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 44 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 45 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 46 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 47 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 57 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 58 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT SER A 4 15.666 9.047 0.050 1.00 0.00 O +TER 61 SER A 4 +END diff --git a/4AA-large/train/FDVT-traj-arrays.npz b/4AA-large/train/FDVT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..35265837885f68ccb86c9d13d964ad0506c93d9a --- /dev/null +++ b/4AA-large/train/FDVT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b3936e2565e66626bdfc5e26b189acd6786616d041e4b8af4802b66c06144ea8 +size 109066190 diff --git a/4AA-large/train/FDVT-traj-state0.pdb b/4AA-large/train/FDVT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7bbfebf4b9f454989b967f9f3b05c2e0f3a5cbaa --- /dev/null +++ b/4AA-large/train/FDVT-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.641 1.443 -0.986 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.493 1.299 0.834 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 31 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 32 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 33 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 42 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 43 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 44 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 45 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 48 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 57 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 58 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 59 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 60 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 61 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 62 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 63 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT THR A 4 15.667 9.041 0.032 1.00 0.00 O +TER 66 THR A 4 +END diff --git a/4AA-large/train/FENQ-traj-arrays.npz b/4AA-large/train/FENQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4082279e62e00ddb60f894637c64b70821e6a556 --- /dev/null +++ b/4AA-large/train/FENQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7eb136dd58273ec9e260ab9beece5743599e863c027decbd9a1fa1351c60272f +size 115736644 diff --git a/4AA-large/train/FENQ-traj-state0.pdb b/4AA-large/train/FENQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..63266a981a5b0800bf6c1ce5bff3c32cd9b28c51 --- /dev/null +++ b/4AA-large/train/FENQ-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.636 1.445 -0.983 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.493 1.298 0.833 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 33 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 34 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 35 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 36 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 46 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 47 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 48 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 49 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 50 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 63 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 64 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 65 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 66 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 67 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT GLN A 4 15.666 9.056 0.052 1.00 0.00 O +TER 70 GLN A 4 +END diff --git a/4AA-large/train/FEQS-traj-arrays.npz b/4AA-large/train/FEQS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..09073f3e9221f04b7f88c7e5a3d08cebf484eed1 --- /dev/null +++ b/4AA-large/train/FEQS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:db0276d833960b97d05df027ba91b7c93b0b921599184a7c62ed84541dc1c1ed +size 110710240 diff --git a/4AA-large/train/FEQS-traj-state0.pdb b/4AA-large/train/FEQS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cca6a824f5dd3e43187f52d717cad615265a854c --- /dev/null +++ b/4AA-large/train/FEQS-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.488 1.306 0.830 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.645 1.435 -0.988 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 33 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 34 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 35 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 36 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 49 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 50 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 51 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 52 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 53 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 63 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 64 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT SER A 4 15.666 9.049 0.032 1.00 0.00 O +TER 67 SER A 4 +END diff --git a/4AA-large/train/FEVL-traj-arrays.npz b/4AA-large/train/FEVL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eff160e045abc41905482824d912193525b841d1 --- /dev/null +++ b/4AA-large/train/FEVL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f07fdf8e1939d056bcdfe016ed17262894812cdea1fa06ec2014b94cc2a51f74 +size 122405615 diff --git a/4AA-large/train/FEVL-traj-state0.pdb b/4AA-large/train/FEVL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d1657b49881d876b450d83e54a1046ce74a56ec --- /dev/null +++ b/4AA-large/train/FEVL-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.493 1.305 0.835 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.642 1.442 -0.987 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 33 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 34 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 35 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 36 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 45 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 46 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 47 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 48 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 51 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 64 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 65 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 66 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 67 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 68 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 69 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 70 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 71 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT LEU A 4 15.666 9.062 0.052 1.00 0.00 O +TER 74 LEU A 4 +END diff --git a/4AA-large/train/FFAL-traj-arrays.npz b/4AA-large/train/FFAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7b05db2520adec61a42fa8d7c9786f65078ff02d --- /dev/null +++ b/4AA-large/train/FFAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1c7b1a7373a55f0f5f9f96b44cd925c0a277894696217768c6769e58b5a2eeba +size 120779829 diff --git a/4AA-large/train/FFAL-traj-state0.pdb b/4AA-large/train/FFAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ad1883df83e40942ff520dceb415964ada4638e4 --- /dev/null +++ b/4AA-large/train/FFAL-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.644 1.442 -0.988 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.495 1.299 0.835 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 31 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 32 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 33 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 34 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 35 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 36 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 37 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 38 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 39 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 40 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 41 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 50 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 51 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 63 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 64 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 65 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 66 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 67 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 68 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 69 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 70 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT LEU A 4 15.666 9.060 0.058 1.00 0.00 O +TER 73 LEU A 4 +END diff --git a/4AA-large/train/FFSA-traj-arrays.npz b/4AA-large/train/FFSA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3c0fe85034b034151879a24cd81ecca113199b1c --- /dev/null +++ b/4AA-large/train/FFSA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e102768d8bffebfde38df6f10b71e5ed88cc513a2e66a60405782e593596a7f5 +size 107457787 diff --git a/4AA-large/train/FFSA-traj-state0.pdb b/4AA-large/train/FFSA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..796d2254dd0c16a64e11f36553ff3c5e80ffdfea --- /dev/null +++ b/4AA-large/train/FFSA-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.493 1.305 0.835 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.640 1.442 -0.986 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 31 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 32 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 33 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 34 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 35 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 36 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 37 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 38 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 39 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 40 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 41 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 51 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 52 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 61 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ALA A 4 15.666 9.034 0.017 1.00 0.00 O +TER 65 ALA A 4 +END diff --git a/4AA-large/train/FFTG-traj-arrays.npz b/4AA-large/train/FFTG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9ef46fc3142860ab062866772e3e820417feca5b --- /dev/null +++ b/4AA-large/train/FFTG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:93cbcf2dce826ea111f1474bb35c858cfdf226927f3a79dcec50c742ee845ebc +size 107444123 diff --git a/4AA-large/train/FFTG-traj-state0.pdb b/4AA-large/train/FFTG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..82f744a779bc0ad64f44f2dba923d45183e1bcd2 --- /dev/null +++ b/4AA-large/train/FFTG-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.495 1.300 0.836 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.639 1.437 -0.984 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 31 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 32 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 33 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 34 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 35 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 36 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 37 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 38 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 39 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 40 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 41 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 49 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 50 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 51 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 52 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 53 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 54 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 55 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 62 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 63 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 64 OXT GLY A 4 15.647 9.041 -0.001 1.00 0.00 O +TER 65 GLY A 4 +END diff --git a/4AA-large/train/FGGD-traj-arrays.npz b/4AA-large/train/FGGD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dabb29816e5d9fdead3372fe27f532cdf8397b26 --- /dev/null +++ b/4AA-large/train/FGGD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1ede88d1a8de9c7c004be66249904741cf950b57a360dbfc372b177aefc89995 +size 82389238 diff --git a/4AA-large/train/FGGD-traj-state0.pdb b/4AA-large/train/FGGD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dbf45cf1e2fdb1383078f3dc2c5b3f3650287b52 --- /dev/null +++ b/4AA-large/train/FGGD-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.645 1.444 -0.989 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.492 1.307 0.834 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 28 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 29 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 30 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 31 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 32 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 33 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 34 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 35 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 36 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 37 N ASP A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 38 H ASP A 4 11.871 8.599 0.000 1.00 0.00 H +ATOM 39 CA ASP A 4 13.796 7.708 0.000 1.00 0.00 C +ATOM 40 HA ASP A 4 14.160 7.194 0.890 1.00 0.00 H +ATOM 41 CB ASP A 4 14.345 6.996 -1.232 1.00 0.00 C +ATOM 42 HB2 ASP A 4 13.997 5.964 -1.241 1.00 0.00 H +ATOM 43 HB3 ASP A 4 13.997 7.505 -2.131 1.00 0.00 H +ATOM 44 CG ASP A 4 15.871 7.018 -1.195 1.00 0.00 C +ATOM 45 OD1 ASP A 4 16.447 6.056 -0.620 1.00 0.00 O +ATOM 46 OD2 ASP A 4 16.447 7.997 -1.741 1.00 0.00 O +ATOM 47 C ASP A 4 14.344 9.128 0.000 1.00 0.00 C +ATOM 48 O ASP A 4 13.581 10.091 0.000 1.00 0.00 O +ATOM 49 OXT ASP A 4 15.628 9.086 0.099 1.00 0.00 O +TER 50 ASP A 4 +END diff --git a/4AA-large/train/FGGE-traj-arrays.npz b/4AA-large/train/FGGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..654f50f6003d3be88c0dfc56cec39990497e7ee1 --- /dev/null +++ b/4AA-large/train/FGGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9f59f037daf5dd900714eaa53ea5a806c77f728f9314de6f2ad92b420d63bed8 +size 87406105 diff --git a/4AA-large/train/FGGE-traj-state0.pdb b/4AA-large/train/FGGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..598cef368b7f7f1fbd0462e398af41eb9a4bc3e7 --- /dev/null +++ b/4AA-large/train/FGGE-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.491 1.307 0.833 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.645 1.446 -0.989 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 28 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 29 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 30 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 31 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 32 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 33 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 34 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 35 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 36 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 37 N GLU A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 38 H GLU A 4 11.871 8.599 0.000 1.00 0.00 H +ATOM 39 CA GLU A 4 13.796 7.708 0.000 1.00 0.00 C +ATOM 40 HA GLU A 4 14.160 7.194 0.890 1.00 0.00 H +ATOM 41 CB GLU A 4 14.345 6.996 -1.232 1.00 0.00 C +ATOM 42 HB2 GLU A 4 13.997 5.964 -1.241 1.00 0.00 H +ATOM 43 HB3 GLU A 4 13.997 7.505 -2.131 1.00 0.00 H +ATOM 44 CG GLU A 4 15.854 7.018 -1.195 1.00 0.00 C +ATOM 45 HG2 GLU A 4 16.204 8.050 -1.186 1.00 0.00 H +ATOM 46 HG3 GLU A 4 16.204 6.509 -0.296 1.00 0.00 H +ATOM 47 CD GLU A 4 16.404 6.306 -2.429 1.00 0.00 C +ATOM 48 OE1 GLU A 4 16.611 7.007 -3.454 1.00 0.00 O +ATOM 49 OE2 GLU A 4 16.611 5.066 -2.334 1.00 0.00 O +ATOM 50 C GLU A 4 14.344 9.128 0.000 1.00 0.00 C +ATOM 51 O GLU A 4 13.581 10.091 0.000 1.00 0.00 O +ATOM 52 OXT GLU A 4 15.630 9.080 0.067 1.00 0.00 O +TER 53 GLU A 4 +END diff --git a/4AA-large/train/FGKV-traj-arrays.npz b/4AA-large/train/FGKV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c1a2e4218c6c20b144870022777aeaf338a09952 --- /dev/null +++ b/4AA-large/train/FGKV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8e5d00f77ee37bfe62e754ef219b8695e6f8d8916a20756509c2e83a51cdbba0 +size 113958136 diff --git a/4AA-large/train/FGKV-traj-state0.pdb b/4AA-large/train/FGKV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..470af1f6a0eb0b2887a010f08c78c0f6322da8ef --- /dev/null +++ b/4AA-large/train/FGKV-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.646 1.447 -0.990 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.489 1.303 0.831 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 28 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 29 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 30 N LYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 31 H LYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 32 CA LYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 33 HA LYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 34 CB LYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 35 HB2 LYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 36 HB3 LYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 37 CG LYS A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 38 HG2 LYS A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 39 HG3 LYS A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 40 CD LYS A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 41 HD2 LYS A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 42 HD3 LYS A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 43 CE LYS A 3 10.681 11.050 2.389 1.00 0.00 C +ATOM 44 HE2 LYS A 3 11.763 10.916 2.380 1.00 0.00 H +ATOM 45 HE3 LYS A 3 10.374 11.585 1.491 1.00 0.00 H +ATOM 46 NZ LYS A 3 10.293 11.824 3.577 1.00 0.00 N +ATOM 47 HZ1 LYS A 3 10.578 11.328 4.410 1.00 0.00 H +ATOM 48 HZ2 LYS A 3 10.744 12.727 3.552 1.00 0.00 H +ATOM 49 HZ3 LYS A 3 9.291 11.948 3.585 1.00 0.00 H +ATOM 50 C LYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 51 O LYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 52 N VAL A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 53 H VAL A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 54 CA VAL A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 55 HA VAL A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 56 CB VAL A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 57 HB VAL A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 58 CG1 VAL A 4 13.845 7.754 -2.490 1.00 0.00 C +ATOM 59 HG11 VAL A 4 14.181 8.791 -2.481 1.00 0.00 H +ATOM 60 HG12 VAL A 4 14.243 7.250 -3.371 1.00 0.00 H +ATOM 61 HG13 VAL A 4 12.756 7.725 -2.517 1.00 0.00 H +ATOM 62 CG2 VAL A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 63 HG21 VAL A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 64 HG22 VAL A 4 16.264 6.585 -2.075 1.00 0.00 H +ATOM 65 HG23 VAL A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 66 C VAL A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 67 O VAL A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 68 OXT VAL A 4 15.602 9.149 0.042 1.00 0.00 O +TER 69 VAL A 4 +END diff --git a/4AA-large/train/FGLN-traj-arrays.npz b/4AA-large/train/FGLN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b03dc8c79aac92ea8c2d9a75a5ad213c11e99af4 --- /dev/null +++ b/4AA-large/train/FGLN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:87a80c7eab57062e3d3681239dc938c245a7616a36176751d1cc349294a839ba +size 105678062 diff --git a/4AA-large/train/FGLN-traj-state0.pdb b/4AA-large/train/FGLN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..16f7b890073357183a3a6ff26e0deabff5721a43 --- /dev/null +++ b/4AA-large/train/FGLN-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.479 1.299 0.819 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.663 1.440 -1.001 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 28 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 29 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 30 N LEU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 31 H LEU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 32 CA LEU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 33 HA LEU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 34 CB LEU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 35 HB2 LEU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 36 HB3 LEU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 37 CG LEU A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 38 HG LEU A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 39 CD1 LEU A 3 9.974 9.630 -0.063 1.00 0.00 C +ATOM 40 HD11 LEU A 3 8.892 9.764 -0.055 1.00 0.00 H +ATOM 41 HD12 LEU A 3 10.460 10.606 -0.090 1.00 0.00 H +ATOM 42 HD13 LEU A 3 10.262 9.057 -0.944 1.00 0.00 H +ATOM 43 CD2 LEU A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 44 HD21 LEU A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 45 HD22 LEU A 3 10.487 10.661 2.400 1.00 0.00 H +ATOM 46 HD23 LEU A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 47 C LEU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 48 O LEU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 49 N ASN A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 50 H ASN A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 51 CA ASN A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 52 HA ASN A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 53 CB ASN A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 54 HB2 ASN A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 55 HB3 ASN A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 56 CG ASN A 4 15.863 7.067 -1.232 1.00 0.00 C +ATOM 57 OD1 ASN A 4 16.480 7.604 -0.315 1.00 0.00 O +ATOM 58 ND2 ASN A 4 16.468 6.477 -2.266 1.00 0.00 N +ATOM 59 HD21 ASN A 4 17.477 6.461 -2.315 1.00 0.00 H +ATOM 60 HD22 ASN A 4 15.914 6.050 -2.994 1.00 0.00 H +ATOM 61 C ASN A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 62 O ASN A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 63 OXT ASN A 4 15.599 9.166 0.061 1.00 0.00 O +TER 64 ASN A 4 +END diff --git a/4AA-large/train/FGLS-traj-arrays.npz b/4AA-large/train/FGLS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bc8631dde1c1523e85f842bf84e3702a51a7d38a --- /dev/null +++ b/4AA-large/train/FGLS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1ff537f2006d0eca86e00bf28ab18e896f08bc6477295f9b9972480e65917ed0 +size 100671949 diff --git a/4AA-large/train/FGLS-traj-state0.pdb b/4AA-large/train/FGLS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a3b997baa82e7cd43ad75980eaa32636b88291b8 --- /dev/null +++ b/4AA-large/train/FGLS-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.497 1.300 0.837 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.647 1.445 -0.990 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 28 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 29 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 30 N LEU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 31 H LEU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 32 CA LEU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 33 HA LEU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 34 CB LEU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 35 HB2 LEU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 36 HB3 LEU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 37 CG LEU A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 38 HG LEU A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 39 CD1 LEU A 3 9.974 9.630 -0.063 1.00 0.00 C +ATOM 40 HD11 LEU A 3 8.892 9.764 -0.055 1.00 0.00 H +ATOM 41 HD12 LEU A 3 10.460 10.606 -0.090 1.00 0.00 H +ATOM 42 HD13 LEU A 3 10.262 9.057 -0.944 1.00 0.00 H +ATOM 43 CD2 LEU A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 44 HD21 LEU A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 45 HD22 LEU A 3 10.487 10.661 2.400 1.00 0.00 H +ATOM 46 HD23 LEU A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 47 C LEU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 48 O LEU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 49 N SER A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 50 H SER A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 51 CA SER A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 52 HA SER A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 53 CB SER A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 54 HB2 SER A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 55 HB3 SER A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 56 OG SER A 4 15.770 7.086 -1.197 1.00 0.00 O +ATOM 57 HG SER A 4 16.121 6.642 -1.973 1.00 0.00 H +ATOM 58 C SER A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 59 O SER A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 60 OXT SER A 4 15.601 9.149 0.042 1.00 0.00 O +TER 61 SER A 4 +END diff --git a/4AA-large/train/FGQR-traj-arrays.npz b/4AA-large/train/FGQR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e24a3f56a73c1b384dd68b2726ddf97f22a685aa --- /dev/null +++ b/4AA-large/train/FGQR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f03c032d537a256e03f7029a0ce17039b457bf0511ee72cb7e47bfcb2b923cd4 +size 118998532 diff --git a/4AA-large/train/FGQR-traj-state0.pdb b/4AA-large/train/FGQR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b2e6674f1471abb78293615a7c568c4cec1840c --- /dev/null +++ b/4AA-large/train/FGQR-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.657 1.439 -0.996 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.489 1.301 0.830 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 28 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 29 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 30 N GLN A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 31 H GLN A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 32 CA GLN A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 33 HA GLN A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 34 CB GLN A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 35 HB2 GLN A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 36 HB3 GLN A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 37 CG GLN A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 38 HG2 GLN A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 39 HG3 GLN A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 40 CD GLN A 3 10.026 9.717 2.410 1.00 0.00 C +ATOM 41 OE1 GLN A 3 9.264 9.267 3.263 1.00 0.00 O +ATOM 42 NE2 GLN A 3 10.563 10.936 2.488 1.00 0.00 N +ATOM 43 HE21 GLN A 3 10.346 11.531 3.275 1.00 0.00 H +ATOM 44 HE22 GLN A 3 11.185 11.259 1.760 1.00 0.00 H +ATOM 45 C GLN A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 46 O GLN A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 47 N ARG A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 48 H ARG A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 49 CA ARG A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 50 HA ARG A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 51 CB ARG A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 52 HB2 ARG A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 53 HB3 ARG A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 54 CG ARG A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 55 HG2 ARG A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 56 HG3 ARG A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 57 CD ARG A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 58 HD2 ARG A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 59 HD3 ARG A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 60 NE ARG A 4 17.903 6.403 -2.425 1.00 0.00 N +ATOM 61 HE ARG A 4 18.378 6.853 -1.655 1.00 0.00 H +ATOM 62 CZ ARG A 4 18.636 5.855 -3.389 1.00 0.00 C +ATOM 63 NH1 ARG A 4 18.083 5.245 -4.434 1.00 0.00 N +ATOM 64 HH11 ARG A 4 17.078 5.189 -4.509 1.00 0.00 H +ATOM 65 HH12 ARG A 4 18.672 4.840 -5.148 1.00 0.00 H +ATOM 66 NH2 ARG A 4 19.960 5.930 -3.287 1.00 0.00 N +ATOM 67 HH21 ARG A 4 20.376 6.394 -2.492 1.00 0.00 H +ATOM 68 HH22 ARG A 4 20.543 5.523 -4.004 1.00 0.00 H +ATOM 69 C ARG A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 70 O ARG A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 71 OXT ARG A 4 15.601 9.150 0.045 1.00 0.00 O +TER 72 ARG A 4 +END diff --git a/4AA-large/train/FGQY-traj-arrays.npz b/4AA-large/train/FGQY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d0379d0823d282ad68af822d0a4247492c071dd2 --- /dev/null +++ b/4AA-large/train/FGQY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4073e2d0fa7e4d837234408e0d9aa05cb6e92dd79a028c2151b2ffa8b408b124 +size 113950915 diff --git a/4AA-large/train/FGQY-traj-state0.pdb b/4AA-large/train/FGQY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a3a1baf2cb2de757c078ee9560e42bdecac822aa --- /dev/null +++ b/4AA-large/train/FGQY-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.648 1.437 -0.991 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.487 1.310 0.830 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 28 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 29 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 30 N GLN A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 31 H GLN A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 32 CA GLN A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 33 HA GLN A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 34 CB GLN A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 35 HB2 GLN A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 36 HB3 GLN A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 37 CG GLN A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 38 HG2 GLN A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 39 HG3 GLN A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 40 CD GLN A 3 10.026 9.717 2.410 1.00 0.00 C +ATOM 41 OE1 GLN A 3 9.264 9.267 3.263 1.00 0.00 O +ATOM 42 NE2 GLN A 3 10.563 10.936 2.488 1.00 0.00 N +ATOM 43 HE21 GLN A 3 10.346 11.531 3.275 1.00 0.00 H +ATOM 44 HE22 GLN A 3 11.185 11.259 1.760 1.00 0.00 H +ATOM 45 C GLN A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 46 O GLN A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 47 N TYR A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 48 H TYR A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 49 CA TYR A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 50 HA TYR A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 51 CB TYR A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 52 HB2 TYR A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 53 HB3 TYR A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 54 CG TYR A 4 15.850 7.088 -1.195 1.00 0.00 C +ATOM 55 CD1 TYR A 4 16.592 6.501 -2.227 1.00 0.00 C +ATOM 56 HD1 TYR A 4 16.080 6.015 -3.058 1.00 0.00 H +ATOM 57 CE1 TYR A 4 17.991 6.538 -2.193 1.00 0.00 C +ATOM 58 HE1 TYR A 4 18.568 6.081 -2.997 1.00 0.00 H +ATOM 59 CZ TYR A 4 18.648 7.162 -1.126 1.00 0.00 C +ATOM 60 OH TYR A 4 20.008 7.198 -1.092 1.00 0.00 O +ATOM 61 HH TYR A 4 20.413 6.766 -1.848 1.00 0.00 H +ATOM 62 CE2 TYR A 4 17.907 7.749 -0.094 1.00 0.00 C +ATOM 63 HE2 TYR A 4 18.419 8.235 0.737 1.00 0.00 H +ATOM 64 CD2 TYR A 4 16.508 7.712 -0.128 1.00 0.00 C +ATOM 65 HD2 TYR A 4 15.931 8.169 0.676 1.00 0.00 H +ATOM 66 C TYR A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 67 O TYR A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 68 OXT TYR A 4 15.597 9.165 0.054 1.00 0.00 O +TER 69 TYR A 4 +END diff --git a/4AA-large/train/FHFG-traj-arrays.npz b/4AA-large/train/FHFG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3f6cb4f440f9f4940d7f5fe8fff826b43d77db2c --- /dev/null +++ b/4AA-large/train/FHFG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:66e6092bca54c7839776a191e92c680a515f907b305b9e2db4213241ebd42736 +size 112357422 diff --git a/4AA-large/train/FHFG-traj-state0.pdb b/4AA-large/train/FHFG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0382cb51290502a64e24765928d9a7482b74c4cc --- /dev/null +++ b/4AA-large/train/FHFG-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.640 1.442 -0.986 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.493 1.299 0.833 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 31 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 32 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 33 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 34 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 35 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 36 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 37 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 38 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 48 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 49 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 50 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 51 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 52 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 53 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 54 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 55 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 56 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 57 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 58 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 65 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 66 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 67 OXT GLY A 4 15.647 9.044 -0.039 1.00 0.00 O +TER 68 GLY A 4 +END diff --git a/4AA-large/train/FHGD-traj-arrays.npz b/4AA-large/train/FHGD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0f0625ecb93e267eb77b5c125e9e47bce168cd38 --- /dev/null +++ b/4AA-large/train/FHGD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c985a06353bff0c0ca86402977b04b755ea3baf24ac5d6773d0eb195dc65226a +size 99109086 diff --git a/4AA-large/train/FHGD-traj-state0.pdb b/4AA-large/train/FHGD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..57b9634cdbb4e6c07ce00a4a31f806dab4e5231c --- /dev/null +++ b/4AA-large/train/FHGD-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.492 1.303 0.833 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.647 1.436 -0.989 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 31 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 32 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 33 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 34 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 35 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 36 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 37 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 38 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 45 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 46 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 47 N ASP A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 48 H ASP A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 49 CA ASP A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 50 HA ASP A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 51 CB ASP A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 52 HB2 ASP A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 53 HB3 ASP A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 54 CG ASP A 4 15.910 6.917 -1.195 1.00 0.00 C +ATOM 55 OD1 ASP A 4 16.474 5.948 -0.620 1.00 0.00 O +ATOM 56 OD2 ASP A 4 16.497 7.889 -1.741 1.00 0.00 O +ATOM 57 C ASP A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 58 O ASP A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 59 OXT ASP A 4 15.691 8.988 0.099 1.00 0.00 O +TER 60 ASP A 4 +END diff --git a/4AA-large/train/FHLS-traj-arrays.npz b/4AA-large/train/FHLS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8b821eac1c3348b626a8a37ca1447bd9a7a34ced --- /dev/null +++ b/4AA-large/train/FHLS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:befbc008ed35536a476e1dad6415f2031820f647dc91bd1941f8dffed4ca9a1b +size 117387454 diff --git a/4AA-large/train/FHLS-traj-state0.pdb b/4AA-large/train/FHLS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e89e4b8360050c97a3f82cd4dcb17197c02d598a --- /dev/null +++ b/4AA-large/train/FHLS-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.491 1.306 0.833 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.639 1.452 -0.986 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 31 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 32 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 33 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 34 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 35 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 36 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 37 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 38 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 50 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 51 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 52 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 53 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 54 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 56 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 57 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 67 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 68 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT SER A 4 15.666 9.052 0.042 1.00 0.00 O +TER 71 SER A 4 +END diff --git a/4AA-large/train/FHNA-traj-arrays.npz b/4AA-large/train/FHNA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9f785a221df7d0399d80c0fd5ad7a4ae1b36f270 --- /dev/null +++ b/4AA-large/train/FHNA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c7723e6a58e808a3fb96bec30d70e559535ff58a787d7e0f5a63fcff682d4d0b +size 107404325 diff --git a/4AA-large/train/FHNA-traj-state0.pdb b/4AA-large/train/FHNA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d4751a69836bb607d311dc07e9eca9d0cbe5393e --- /dev/null +++ b/4AA-large/train/FHNA-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.494 1.304 0.835 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.647 1.435 -0.990 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 31 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 32 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 33 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 34 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 35 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 36 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 37 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 38 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 48 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 49 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 50 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 51 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 52 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 61 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ALA A 4 15.666 9.038 0.008 1.00 0.00 O +TER 65 ALA A 4 +END diff --git a/4AA-large/train/FITQ-traj-arrays.npz b/4AA-large/train/FITQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f9a46ee033459bbee857e097708c86ad349ba4ff --- /dev/null +++ b/4AA-large/train/FITQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:526ec741ab098d67f276a43394f829e1df7d450e9c73d8a9a80bae4f61cbb39a +size 122401800 diff --git a/4AA-large/train/FITQ-traj-state0.pdb b/4AA-large/train/FITQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3d84dc8b209b6094f2b6a9f71c82e2f92c39da76 --- /dev/null +++ b/4AA-large/train/FITQ-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.500 1.303 0.842 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.631 1.438 -0.979 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 28 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 29 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 30 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 31 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 32 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 33 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 34 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 35 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 36 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 37 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 38 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 39 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 40 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 49 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 50 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 51 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 52 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 53 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 54 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 66 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 67 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 68 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 69 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 70 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 71 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT GLN A 4 15.665 9.050 0.065 1.00 0.00 O +TER 74 GLN A 4 +END diff --git a/4AA-large/train/FKDS-traj-arrays.npz b/4AA-large/train/FKDS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..42b69fa6b766ab9d4deb0eeec436249b43f15d2b --- /dev/null +++ b/4AA-large/train/FKDS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:75aae79761309e4b2437690e21ba170628bb98d9c77d8e0f54e7de0afc5b9c4d +size 114066341 diff --git a/4AA-large/train/FKDS-traj-state0.pdb b/4AA-large/train/FKDS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..743bddcf32cead6a55ff60503ff55d917a22d924 --- /dev/null +++ b/4AA-large/train/FKDS-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.630 1.449 -0.979 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.495 1.297 0.836 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 36 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 37 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 38 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 39 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 40 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 41 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 42 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 43 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 44 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 45 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 46 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 47 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 48 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 49 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 50 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 51 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 52 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 53 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 54 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 55 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 65 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 66 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT SER A 4 15.666 9.052 0.033 1.00 0.00 O +TER 69 SER A 4 +END diff --git a/4AA-large/train/FLEP-traj-arrays.npz b/4AA-large/train/FLEP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f555365dc593244630c42628bc4f5d0cff5acca7 --- /dev/null +++ b/4AA-large/train/FLEP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:da25ce3c7ef1913406255e28ba4de18891e97a8f4268c3f1f5f1962522e77f2b +size 118966972 diff --git a/4AA-large/train/FLEP-traj-state0.pdb b/4AA-large/train/FLEP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e26dc1b2f9b3f89ffe6bf04adf17a74b316e0136 --- /dev/null +++ b/4AA-large/train/FLEP-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.640 1.432 -0.984 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.495 1.306 0.837 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 33 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 34 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 35 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 36 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 37 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 39 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 40 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 50 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 51 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 52 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 53 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 54 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 55 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 59 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 60 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 61 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 62 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 63 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 64 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 65 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 66 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 67 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 68 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 69 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 70 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 71 OXT PRO A 4 15.666 7.080 1.226 1.00 0.00 O +TER 72 PRO A 4 +END diff --git a/4AA-large/train/FLRK-traj-arrays.npz b/4AA-large/train/FLRK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5757e3ab92f2064db7ca894a3486d9b5f12a59ab --- /dev/null +++ b/4AA-large/train/FLRK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:36639a351beb2bcbc0622534a522ec01ac96f1c870fe1525ad011120f9668e0a +size 147262883 diff --git a/4AA-large/train/FLRK-traj-state0.pdb b/4AA-large/train/FLRK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2cc52f7b883fb8d66969dc7906965c1d1534fb28 --- /dev/null +++ b/4AA-large/train/FLRK-traj-state0.pdb @@ -0,0 +1,91 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.632 1.445 -0.980 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.489 1.304 0.831 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 33 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 34 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 35 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 36 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 37 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 39 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 40 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 56 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 57 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 58 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 59 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 60 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 61 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 62 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 63 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 64 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 65 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 66 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 67 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 68 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 69 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 70 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 71 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 72 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 73 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 74 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 75 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 76 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 77 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 78 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 79 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 80 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 81 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 82 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 83 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 84 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 85 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 86 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 87 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 88 OXT LYS A 4 15.666 9.051 0.040 1.00 0.00 O +TER 89 LYS A 4 +END diff --git a/4AA-large/train/FMIF-traj-arrays.npz b/4AA-large/train/FMIF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..22046624b84dfc695339a62d631ce80f1b8c032c --- /dev/null +++ b/4AA-large/train/FMIF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fbab570456acab2ab5ff0692c147de9f22f078f01b846d0a1c1c8beb423f3b60 +size 132382764 diff --git a/4AA-large/train/FMIF-traj-state0.pdb b/4AA-large/train/FMIF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..26d0458233d8cf012307c801d9bffcfdb9a95ca4 --- /dev/null +++ b/4AA-large/train/FMIF-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.493 1.307 0.835 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.641 1.443 -0.986 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 34 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 35 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 36 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 37 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 38 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 45 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 46 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 47 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 48 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 49 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 50 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 51 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 52 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 53 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 54 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 55 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 56 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 57 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 67 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 68 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 69 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 70 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 71 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 72 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 73 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 74 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 75 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 76 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 77 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT PHE A 4 15.661 9.064 0.070 1.00 0.00 O +TER 80 PHE A 4 +END diff --git a/4AA-large/train/FNDL-traj-arrays.npz b/4AA-large/train/FNDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8fe77fbba055639b5f2d0d7afa0da85f0e62bb30 --- /dev/null +++ b/4AA-large/train/FNDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1d065fe46c7b5b162925f48b8fc676cdabd8eaa1835ca8284a1592ee072dd07e +size 114039275 diff --git a/4AA-large/train/FNDL-traj-state0.pdb b/4AA-large/train/FNDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9723698cb0da125d1cd0d211fdc8c917f50891f6 --- /dev/null +++ b/4AA-large/train/FNDL-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.643 1.453 -0.989 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.488 1.300 0.829 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 31 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 32 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 33 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 34 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 35 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 45 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 46 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 47 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 59 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 60 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 61 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 62 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 65 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT LEU A 4 15.667 9.066 0.039 1.00 0.00 O +TER 69 LEU A 4 +END diff --git a/4AA-large/train/FNRA-traj-arrays.npz b/4AA-large/train/FNRA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..64c753460f167cf81f9dff9390bdf6b52ac7c23a --- /dev/null +++ b/4AA-large/train/FNRA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4eb3fcef70c0fcbfd1c23f33a670273e6a06cc4231321430a8aceb757087c15b +size 118941590 diff --git a/4AA-large/train/FNRA-traj-state0.pdb b/4AA-large/train/FNRA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..afd7b3ed61e35ba1c201b1315d69d1dca877b536 --- /dev/null +++ b/4AA-large/train/FNRA-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.497 1.300 0.838 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.644 1.447 -0.988 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 31 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 32 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 33 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 34 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 35 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 50 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 51 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 52 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 53 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 54 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 55 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 56 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 57 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 58 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 59 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 68 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT ALA A 4 15.666 9.034 -0.002 1.00 0.00 O +TER 72 ALA A 4 +END diff --git a/4AA-large/train/FNSR-traj-arrays.npz b/4AA-large/train/FNSR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3afe1656b088874e2b5feee8e9a923bfdd406336 --- /dev/null +++ b/4AA-large/train/FNSR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2215802a4709f787a477a15a81bf7dfe118b2e80bee3fd4a3a891ee9f2ac9de9 +size 120760293 diff --git a/4AA-large/train/FNSR-traj-state0.pdb b/4AA-large/train/FNSR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ea48acde8e9eef44154a9601cbba12a32ef845b7 --- /dev/null +++ b/4AA-large/train/FNSR-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.497 1.309 0.839 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.647 1.441 -0.990 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 31 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 32 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 33 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 34 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 35 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 45 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 46 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 59 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 62 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 63 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 64 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 65 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 66 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 67 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 68 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 69 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 70 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ARG A 4 15.665 9.051 0.060 1.00 0.00 O +TER 73 ARG A 4 +END diff --git a/4AA-large/train/FNTE-traj-arrays.npz b/4AA-large/train/FNTE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..becb81e4795e63d5d6bd893c45fc631bb754b40a --- /dev/null +++ b/4AA-large/train/FNTE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cbd37f9dd3bebdca51613e277d86163bda3d6eb37085ecb63efde32606b34b4c +size 110744270 diff --git a/4AA-large/train/FNTE-traj-state0.pdb b/4AA-large/train/FNTE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d0185751f5eccde237f07476f955437fd52f1f2 --- /dev/null +++ b/4AA-large/train/FNTE-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.639 1.442 -0.985 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.495 1.305 0.838 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 31 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 32 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 33 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 34 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 35 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 44 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 45 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 46 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 47 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 48 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 49 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 61 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 62 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 63 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 64 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT GLU A 4 15.665 9.050 0.066 1.00 0.00 O +TER 67 GLU A 4 +END diff --git a/4AA-large/train/FNVI-traj-arrays.npz b/4AA-large/train/FNVI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..294646769a714ef39c9202cadd3338c3f87d886e --- /dev/null +++ b/4AA-large/train/FNVI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:145407972fc478a50754311322baaf9a410da956fad4b859e8a923b8ead792e9 +size 120725516 diff --git a/4AA-large/train/FNVI-traj-state0.pdb b/4AA-large/train/FNVI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7fd3dcf145453df0a44ca9cba58b4ef3c146180a --- /dev/null +++ b/4AA-large/train/FNVI-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.650 1.445 -0.993 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.482 1.298 0.822 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 31 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 32 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 33 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 34 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 35 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 44 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 45 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 46 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 47 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 50 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 58 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 59 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 60 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 61 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 62 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 63 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 64 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 65 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 66 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 67 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 68 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 69 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 70 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ILE A 4 15.666 9.052 0.064 1.00 0.00 O +TER 73 ILE A 4 +END diff --git a/4AA-large/train/FPFQ-traj-arrays.npz b/4AA-large/train/FPFQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8d4d1a2e7374a5d30abe66ce9643966ca9f4b3fd --- /dev/null +++ b/4AA-large/train/FPFQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e2d03bc608081c2aea3dd9cd5bc6bac8a7b5717c5dd42d78d0068b3c56391507 +size 124039842 diff --git a/4AA-large/train/FPFQ-traj-state0.pdb b/4AA-large/train/FPFQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..45d800b00f101d2a9ad4f8bbf3b4caa12e895bad --- /dev/null +++ b/4AA-large/train/FPFQ-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.644 1.435 -0.988 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.487 1.304 0.828 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 25 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 26 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 27 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 28 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 29 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 30 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 31 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 32 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 33 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 34 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 35 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 36 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 37 N PHE A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 38 H PHE A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 39 CA PHE A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 40 HA PHE A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 41 CB PHE A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 42 HB2 PHE A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 43 HB3 PHE A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 44 CG PHE A 3 10.461 0.333 3.787 1.00 0.00 C +ATOM 45 CD1 PHE A 3 10.232 -1.037 3.962 1.00 0.00 C +ATOM 46 HD1 PHE A 3 9.601 -1.579 3.258 1.00 0.00 H +ATOM 47 CE1 PHE A 3 10.813 -1.712 5.043 1.00 0.00 C +ATOM 48 HE1 PHE A 3 10.635 -2.778 5.179 1.00 0.00 H +ATOM 49 CZ PHE A 3 11.624 -1.016 5.948 1.00 0.00 C +ATOM 50 HZ PHE A 3 12.077 -1.541 6.789 1.00 0.00 H +ATOM 51 CE2 PHE A 3 11.853 0.354 5.773 1.00 0.00 C +ATOM 52 HE2 PHE A 3 12.484 0.895 6.477 1.00 0.00 H +ATOM 53 CD2 PHE A 3 11.271 1.028 4.693 1.00 0.00 C +ATOM 54 HD2 PHE A 3 11.449 2.095 4.556 1.00 0.00 H +ATOM 55 C PHE A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 56 O PHE A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 57 N GLN A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 58 H GLN A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 59 CA GLN A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 60 HA GLN A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 61 CB GLN A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 62 HB2 GLN A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 63 HB3 GLN A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 64 CG GLN A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 65 HG2 GLN A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 66 HG3 GLN A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 67 CD GLN A 4 16.347 5.138 3.563 1.00 0.00 C +ATOM 68 OE1 GLN A 4 15.566 6.087 3.537 1.00 0.00 O +ATOM 69 NE2 GLN A 4 17.673 5.292 3.600 1.00 0.00 N +ATOM 70 HE21 GLN A 4 18.070 6.220 3.607 1.00 0.00 H +ATOM 71 HE22 GLN A 4 18.272 4.479 3.620 1.00 0.00 H +ATOM 72 C GLN A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 73 O GLN A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 74 OXT GLN A 4 15.656 1.614 4.739 1.00 0.00 O +TER 75 GLN A 4 +END diff --git a/4AA-large/train/FPGF-traj-arrays.npz b/4AA-large/train/FPGF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d0856f10ec919335e0afa37f12e495645324d4bb --- /dev/null +++ b/4AA-large/train/FPGF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f43cbaa7e0ff33e1535b15e71b0990a9568fce0b2f20f7eb6fa3b278f2d35269 +size 107375714 diff --git a/4AA-large/train/FPGF-traj-state0.pdb b/4AA-large/train/FPGF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ebeee8cd7b066e1e2043a22bb87ae6b993aad2c --- /dev/null +++ b/4AA-large/train/FPGF-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.491 1.305 0.833 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.649 1.432 -0.991 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 25 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 26 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 27 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 28 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 29 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 30 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 31 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 32 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 33 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 34 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 35 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 36 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 37 N GLY A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 38 H GLY A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 39 CA GLY A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 40 HA2 GLY A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 41 HA3 GLY A 3 9.909 1.488 2.574 1.00 0.00 H +ATOM 42 C GLY A 3 11.670 2.699 2.445 1.00 0.00 C +ATOM 43 O GLY A 3 12.179 3.278 1.488 1.00 0.00 O +ATOM 44 N PHE A 4 12.387 2.176 3.442 1.00 0.00 N +ATOM 45 H PHE A 4 11.923 1.710 4.208 1.00 0.00 H +ATOM 46 CA PHE A 4 13.834 2.254 3.466 1.00 0.00 C +ATOM 47 HA PHE A 4 14.240 1.756 2.586 1.00 0.00 H +ATOM 48 CB PHE A 4 14.306 3.704 3.468 1.00 0.00 C +ATOM 49 HB2 PHE A 4 13.945 4.205 2.569 1.00 0.00 H +ATOM 50 HB3 PHE A 4 13.914 4.214 4.348 1.00 0.00 H +ATOM 51 CG PHE A 4 15.804 3.888 3.493 1.00 0.00 C +ATOM 52 CD1 PHE A 4 16.352 5.176 3.496 1.00 0.00 C +ATOM 53 HD1 PHE A 4 15.696 6.047 3.480 1.00 0.00 H +ATOM 54 CE1 PHE A 4 17.741 5.347 3.519 1.00 0.00 C +ATOM 55 HE1 PHE A 4 18.167 6.350 3.522 1.00 0.00 H +ATOM 56 CZ PHE A 4 18.583 4.228 3.539 1.00 0.00 C +ATOM 57 HZ PHE A 4 19.665 4.361 3.558 1.00 0.00 H +ATOM 58 CE2 PHE A 4 18.036 2.940 3.536 1.00 0.00 C +ATOM 59 HE2 PHE A 4 18.691 2.069 3.552 1.00 0.00 H +ATOM 60 CD2 PHE A 4 16.646 2.770 3.513 1.00 0.00 C +ATOM 61 HD2 PHE A 4 16.220 1.766 3.510 1.00 0.00 H +ATOM 62 C PHE A 4 14.398 1.581 4.709 1.00 0.00 C +ATOM 63 O PHE A 4 13.647 1.063 5.533 1.00 0.00 O +ATOM 64 OXT PHE A 4 15.682 1.599 4.659 1.00 0.00 O +TER 65 PHE A 4 +END diff --git a/4AA-large/train/FPHV-traj-arrays.npz b/4AA-large/train/FPHV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..303d508e148b12b2fc857f0e0e543ae53aab8fc4 --- /dev/null +++ b/4AA-large/train/FPHV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:15ed2ba856e64b3a87149d767235f6ca9541330c47c78dd81631f40eb8474acd +size 117430515 diff --git a/4AA-large/train/FPHV-traj-state0.pdb b/4AA-large/train/FPHV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..757718f12289ed9fd6327a8faa0c2df3a71cf734 --- /dev/null +++ b/4AA-large/train/FPHV-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.648 1.437 -0.991 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.490 1.304 0.832 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 25 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 26 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 27 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 28 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 29 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 30 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 31 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 32 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 33 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 34 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 35 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 36 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 37 N HIS A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 38 H HIS A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 39 CA HIS A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 40 HA HIS A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 41 CB HIS A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 42 HB2 HIS A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 43 HB3 HIS A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 44 CG HIS A 3 10.461 0.333 3.787 1.00 0.00 C +ATOM 45 ND1 HIS A 3 10.261 -1.026 4.001 1.00 0.00 N +ATOM 46 CE1 HIS A 3 10.930 -1.371 5.085 1.00 0.00 C +ATOM 47 HE1 HIS A 3 10.909 -2.404 5.433 1.00 0.00 H +ATOM 48 NE2 HIS A 3 11.537 -0.315 5.566 1.00 0.00 N +ATOM 49 HE2 HIS A 3 12.117 -0.306 6.393 1.00 0.00 H +ATOM 50 CD2 HIS A 3 11.271 0.769 4.788 1.00 0.00 C +ATOM 51 HD2 HIS A 3 11.698 1.739 5.042 1.00 0.00 H +ATOM 52 C HIS A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 53 O HIS A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 54 N VAL A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 55 H VAL A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 56 CA VAL A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 57 HA VAL A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 58 CB VAL A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 59 HB VAL A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 60 CG1 VAL A 4 13.746 4.393 4.739 1.00 0.00 C +ATOM 61 HG11 VAL A 4 14.094 3.890 5.642 1.00 0.00 H +ATOM 62 HG12 VAL A 4 14.089 5.427 4.745 1.00 0.00 H +ATOM 63 HG13 VAL A 4 12.657 4.372 4.710 1.00 0.00 H +ATOM 64 CG2 VAL A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 65 HG21 VAL A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 66 HG22 VAL A 4 16.171 4.742 3.560 1.00 0.00 H +ATOM 67 HG23 VAL A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 68 C VAL A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 69 O VAL A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 70 OXT VAL A 4 15.657 1.614 4.740 1.00 0.00 O +TER 71 VAL A 4 +END diff --git a/4AA-large/train/FPLT-traj-arrays.npz b/4AA-large/train/FPLT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..032123f658b97c5d6c0a8d3c37ee1291fb84e162 --- /dev/null +++ b/4AA-large/train/FPLT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:06e3df1085a9303c5e5c2a8c1e5a80bae23e5171e87b2dc4baa25ee0d48fc85e +size 117406806 diff --git a/4AA-large/train/FPLT-traj-state0.pdb b/4AA-large/train/FPLT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d10b23e0546921932971db4707f14f9cfaf20c60 --- /dev/null +++ b/4AA-large/train/FPLT-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.490 1.303 0.832 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.644 1.443 -0.988 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 25 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 26 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 27 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 28 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 29 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 30 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 31 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 32 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 33 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 34 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 35 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 36 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 37 N LEU A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 38 H LEU A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 39 CA LEU A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 40 HA LEU A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 41 CB LEU A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 42 HB2 LEU A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 43 HB3 LEU A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 44 CG LEU A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 45 HG LEU A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 46 CD1 LEU A 3 10.037 1.151 5.103 1.00 0.00 C +ATOM 47 HD11 LEU A 3 8.959 1.019 5.197 1.00 0.00 H +ATOM 48 HD12 LEU A 3 10.533 0.718 5.972 1.00 0.00 H +ATOM 49 HD13 LEU A 3 10.269 2.215 5.045 1.00 0.00 H +ATOM 50 CD2 LEU A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 51 HD21 LEU A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 52 HD22 LEU A 3 10.698 -1.467 4.787 1.00 0.00 H +ATOM 53 HD23 LEU A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 54 C LEU A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 55 O LEU A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 56 N THR A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 57 H THR A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 58 CA THR A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 59 HA THR A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 60 CB THR A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 61 HB THR A 4 15.392 3.700 3.543 1.00 0.00 H +ATOM 62 CG2 THR A 4 13.815 4.382 2.250 1.00 0.00 C +ATOM 63 HG21 THR A 4 12.726 4.361 2.219 1.00 0.00 H +ATOM 64 HG22 THR A 4 14.159 5.417 2.255 1.00 0.00 H +ATOM 65 HG23 THR A 4 14.213 3.872 1.373 1.00 0.00 H +ATOM 66 OG1 THR A 4 13.781 4.348 4.663 1.00 0.00 O +ATOM 67 HG1 THR A 4 14.083 5.259 4.668 1.00 0.00 H +ATOM 68 C THR A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 69 O THR A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 70 OXT THR A 4 15.657 1.618 4.730 1.00 0.00 O +TER 71 THR A 4 +END diff --git a/4AA-large/train/FQKN-traj-arrays.npz b/4AA-large/train/FQKN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..55f4a29f112bdf82b5d88f2feabcc5e8c03e3ac8 --- /dev/null +++ b/4AA-large/train/FQKN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ae686ec36ba622274f0a8d797c7f055fc7d185184ad2bff32737152ae04edd32 +size 127370943 diff --git a/4AA-large/train/FQKN-traj-state0.pdb b/4AA-large/train/FQKN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9dc2f0cde79715568398195c3f42edbd3249d035 --- /dev/null +++ b/4AA-large/train/FQKN-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.639 1.443 -0.985 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.497 1.306 0.839 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 34 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 35 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 36 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 37 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 38 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 52 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 53 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 54 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 55 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 56 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 57 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 58 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 59 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 60 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 69 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 70 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 71 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 72 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 73 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 74 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT ASN A 4 15.664 9.065 0.048 1.00 0.00 O +TER 77 ASN A 4 +END diff --git a/4AA-large/train/FQNM-traj-arrays.npz b/4AA-large/train/FQNM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b2771d81f5d1bd35f14bf550bd4ba1d0ed67476e --- /dev/null +++ b/4AA-large/train/FQNM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d1c7e39e8472f237918f8c01c15b89759396aaf27c53f5542d22cf12e22e713f +size 119078306 diff --git a/4AA-large/train/FQNM-traj-state0.pdb b/4AA-large/train/FQNM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0dfa647c38ba64765a9c9290197af83f4987890b --- /dev/null +++ b/4AA-large/train/FQNM-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.503 1.299 0.843 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.641 1.447 -0.986 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 34 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 35 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 36 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 37 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 38 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 48 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 49 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 50 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 51 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 52 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 65 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 66 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 67 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 68 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 69 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT MET A 4 15.666 9.054 0.046 1.00 0.00 O +TER 72 MET A 4 +END diff --git a/4AA-large/train/FQQN-traj-arrays.npz b/4AA-large/train/FQQN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..53aa4fc5578b56c10e41fef2021ee733c1299944 --- /dev/null +++ b/4AA-large/train/FQQN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2c7f67ad12d250fa66df4ca1e544154b61841d5856eadfd6d66547bb8d79875c +size 119048858 diff --git a/4AA-large/train/FQQN-traj-state0.pdb b/4AA-large/train/FQQN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..673c07f6d9a3b80e3c33f63fc1c2b20ba156450c --- /dev/null +++ b/4AA-large/train/FQQN-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.493 1.307 0.835 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.644 1.440 -0.988 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 34 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 35 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 36 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 37 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 38 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 51 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 52 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 53 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 54 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 55 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 65 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 66 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 67 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 68 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 69 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT ASN A 4 15.664 9.066 0.051 1.00 0.00 O +TER 72 ASN A 4 +END diff --git a/4AA-large/train/FRKY-traj-arrays.npz b/4AA-large/train/FRKY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..aeae549a3414cadf5fa8c52f33eaeb7d298d0d88 --- /dev/null +++ b/4AA-large/train/FRKY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:903370158eeb166d0f2d7de422aeca7124eaa9bb45911517e092e059923376cc +size 150715255 diff --git a/4AA-large/train/FRKY-traj-state0.pdb b/4AA-large/train/FRKY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a82680f27946c2fada9afda84a39b5152b2da40a --- /dev/null +++ b/4AA-large/train/FRKY-traj-state0.pdb @@ -0,0 +1,93 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.490 1.307 0.833 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.636 1.441 -0.982 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 36 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 37 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 38 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 39 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 40 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 41 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 42 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 43 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 44 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 45 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 53 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 54 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 55 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 56 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 57 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 58 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 59 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 60 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 61 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 62 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 63 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 64 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 65 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 66 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 67 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 68 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 69 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 70 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 71 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 72 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 73 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 74 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 75 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 76 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 77 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 78 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 79 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 80 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 81 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 82 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 83 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 84 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 85 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 86 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 87 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 88 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 89 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 90 OXT TYR A 4 15.662 9.067 0.052 1.00 0.00 O +TER 91 TYR A 4 +END diff --git a/4AA-large/train/FSDG-traj-arrays.npz b/4AA-large/train/FSDG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7e461eafdc1676f4a218021daa4cda0a1b3e0552 --- /dev/null +++ b/4AA-large/train/FSDG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:29c887b370a1a7a60b6408114a99c00f7d168f343341ffa23a191336e72c2e13 +size 89037404 diff --git a/4AA-large/train/FSDG-traj-state0.pdb b/4AA-large/train/FSDG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6fe9012b9a37a7a13a4e68b6cce6b68815cd01cb --- /dev/null +++ b/4AA-large/train/FSDG-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.641 1.442 -0.986 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.494 1.306 0.837 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 31 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 32 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 42 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 43 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 44 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 51 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 52 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 53 OXT GLY A 4 15.647 9.046 -0.019 1.00 0.00 O +TER 54 GLY A 4 +END diff --git a/4AA-large/train/FSKL-traj-arrays.npz b/4AA-large/train/FSKL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4651a76a6c2df8668dc882c7507cc6185e6734d3 --- /dev/null +++ b/4AA-large/train/FSKL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:386e69df95fc7f1cf6f7ff8ffce037ab85db6eb6669288fd379bc3def1c1f221 +size 125635463 diff --git a/4AA-large/train/FSKL-traj-state0.pdb b/4AA-large/train/FSKL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8b3e4412e0b52a9f1f5ac0b2b29dd5b0385a689f --- /dev/null +++ b/4AA-large/train/FSKL-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.629 1.442 -0.978 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.506 1.301 0.847 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 31 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 32 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 48 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 49 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 50 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 51 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 52 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 53 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 54 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 66 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 67 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 68 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 69 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 70 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 71 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 72 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 73 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LEU A 4 15.667 9.062 0.036 1.00 0.00 O +TER 76 LEU A 4 +END diff --git a/4AA-large/train/FSNI-traj-arrays.npz b/4AA-large/train/FSNI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b7b95ab7b7a391af1a824d903309e9e811ce7876 --- /dev/null +++ b/4AA-large/train/FSNI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:851f76226f4d68d9e1366fef8c913ee7af3d286d6e693fcb52d09707b985260c +size 112358131 diff --git a/4AA-large/train/FSNI-traj-state0.pdb b/4AA-large/train/FSNI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fc70b042287df3df3ba7c5d681f82ba133364aa2 --- /dev/null +++ b/4AA-large/train/FSNI-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.494 1.304 0.836 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.640 1.441 -0.985 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 31 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 32 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 42 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 43 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 44 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 45 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 46 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 53 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 54 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 55 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 56 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 57 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 58 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 59 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 60 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 61 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 62 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 63 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 64 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 65 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ILE A 4 15.667 9.056 0.056 1.00 0.00 O +TER 68 ILE A 4 +END diff --git a/4AA-large/train/FSVE-traj-arrays.npz b/4AA-large/train/FSVE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..24c8cb671865897782eaf61f70279e674a2788fb --- /dev/null +++ b/4AA-large/train/FSVE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:09a3a02d160c7a384574d51fe78b7e22cc30c02e2ec4e78d867e9f155b2e886c +size 109067423 diff --git a/4AA-large/train/FSVE-traj-state0.pdb b/4AA-large/train/FSVE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..24f594461d06479bcf455c874e96f603d626290b --- /dev/null +++ b/4AA-large/train/FSVE-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.642 1.444 -0.987 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.493 1.306 0.835 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 31 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 32 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 41 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 42 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 43 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 44 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 47 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 60 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 61 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 62 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 63 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT GLU A 4 15.666 9.052 0.061 1.00 0.00 O +TER 66 GLU A 4 +END diff --git a/4AA-large/train/FSVI-traj-arrays.npz b/4AA-large/train/FSVI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..45f3906fa6f86c99d5ebbecf129f1159b6652132 --- /dev/null +++ b/4AA-large/train/FSVI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2782ab355cfb8db293cd7e1faae645d98180941ab43532fd6ed4bfaf56c78af1 +size 115700864 diff --git a/4AA-large/train/FSVI-traj-state0.pdb b/4AA-large/train/FSVI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b93f5bd37776cb6bd3e7525d1189b87735c4b205 --- /dev/null +++ b/4AA-large/train/FSVI-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.643 1.443 -0.988 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.493 1.309 0.836 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 31 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 32 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 41 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 42 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 43 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 44 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 47 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 55 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 56 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 57 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 58 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 59 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 60 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 61 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 62 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 63 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 64 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 65 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 66 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 67 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT ILE A 4 15.666 9.052 0.064 1.00 0.00 O +TER 70 ILE A 4 +END diff --git a/4AA-large/train/FTKD-traj-arrays.npz b/4AA-large/train/FTKD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cee8ef96d3642e69388b004db800a79916318375 --- /dev/null +++ b/4AA-large/train/FTKD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3876b4af8e553c6b7d5d6b529e772f8a843d3cb96f1a8a32e95e859457537861 +size 119003301 diff --git a/4AA-large/train/FTKD-traj-state0.pdb b/4AA-large/train/FTKD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..83fc79e1eb62beaca3cda7bd3f0f083b54620243 --- /dev/null +++ b/4AA-large/train/FTKD-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.499 1.308 0.842 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.632 1.440 -0.980 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 30 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 31 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 32 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 33 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 34 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 35 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 50 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 51 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 52 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 53 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 54 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 55 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 56 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 57 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 67 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 68 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 69 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT ASP A 4 15.664 9.059 0.077 1.00 0.00 O +TER 72 ASP A 4 +END diff --git a/4AA-large/train/FTLK-traj-arrays.npz b/4AA-large/train/FTLK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ef607e4dbdb1eb2a7009dbef3b09d042568535e1 --- /dev/null +++ b/4AA-large/train/FTLK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:43af51858978b3c7a763df1273532c46b7b79686e6063d6fd34056a4a05fb023 +size 130704848 diff --git a/4AA-large/train/FTLK-traj-state0.pdb b/4AA-large/train/FTLK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b9287abc0d4d95b341cf2b7b94cf1672f772a880 --- /dev/null +++ b/4AA-large/train/FTLK-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.629 1.436 -0.978 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.497 1.302 0.839 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 30 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 31 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 32 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 33 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 34 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 35 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 47 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 48 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 49 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 50 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 53 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 66 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 67 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 68 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 69 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 70 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 71 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 72 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 73 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 74 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 75 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 76 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT LYS A 4 15.665 9.054 0.054 1.00 0.00 O +TER 79 LYS A 4 +END diff --git a/4AA-large/train/FVEG-traj-arrays.npz b/4AA-large/train/FVEG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f0cf5b886c6da8bca1bfeb6d88b8dd68b105313f --- /dev/null +++ b/4AA-large/train/FVEG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8165801317cc593f6cb069b5f3eecd937f9683c4d0346ff2c9ba28f146e8b848 +size 102331216 diff --git a/4AA-large/train/FVEG-traj-state0.pdb b/4AA-large/train/FVEG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6af826619f42121e79089de4dfcba283950ab6ab --- /dev/null +++ b/4AA-large/train/FVEG-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.637 1.442 -0.983 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.499 1.301 0.840 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 30 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 31 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 32 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 33 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 34 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 36 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 37 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 47 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 48 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 49 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 50 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 51 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 52 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 59 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 60 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 61 OXT GLY A 4 15.647 9.043 -0.015 1.00 0.00 O +TER 62 GLY A 4 +END diff --git a/4AA-large/train/FVFL-traj-arrays.npz b/4AA-large/train/FVFL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6b7df78a1e2352ce9bb51e3c6ce552a7387fd0e1 --- /dev/null +++ b/4AA-large/train/FVFL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e1fc35118933f6ded96374e7b68db48cc457491b3182840bfe8ea4c76df5809e +size 130613720 diff --git a/4AA-large/train/FVFL-traj-state0.pdb b/4AA-large/train/FVFL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d1ce9f2bd9abde8d7354b139dda635e70b0bb751 --- /dev/null +++ b/4AA-large/train/FVFL-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.498 1.308 0.842 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.632 1.445 -0.980 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 30 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 31 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 32 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 33 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 34 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 36 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 37 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 47 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 48 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 49 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 50 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 51 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 52 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 53 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 54 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 55 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 56 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 57 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 67 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 68 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 69 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 70 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 71 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 72 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 73 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 74 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 75 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 76 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT LEU A 4 15.667 9.064 0.018 1.00 0.00 O +TER 79 LEU A 4 +END diff --git a/4AA-large/train/FVKQ-traj-arrays.npz b/4AA-large/train/FVKQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..32378704aa7e3ef8507698db5fb48067f7c0c125 --- /dev/null +++ b/4AA-large/train/FVKQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dd379ad136b366e97aeadd9243a9dc024d1324206ef837b71554be60d047705f +size 130656113 diff --git a/4AA-large/train/FVKQ-traj-state0.pdb b/4AA-large/train/FVKQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2736628f1140f331d5979fa56fa06e6e87e50f40 --- /dev/null +++ b/4AA-large/train/FVKQ-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.511 1.305 0.853 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.620 1.438 -0.971 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 30 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 31 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 32 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 33 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 34 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 36 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 37 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 53 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 54 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 55 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 56 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 57 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 58 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 59 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 69 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 70 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 71 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 72 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 73 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 74 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 75 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 76 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT GLN A 4 15.666 9.052 0.045 1.00 0.00 O +TER 79 GLN A 4 +END diff --git a/4AA-large/train/FYAP-traj-arrays.npz b/4AA-large/train/FYAP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..474c42c3601ec738a378c816f2a77a1b010fbc60 --- /dev/null +++ b/4AA-large/train/FYAP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:60882a9000dc25077e3429950cf529f47b942b74cdcc63e8b1a0af975c1715de +size 114104759 diff --git a/4AA-large/train/FYAP-traj-state0.pdb b/4AA-large/train/FYAP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf5e40fd573eb02367a5850f172c422708d98bdd --- /dev/null +++ b/4AA-large/train/FYAP-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.631 1.460 -0.980 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.498 1.301 0.838 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 31 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 32 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 33 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 34 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 35 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 36 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 37 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 38 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 39 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 40 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 41 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 42 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 51 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 56 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 57 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 58 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 59 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 60 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 61 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 62 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 63 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 64 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 65 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 66 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 67 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 68 OXT PRO A 4 15.665 7.095 1.233 1.00 0.00 O +TER 69 PRO A 4 +END diff --git a/4AA-large/train/FYHV-traj-arrays.npz b/4AA-large/train/FYHV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a6e8294a1ece22730b277fdb9265e175643cd83e --- /dev/null +++ b/4AA-large/train/FYHV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9395ea66d605beca2a80225b976609ed6f7166d0ce267f853559ef25e6b9b232 +size 129029829 diff --git a/4AA-large/train/FYHV-traj-state0.pdb b/4AA-large/train/FYHV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..baa630693ec02ac5eb04cafe25b35c066622fd24 --- /dev/null +++ b/4AA-large/train/FYHV-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.623 1.437 -0.972 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.513 1.299 0.853 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 31 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 32 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 33 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 34 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 35 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 36 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 37 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 38 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 39 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 40 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 41 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 42 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 52 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 53 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 54 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 55 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 56 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 57 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 58 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 59 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 68 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 69 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 70 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 71 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 72 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 73 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 74 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 75 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT VAL A 4 15.668 9.056 0.027 1.00 0.00 O +TER 78 VAL A 4 +END diff --git a/4AA-large/train/GADG-traj-arrays.npz b/4AA-large/train/GADG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..378264cffe01d12995d2ed3af2aac65ca4ac8134 --- /dev/null +++ b/4AA-large/train/GADG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a8290297832bb9bae68648d252731f908b794d06802250c68d207eaf856bff7c +size 65724243 diff --git a/4AA-large/train/GADG-traj-state0.pdb b/4AA-large/train/GADG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..acd438c7022c3c5e0d3da1971e7c3a845a4e2a5d --- /dev/null +++ b/4AA-large/train/GADG-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.569 1.435 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.433 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ALA A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ALA A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ALA A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ALA A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ALA A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB1 ALA A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 16 HB2 ALA A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 17 HB3 ALA A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 18 C ALA A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 19 O ALA A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 20 N ASP A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 21 H ASP A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 22 CA ASP A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 23 HA ASP A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 24 CB ASP A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 27 CG ASP A 3 10.539 8.770 1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 3 9.945 9.721 0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 3 11.673 8.837 1.741 1.00 0.00 O +ATOM 30 C ASP A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 31 O ASP A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 32 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 33 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 34 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 35 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 36 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 37 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 38 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 39 OXT GLY A 4 15.721 8.901 -0.019 1.00 0.00 O +TER 40 GLY A 4 +END diff --git a/4AA-large/train/GALG-traj-arrays.npz b/4AA-large/train/GALG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ffdc2ef678ded87fa71c2600d2b01bcbf0b5f69e --- /dev/null +++ b/4AA-large/train/GALG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b2cc67add64584d3630da32832f166eb250139668af7af89f571b5a0bccfdc2d +size 77388143 diff --git a/4AA-large/train/GALG-traj-state0.pdb b/4AA-large/train/GALG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b6498214f7ca26c988d1fe5ab5d47aff9358f298 --- /dev/null +++ b/4AA-large/train/GALG-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.574 1.437 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.567 1.432 -0.927 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ALA A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ALA A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ALA A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ALA A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ALA A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB1 ALA A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 16 HB2 ALA A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 17 HB3 ALA A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 18 C ALA A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 19 O ALA A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 20 N LEU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 21 H LEU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 22 CA LEU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 23 HA LEU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 24 CB LEU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 25 HB2 LEU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 26 HB3 LEU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 27 CG LEU A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 28 HG LEU A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 29 CD1 LEU A 3 10.127 9.527 -0.063 1.00 0.00 C +ATOM 30 HD11 LEU A 3 9.048 9.687 -0.055 1.00 0.00 H +ATOM 31 HD12 LEU A 3 10.636 10.490 -0.090 1.00 0.00 H +ATOM 32 HD13 LEU A 3 10.400 8.946 -0.944 1.00 0.00 H +ATOM 33 CD2 LEU A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 34 HD21 LEU A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 35 HD22 LEU A 3 10.665 10.544 2.400 1.00 0.00 H +ATOM 36 HD23 LEU A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 37 C LEU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 38 O LEU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 39 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 40 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 41 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 42 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 43 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 44 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 45 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 46 OXT GLY A 4 15.721 8.901 -0.010 1.00 0.00 O +TER 47 GLY A 4 +END diff --git a/4AA-large/train/GARK-traj-arrays.npz b/4AA-large/train/GARK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6c966eec790a06dc035c0e78c943a2b0f630fe19 --- /dev/null +++ b/4AA-large/train/GARK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5dcd75b7a60f070dc3f2d06b5c40800fb0684afca92645d6a387d82d6f3f29a4 +size 110610162 diff --git a/4AA-large/train/GARK-traj-state0.pdb b/4AA-large/train/GARK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..93d24da86c5c2cb1e99583a5b2e2c4c0a108c312 --- /dev/null +++ b/4AA-large/train/GARK-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.560 1.436 0.922 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.580 1.427 -0.937 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ALA A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ALA A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ALA A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ALA A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ALA A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB1 ALA A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 16 HB2 ALA A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 17 HB3 ALA A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 18 C ALA A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 19 O ALA A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 20 N ARG A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 21 H ARG A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 22 CA ARG A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 23 HA ARG A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 24 CB ARG A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 25 HB2 ARG A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 26 HB3 ARG A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 27 CG ARG A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 28 HG2 ARG A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 29 HG3 ARG A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 30 CD ARG A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 31 HD2 ARG A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 32 HD3 ARG A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 33 NE ARG A 3 10.830 10.898 2.424 1.00 0.00 N +ATOM 34 HE ARG A 3 11.445 11.123 1.655 1.00 0.00 H +ATOM 35 CZ ARG A 3 10.665 11.798 3.389 1.00 0.00 C +ATOM 36 NH1 ARG A 3 9.873 11.575 4.434 1.00 0.00 N +ATOM 37 HH11 ARG A 3 9.376 10.699 4.509 1.00 0.00 H +ATOM 38 HH12 ARG A 3 9.772 12.282 5.148 1.00 0.00 H +ATOM 39 NH2 ARG A 3 11.321 12.951 3.287 1.00 0.00 N +ATOM 40 HH21 ARG A 3 11.922 13.118 2.492 1.00 0.00 H +ATOM 41 HH22 ARG A 3 11.216 13.654 4.004 1.00 0.00 H +ATOM 42 C ARG A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 43 O ARG A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 44 N LYS A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 45 H LYS A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 46 CA LYS A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 47 HA LYS A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 48 CB LYS A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 49 HB2 LYS A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 50 HB3 LYS A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 51 CG LYS A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 52 HG2 LYS A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 53 HG3 LYS A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 54 CD LYS A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 55 HD2 LYS A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 56 HD3 LYS A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 57 CE LYS A 4 18.019 6.126 -2.389 1.00 0.00 C +ATOM 58 HE2 LYS A 4 18.381 7.155 -2.380 1.00 0.00 H +ATOM 59 HE3 LYS A 4 18.362 5.613 -1.491 1.00 0.00 H +ATOM 60 NZ LYS A 4 18.540 5.434 -3.577 1.00 0.00 N +ATOM 61 HZ1 LYS A 4 18.222 5.910 -4.410 1.00 0.00 H +ATOM 62 HZ2 LYS A 4 19.549 5.436 -3.552 1.00 0.00 H +ATOM 63 HZ3 LYS A 4 18.205 4.481 -3.585 1.00 0.00 H +ATOM 64 C LYS A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 65 O LYS A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 66 OXT LYS A 4 15.741 8.907 0.040 1.00 0.00 O +TER 67 LYS A 4 +END diff --git a/4AA-large/train/GASK-traj-arrays.npz b/4AA-large/train/GASK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e58cf5af2d12e2647e85d9b6030f5d17101560be --- /dev/null +++ b/4AA-large/train/GASK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:45483e62622655ef623f339bed10036cdb42b20cae7fa42900f029f96301d8f5 +size 89080615 diff --git a/4AA-large/train/GASK-traj-state0.pdb b/4AA-large/train/GASK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a48805f41a92024119966693f36c5360f6713069 --- /dev/null +++ b/4AA-large/train/GASK-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.563 1.424 -0.923 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.578 1.440 0.937 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ALA A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ALA A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ALA A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ALA A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ALA A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB1 ALA A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 16 HB2 ALA A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 17 HB3 ALA A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 18 C ALA A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 19 O ALA A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 20 N SER A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 21 H SER A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 22 CA SER A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 23 HA SER A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 24 CB SER A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 25 HB2 SER A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 26 HB3 SER A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 27 OG SER A 3 10.494 8.684 1.197 1.00 0.00 O +ATOM 28 HG SER A 3 10.252 9.196 1.973 1.00 0.00 H +ATOM 29 C SER A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 30 O SER A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 31 N LYS A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 32 H LYS A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 33 CA LYS A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 34 HA LYS A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 35 CB LYS A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 36 HB2 LYS A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 37 HB3 LYS A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 38 CG LYS A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 39 HG2 LYS A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 40 HG3 LYS A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 41 CD LYS A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 42 HD2 LYS A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 43 HD3 LYS A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 44 CE LYS A 4 18.019 6.126 -2.389 1.00 0.00 C +ATOM 45 HE2 LYS A 4 18.381 7.155 -2.380 1.00 0.00 H +ATOM 46 HE3 LYS A 4 18.362 5.613 -1.491 1.00 0.00 H +ATOM 47 NZ LYS A 4 18.540 5.434 -3.577 1.00 0.00 N +ATOM 48 HZ1 LYS A 4 18.222 5.910 -4.410 1.00 0.00 H +ATOM 49 HZ2 LYS A 4 19.549 5.436 -3.552 1.00 0.00 H +ATOM 50 HZ3 LYS A 4 18.205 4.481 -3.585 1.00 0.00 H +ATOM 51 C LYS A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 52 O LYS A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 53 OXT LYS A 4 15.741 8.907 0.059 1.00 0.00 O +TER 54 LYS A 4 +END diff --git a/4AA-large/train/GATM-traj-arrays.npz b/4AA-large/train/GATM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..93bbadb246626425e2fb943849fa6215caea7282 --- /dev/null +++ b/4AA-large/train/GATM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:93ae38f8eb96c8a13013f91cecc05f2864e4907fc2bde99f91caaa28fbac456f +size 85748727 diff --git a/4AA-large/train/GATM-traj-state0.pdb b/4AA-large/train/GATM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf9c721840e0487ab58da3ba94c1888395db4f39 --- /dev/null +++ b/4AA-large/train/GATM-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.574 1.435 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.570 1.435 -0.929 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ALA A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ALA A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ALA A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ALA A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ALA A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB1 ALA A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 16 HB2 ALA A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 17 HB3 ALA A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 18 C ALA A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 19 O ALA A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 20 N THR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 21 H THR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 22 CA THR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 23 HA THR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 24 CB THR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 25 HB THR A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 26 CG2 THR A 3 8.316 7.645 1.244 1.00 0.00 C +ATOM 27 HG21 THR A 3 7.805 6.683 1.271 1.00 0.00 H +ATOM 28 HG22 THR A 3 8.041 8.226 2.125 1.00 0.00 H +ATOM 29 HG23 THR A 3 8.021 8.187 0.346 1.00 0.00 H +ATOM 30 OG1 THR A 3 10.210 6.710 2.411 1.00 0.00 O +ATOM 31 HG1 THR A 3 9.969 7.222 3.187 1.00 0.00 H +ATOM 32 C THR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 33 O THR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 34 N MET A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 35 H MET A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 36 CA MET A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 37 HA MET A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 38 CB MET A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 39 HB2 MET A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 40 HB3 MET A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 41 CG MET A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 42 HG2 MET A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 43 HG3 MET A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 44 SD MET A 4 16.611 5.992 -2.652 1.00 0.00 S +ATOM 45 CE MET A 4 18.356 6.150 -2.341 1.00 0.00 C +ATOM 46 HE1 MET A 4 18.603 5.665 -1.397 1.00 0.00 H +ATOM 47 HE2 MET A 4 18.914 5.677 -3.149 1.00 0.00 H +ATOM 48 HE3 MET A 4 18.622 7.206 -2.287 1.00 0.00 H +ATOM 49 C MET A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 50 O MET A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 51 OXT MET A 4 15.741 8.904 0.059 1.00 0.00 O +TER 52 MET A 4 +END diff --git a/4AA-large/train/GCPA-traj-arrays.npz b/4AA-large/train/GCPA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5fcdc3783409b9e97cb50a8876f5af514d99e41f --- /dev/null +++ b/4AA-large/train/GCPA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4b84ad21219805e177dab29abb97032ccc7f3f542731dc091bcc6c47165ecf5a +size 75823520 diff --git a/4AA-large/train/GCPA-traj-state0.pdb b/4AA-large/train/GCPA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7237d45a7cda9c2b241099cb058355d42006ec01 --- /dev/null +++ b/4AA-large/train/GCPA-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.572 1.443 -0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.570 1.434 0.930 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N CYS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H CYS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA CYS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA CYS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB CYS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 CYS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 CYS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 SG CYS A 2 9.994 2.976 -1.366 1.00 0.00 S +ATOM 18 HG CYS A 2 10.012 2.311 -2.518 1.00 0.00 H +ATOM 19 C CYS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 20 O CYS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 21 N PRO A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 22 CD PRO A 3 10.419 4.150 0.000 1.00 0.00 C +ATOM 23 HD2 PRO A 3 10.505 3.760 -1.014 1.00 0.00 H +ATOM 24 HD3 PRO A 3 9.997 3.382 0.649 1.00 0.00 H +ATOM 25 CG PRO A 3 11.717 4.690 0.522 1.00 0.00 C +ATOM 26 HG2 PRO A 3 12.540 4.220 -0.016 1.00 0.00 H +ATOM 27 HG3 PRO A 3 11.809 4.474 1.586 1.00 0.00 H +ATOM 28 CB PRO A 3 11.677 6.179 0.276 1.00 0.00 C +ATOM 29 HB2 PRO A 3 12.301 6.418 -0.586 1.00 0.00 H +ATOM 30 HB3 PRO A 3 12.058 6.699 1.155 1.00 0.00 H +ATOM 31 CA PRO A 3 10.208 6.610 0.000 1.00 0.00 C +ATOM 32 HA PRO A 3 9.949 7.190 0.886 1.00 0.00 H +ATOM 33 C PRO A 3 9.854 7.406 -1.248 1.00 0.00 C +ATOM 34 O PRO A 3 9.049 6.961 -2.064 1.00 0.00 O +ATOM 35 N ALA A 4 10.458 8.587 -1.396 1.00 0.00 N +ATOM 36 H ALA A 4 11.113 8.910 -0.698 1.00 0.00 H +ATOM 37 CA ALA A 4 10.206 9.438 -2.541 1.00 0.00 C +ATOM 38 HA ALA A 4 10.477 8.909 -3.455 1.00 0.00 H +ATOM 39 CB ALA A 4 8.734 9.827 -2.622 1.00 0.00 C +ATOM 40 HB1 ALA A 4 8.449 10.365 -1.718 1.00 0.00 H +ATOM 41 HB2 ALA A 4 8.573 10.465 -3.491 1.00 0.00 H +ATOM 42 HB3 ALA A 4 8.125 8.927 -2.716 1.00 0.00 H +ATOM 43 C ALA A 4 11.022 10.720 -2.461 1.00 0.00 C +ATOM 44 O ALA A 4 11.773 10.923 -1.510 1.00 0.00 O +ATOM 45 OXT ALA A 4 10.772 11.422 -3.512 1.00 0.00 O +TER 46 ALA A 4 +END diff --git a/4AA-large/train/GCSE-traj-arrays.npz b/4AA-large/train/GCSE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..26924346d33ad900d0592c7125bc8796dfe35ad5 --- /dev/null +++ b/4AA-large/train/GCSE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0d79f8a18c8912859e27332630e2a9733f95bee1d7379c0da34834d5d20e1c00 +size 79115450 diff --git a/4AA-large/train/GCSE-traj-state0.pdb b/4AA-large/train/GCSE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..978d3cb4cba240811500b796a4cd6359436373aa --- /dev/null +++ b/4AA-large/train/GCSE-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.569 1.438 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.435 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N CYS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H CYS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA CYS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA CYS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB CYS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 CYS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 CYS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 SG CYS A 2 9.994 2.976 -1.366 1.00 0.00 S +ATOM 18 HG CYS A 2 10.012 2.311 -2.518 1.00 0.00 H +ATOM 19 C CYS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 20 O CYS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 21 N SER A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 22 H SER A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 23 CA SER A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 24 HA SER A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 25 CB SER A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 26 HB2 SER A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 27 HB3 SER A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 28 OG SER A 3 10.494 8.684 1.197 1.00 0.00 O +ATOM 29 HG SER A 3 10.252 9.196 1.973 1.00 0.00 H +ATOM 30 C SER A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 31 O SER A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 32 N GLU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 33 H GLU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 34 CA GLU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 35 HA GLU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 36 CB GLU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 37 HB2 GLU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 38 HB3 GLU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 39 CG GLU A 4 15.939 6.841 -1.195 1.00 0.00 C +ATOM 40 HG2 GLU A 4 16.301 7.870 -1.186 1.00 0.00 H +ATOM 41 HG3 GLU A 4 16.282 6.328 -0.296 1.00 0.00 H +ATOM 42 CD GLU A 4 16.480 6.122 -2.429 1.00 0.00 C +ATOM 43 OE1 GLU A 4 16.696 6.822 -3.454 1.00 0.00 O +ATOM 44 OE2 GLU A 4 16.672 4.881 -2.334 1.00 0.00 O +ATOM 45 C GLU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 46 O GLU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 47 OXT GLU A 4 15.741 8.908 0.062 1.00 0.00 O +TER 48 GLU A 4 +END diff --git a/4AA-large/train/GDIV-traj-arrays.npz b/4AA-large/train/GDIV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e85632d7c00b689c787fcc0165c51dd14a7ff004 --- /dev/null +++ b/4AA-large/train/GDIV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0046a229142ed525e0d618cf1177a88d937db31484b8bc02b5bb84733431f75a +size 95724218 diff --git a/4AA-large/train/GDIV-traj-state0.pdb b/4AA-large/train/GDIV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6a6d5fd8a81b9d9dc8136d063db1720918058bac --- /dev/null +++ b/4AA-large/train/GDIV-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.575 1.435 0.934 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.566 1.436 -0.926 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASP A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASP A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASP A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASP A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASP A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASP A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASP A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASP A 2 9.719 3.079 -1.195 1.00 0.00 C +ATOM 18 OD1 ASP A 2 10.283 2.109 -0.620 1.00 0.00 O +ATOM 19 OD2 ASP A 2 10.306 4.050 -1.741 1.00 0.00 O +ATOM 20 C ASP A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 21 O ASP A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 22 N ILE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 23 H ILE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 24 CA ILE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 25 HA ILE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 26 CB ILE A 3 9.799 7.388 1.245 1.00 0.00 C +ATOM 27 HB ILE A 3 8.719 7.533 1.246 1.00 0.00 H +ATOM 28 CG2 ILE A 3 10.207 6.608 2.490 1.00 0.00 C +ATOM 29 HG21 ILE A 3 11.288 6.463 2.491 1.00 0.00 H +ATOM 30 HG22 ILE A 3 9.916 7.165 3.381 1.00 0.00 H +ATOM 31 HG23 ILE A 3 9.711 5.638 2.491 1.00 0.00 H +ATOM 32 CG1 ILE A 3 10.494 8.746 1.245 1.00 0.00 C +ATOM 33 HG12 ILE A 3 11.574 8.602 1.245 1.00 0.00 H +ATOM 34 HG13 ILE A 3 10.202 9.304 0.355 1.00 0.00 H +ATOM 35 CD1 ILE A 3 10.085 9.526 2.490 1.00 0.00 C +ATOM 36 HD11 ILE A 3 10.377 8.969 3.381 1.00 0.00 H +ATOM 37 HD12 ILE A 3 10.582 10.496 2.491 1.00 0.00 H +ATOM 38 HD13 ILE A 3 9.005 9.671 2.491 1.00 0.00 H +ATOM 39 C ILE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 40 O ILE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 41 N VAL A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 42 H VAL A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 43 CA VAL A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 44 HA VAL A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 45 CB VAL A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 46 HB VAL A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 47 CG1 VAL A 4 13.951 7.556 -2.490 1.00 0.00 C +ATOM 48 HG11 VAL A 4 14.312 8.585 -2.481 1.00 0.00 H +ATOM 49 HG12 VAL A 4 14.336 7.043 -3.371 1.00 0.00 H +ATOM 50 HG13 VAL A 4 12.861 7.554 -2.517 1.00 0.00 H +ATOM 51 CG2 VAL A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 52 HG21 VAL A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 53 HG22 VAL A 4 16.341 6.328 -2.075 1.00 0.00 H +ATOM 54 HG23 VAL A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 55 C VAL A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 56 O VAL A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 57 OXT VAL A 4 15.742 8.908 0.054 1.00 0.00 O +TER 58 VAL A 4 +END diff --git a/4AA-large/train/GECW-traj-arrays.npz b/4AA-large/train/GECW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..08ee62229fc1a0a1aa7df9774c4e10403cc68050 --- /dev/null +++ b/4AA-large/train/GECW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a0dfec64a3e6205079b1b526551d4feaacfcbad706054ede3091854f8ffcafb6 +size 100728268 diff --git a/4AA-large/train/GECW-traj-state0.pdb b/4AA-large/train/GECW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e046c7ea277a0598041becaf4026fe285dfa7f21 --- /dev/null +++ b/4AA-large/train/GECW-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.434 -0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.576 1.436 0.935 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLU A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLU A 2 10.063 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLU A 2 10.045 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLU A 2 10.243 2.360 -2.429 1.00 0.00 C +ATOM 21 OE1 GLU A 2 10.459 3.059 -3.454 1.00 0.00 O +ATOM 22 OE2 GLU A 2 10.435 1.118 -2.334 1.00 0.00 O +ATOM 23 C GLU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 24 O GLU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 25 N CYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 26 H CYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 27 CA CYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 28 HA CYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 29 CB CYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 30 HB2 CYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 31 HB3 CYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 32 SG CYS A 3 10.577 9.062 1.366 1.00 0.00 S +ATOM 33 HG CYS A 3 9.997 9.387 2.518 1.00 0.00 H +ATOM 34 C CYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 35 O CYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 36 N TRP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 37 H TRP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 38 CA TRP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 39 HA TRP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 40 CB TRP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 41 HB2 TRP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 42 HB3 TRP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 43 CG TRP A 4 15.935 6.769 -1.321 1.00 0.00 C +ATOM 44 CD1 TRP A 4 16.660 6.198 -2.293 1.00 0.00 C +ATOM 45 HD1 TRP A 4 16.161 5.718 -3.135 1.00 0.00 H +ATOM 46 NE1 TRP A 4 18.036 6.380 -1.950 1.00 0.00 N +ATOM 47 HE1 TRP A 4 18.824 6.057 -2.493 1.00 0.00 H +ATOM 48 CE2 TRP A 4 18.111 7.033 -0.817 1.00 0.00 C +ATOM 49 CZ2 TRP A 4 19.261 7.422 -0.120 1.00 0.00 C +ATOM 50 HZ2 TRP A 4 20.247 7.180 -0.517 1.00 0.00 H +ATOM 51 CH2 TRP A 4 19.050 8.111 1.069 1.00 0.00 C +ATOM 52 HH2 TRP A 4 19.900 8.444 1.664 1.00 0.00 H +ATOM 53 CZ3 TRP A 4 17.800 8.378 1.505 1.00 0.00 C +ATOM 54 HZ3 TRP A 4 17.653 8.919 2.440 1.00 0.00 H +ATOM 55 CE3 TRP A 4 16.656 7.976 0.786 1.00 0.00 C +ATOM 56 HE3 TRP A 4 15.662 8.209 1.168 1.00 0.00 H +ATOM 57 CD2 TRP A 4 16.869 7.282 -0.412 1.00 0.00 C +ATOM 58 C TRP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 59 O TRP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 60 OXT TRP A 4 15.732 8.921 0.033 1.00 0.00 O +TER 61 TRP A 4 +END diff --git a/4AA-large/train/GEGL-traj-arrays.npz b/4AA-large/train/GEGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..55dd4724d99e3c3e3ed178f304e071a3dd482958 --- /dev/null +++ b/4AA-large/train/GEGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0dd7118d1a6ca917f0c6ca72bd4f2175314283f611e1d99793b28f1dd4340bb6 +size 85839869 diff --git a/4AA-large/train/GEGL-traj-state0.pdb b/4AA-large/train/GEGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4bbdcbc769f9f65a1d29a8e2ec3366b1ff3e1424 --- /dev/null +++ b/4AA-large/train/GEGL-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.434 -0.926 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.578 1.437 0.936 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLU A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLU A 2 10.063 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLU A 2 10.045 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLU A 2 10.243 2.360 -2.429 1.00 0.00 C +ATOM 21 OE1 GLU A 2 10.459 3.059 -3.454 1.00 0.00 O +ATOM 22 OE2 GLU A 2 10.435 1.118 -2.334 1.00 0.00 O +ATOM 23 C GLU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 24 O GLU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 25 N GLY A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 26 H GLY A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 27 CA GLY A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 3 9.916 7.166 0.890 1.00 0.00 H +ATOM 30 C GLY A 3 11.719 6.431 0.000 1.00 0.00 C +ATOM 31 O GLY A 3 12.215 5.306 0.000 1.00 0.00 O +ATOM 32 N LEU A 4 12.452 7.547 0.000 1.00 0.00 N +ATOM 33 H LEU A 4 11.998 8.449 0.000 1.00 0.00 H +ATOM 34 CA LEU A 4 13.901 7.511 0.000 1.00 0.00 C +ATOM 35 HA LEU A 4 14.252 6.989 0.890 1.00 0.00 H +ATOM 36 CB LEU A 4 14.432 6.787 -1.232 1.00 0.00 C +ATOM 37 HB2 LEU A 4 14.059 5.763 -1.241 1.00 0.00 H +ATOM 38 HB3 LEU A 4 14.096 7.303 -2.131 1.00 0.00 H +ATOM 39 CG LEU A 4 15.957 6.771 -1.195 1.00 0.00 C +ATOM 40 HG LEU A 4 16.331 7.795 -1.186 1.00 0.00 H +ATOM 41 CD1 LEU A 4 16.427 6.048 0.063 1.00 0.00 C +ATOM 42 HD11 LEU A 4 16.053 5.024 0.055 1.00 0.00 H +ATOM 43 HD12 LEU A 4 17.516 6.036 0.090 1.00 0.00 H +ATOM 44 HD13 LEU A 4 16.047 6.565 0.944 1.00 0.00 H +ATOM 45 CD2 LEU A 4 16.488 6.047 -2.427 1.00 0.00 C +ATOM 46 HD21 LEU A 4 16.152 6.563 -3.326 1.00 0.00 H +ATOM 47 HD22 LEU A 4 17.578 6.035 -2.400 1.00 0.00 H +ATOM 48 HD23 LEU A 4 16.115 5.023 -2.436 1.00 0.00 H +ATOM 49 C LEU A 4 14.483 8.917 0.000 1.00 0.00 C +ATOM 50 O LEU A 4 13.743 9.899 0.000 1.00 0.00 O +ATOM 51 OXT LEU A 4 15.769 8.848 0.058 1.00 0.00 O +TER 52 LEU A 4 +END diff --git a/4AA-large/train/GEIF-traj-arrays.npz b/4AA-large/train/GEIF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..15eec31487fb8559df8569a5d96561204906d151 --- /dev/null +++ b/4AA-large/train/GEIF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:19376ccabe9018bce4b69ad95867b6445c9a5ca9bf2729549698a751138fa22c +size 107413633 diff --git a/4AA-large/train/GEIF-traj-state0.pdb b/4AA-large/train/GEIF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bad8e48caca28fa48975c7f00baa29778a357a84 --- /dev/null +++ b/4AA-large/train/GEIF-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.565 1.439 -0.926 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.439 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLU A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLU A 2 10.063 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLU A 2 10.045 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLU A 2 10.243 2.360 -2.429 1.00 0.00 C +ATOM 21 OE1 GLU A 2 10.459 3.059 -3.454 1.00 0.00 O +ATOM 22 OE2 GLU A 2 10.435 1.118 -2.334 1.00 0.00 O +ATOM 23 C GLU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 24 O GLU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 25 N ILE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 26 H ILE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 27 CA ILE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 28 HA ILE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 29 CB ILE A 3 9.799 7.388 1.245 1.00 0.00 C +ATOM 30 HB ILE A 3 8.719 7.533 1.246 1.00 0.00 H +ATOM 31 CG2 ILE A 3 10.207 6.608 2.490 1.00 0.00 C +ATOM 32 HG21 ILE A 3 11.288 6.463 2.491 1.00 0.00 H +ATOM 33 HG22 ILE A 3 9.916 7.165 3.381 1.00 0.00 H +ATOM 34 HG23 ILE A 3 9.711 5.638 2.491 1.00 0.00 H +ATOM 35 CG1 ILE A 3 10.494 8.746 1.245 1.00 0.00 C +ATOM 36 HG12 ILE A 3 11.574 8.602 1.245 1.00 0.00 H +ATOM 37 HG13 ILE A 3 10.202 9.304 0.355 1.00 0.00 H +ATOM 38 CD1 ILE A 3 10.085 9.526 2.490 1.00 0.00 C +ATOM 39 HD11 ILE A 3 10.377 8.969 3.381 1.00 0.00 H +ATOM 40 HD12 ILE A 3 10.582 10.496 2.491 1.00 0.00 H +ATOM 41 HD13 ILE A 3 9.005 9.671 2.491 1.00 0.00 H +ATOM 42 C ILE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 43 O ILE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 44 N PHE A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 45 H PHE A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 46 CA PHE A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 47 HA PHE A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 48 CB PHE A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 49 HB2 PHE A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 50 HB3 PHE A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 51 CG PHE A 4 15.935 6.769 -1.321 1.00 0.00 C +ATOM 52 CD1 PHE A 4 16.544 6.132 -2.410 1.00 0.00 C +ATOM 53 HD1 PHE A 4 15.930 5.688 -3.193 1.00 0.00 H +ATOM 54 CE1 PHE A 4 17.940 6.068 -2.492 1.00 0.00 C +ATOM 55 HE1 PHE A 4 18.413 5.573 -3.340 1.00 0.00 H +ATOM 56 CZ PHE A 4 18.727 6.639 -1.486 1.00 0.00 C +ATOM 57 HZ PHE A 4 19.814 6.589 -1.550 1.00 0.00 H +ATOM 58 CE2 PHE A 4 18.119 7.275 -0.397 1.00 0.00 C +ATOM 59 HE2 PHE A 4 18.733 7.720 0.386 1.00 0.00 H +ATOM 60 CD2 PHE A 4 16.723 7.340 -0.315 1.00 0.00 C +ATOM 61 HD2 PHE A 4 16.250 7.835 0.533 1.00 0.00 H +ATOM 62 C PHE A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 63 O PHE A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 64 OXT PHE A 4 15.737 8.920 0.070 1.00 0.00 O +TER 65 PHE A 4 +END diff --git a/4AA-large/train/GEKG-traj-arrays.npz b/4AA-large/train/GEKG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..94c9953fabe55cd5dce7993be2e9331f98b74522 --- /dev/null +++ b/4AA-large/train/GEKG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:630a6cb5da589e9a6628c0e710487a43ae88b52e9cecad0b0e5ef133afe10e62 +size 90754578 diff --git a/4AA-large/train/GEKG-traj-state0.pdb b/4AA-large/train/GEKG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bd5223ad1c01801a48286740fb46d39aa5ceedf3 --- /dev/null +++ b/4AA-large/train/GEKG-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.575 1.442 0.934 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.425 -0.930 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLU A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLU A 2 10.063 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLU A 2 10.045 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLU A 2 10.243 2.360 -2.429 1.00 0.00 C +ATOM 21 OE1 GLU A 2 10.459 3.059 -3.454 1.00 0.00 O +ATOM 22 OE2 GLU A 2 10.435 1.118 -2.334 1.00 0.00 O +ATOM 23 C GLU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 24 O GLU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 25 N LYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 26 H LYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 27 CA LYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 28 HA LYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 29 CB LYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 32 CG LYS A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 35 CD LYS A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 38 CE LYS A 3 10.869 10.928 2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 3 11.947 10.769 2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 3 10.575 11.471 1.491 1.00 0.00 H +ATOM 41 NZ LYS A 3 10.499 11.712 3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 3 10.772 11.209 4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 3 10.972 12.604 3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 3 9.500 11.860 3.585 1.00 0.00 H +ATOM 45 C LYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 46 O LYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 47 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 48 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 49 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 50 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 51 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 52 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 53 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 54 OXT GLY A 4 15.721 8.898 -0.022 1.00 0.00 O +TER 55 GLY A 4 +END diff --git a/4AA-large/train/GEPF-traj-arrays.npz b/4AA-large/train/GEPF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c6f75265d1ea603f5953cd8c05d9784d0d4e6e71 --- /dev/null +++ b/4AA-large/train/GEPF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eb4b4ffb8b615e29630b87ebe7e73d551c53d31a2fd39e7c8255874c59426528 +size 99110500 diff --git a/4AA-large/train/GEPF-traj-state0.pdb b/4AA-large/train/GEPF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1a7c0181416077b28b2a0676489811ef0e5a06ce --- /dev/null +++ b/4AA-large/train/GEPF-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.576 1.426 0.934 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.560 1.442 -0.922 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLU A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLU A 2 10.063 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLU A 2 10.045 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLU A 2 10.243 2.360 -2.429 1.00 0.00 C +ATOM 21 OE1 GLU A 2 10.459 3.059 -3.454 1.00 0.00 O +ATOM 22 OE2 GLU A 2 10.435 1.118 -2.334 1.00 0.00 O +ATOM 23 C GLU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 24 O GLU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 25 N PRO A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 26 CD PRO A 3 10.419 4.150 0.000 1.00 0.00 C +ATOM 27 HD2 PRO A 3 10.505 3.760 -1.014 1.00 0.00 H +ATOM 28 HD3 PRO A 3 9.997 3.382 0.649 1.00 0.00 H +ATOM 29 CG PRO A 3 11.717 4.690 0.522 1.00 0.00 C +ATOM 30 HG2 PRO A 3 12.540 4.220 -0.016 1.00 0.00 H +ATOM 31 HG3 PRO A 3 11.809 4.474 1.586 1.00 0.00 H +ATOM 32 CB PRO A 3 11.677 6.179 0.276 1.00 0.00 C +ATOM 33 HB2 PRO A 3 12.301 6.418 -0.586 1.00 0.00 H +ATOM 34 HB3 PRO A 3 12.058 6.699 1.155 1.00 0.00 H +ATOM 35 CA PRO A 3 10.208 6.610 0.000 1.00 0.00 C +ATOM 36 HA PRO A 3 9.949 7.190 0.886 1.00 0.00 H +ATOM 37 C PRO A 3 9.854 7.406 -1.248 1.00 0.00 C +ATOM 38 O PRO A 3 9.049 6.961 -2.064 1.00 0.00 O +ATOM 39 N PHE A 4 10.458 8.587 -1.396 1.00 0.00 N +ATOM 40 H PHE A 4 11.113 8.910 -0.698 1.00 0.00 H +ATOM 41 CA PHE A 4 10.206 9.438 -2.541 1.00 0.00 C +ATOM 42 HA PHE A 4 10.477 8.909 -3.455 1.00 0.00 H +ATOM 43 CB PHE A 4 8.734 9.827 -2.622 1.00 0.00 C +ATOM 44 HB2 PHE A 4 8.125 8.927 -2.716 1.00 0.00 H +ATOM 45 HB3 PHE A 4 8.449 10.365 -1.718 1.00 0.00 H +ATOM 46 CG PHE A 4 8.372 10.716 -3.787 1.00 0.00 C +ATOM 47 CD1 PHE A 4 7.048 11.137 -3.962 1.00 0.00 C +ATOM 48 HD1 PHE A 4 6.278 10.822 -3.258 1.00 0.00 H +ATOM 49 CE1 PHE A 4 6.712 11.962 -5.043 1.00 0.00 C +ATOM 50 HE1 PHE A 4 5.681 12.289 -5.179 1.00 0.00 H +ATOM 51 CZ PHE A 4 7.700 12.366 -5.948 1.00 0.00 C +ATOM 52 HZ PHE A 4 7.439 13.009 -6.789 1.00 0.00 H +ATOM 53 CE2 PHE A 4 9.024 11.946 -5.773 1.00 0.00 C +ATOM 54 HE2 PHE A 4 9.794 12.261 -6.477 1.00 0.00 H +ATOM 55 CD2 PHE A 4 9.360 11.121 -4.693 1.00 0.00 C +ATOM 56 HD2 PHE A 4 10.391 10.794 -4.556 1.00 0.00 H +ATOM 57 C PHE A 4 11.022 10.720 -2.461 1.00 0.00 C +ATOM 58 O PHE A 4 11.773 10.923 -1.510 1.00 0.00 O +ATOM 59 OXT PHE A 4 10.835 11.413 -3.526 1.00 0.00 O +TER 60 PHE A 4 +END diff --git a/4AA-large/train/GETG-traj-arrays.npz b/4AA-large/train/GETG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fdc8e2dc1dc737cc6919d03901fecf0c13b2fa31 --- /dev/null +++ b/4AA-large/train/GETG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c01eb58eb83805e6fc5f64e6827b0733e47acc86a094269171568ba1a6facd35 +size 77463810 diff --git a/4AA-large/train/GETG-traj-state0.pdb b/4AA-large/train/GETG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6f8584ddf397b1a38b51fe094fc94dd5f3c74ea7 --- /dev/null +++ b/4AA-large/train/GETG-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.569 1.435 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.434 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLU A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLU A 2 10.063 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLU A 2 10.045 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLU A 2 10.243 2.360 -2.429 1.00 0.00 C +ATOM 21 OE1 GLU A 2 10.459 3.059 -3.454 1.00 0.00 O +ATOM 22 OE2 GLU A 2 10.435 1.118 -2.334 1.00 0.00 O +ATOM 23 C GLU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 24 O GLU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 25 N THR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 26 H THR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 27 CA THR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 28 HA THR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 29 CB THR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 30 HB THR A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 31 CG2 THR A 3 8.316 7.645 1.244 1.00 0.00 C +ATOM 32 HG21 THR A 3 7.805 6.683 1.271 1.00 0.00 H +ATOM 33 HG22 THR A 3 8.041 8.226 2.125 1.00 0.00 H +ATOM 34 HG23 THR A 3 8.021 8.187 0.346 1.00 0.00 H +ATOM 35 OG1 THR A 3 10.210 6.710 2.411 1.00 0.00 O +ATOM 36 HG1 THR A 3 9.969 7.222 3.187 1.00 0.00 H +ATOM 37 C THR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 38 O THR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 39 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 40 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 41 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 42 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 43 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 44 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 45 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 46 OXT GLY A 4 15.721 8.896 -0.001 1.00 0.00 O +TER 47 GLY A 4 +END diff --git a/4AA-large/train/GEYM-traj-arrays.npz b/4AA-large/train/GEYM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..60bbbea0b85cb6455b31c3362fcd5c6b328359f6 --- /dev/null +++ b/4AA-large/train/GEYM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d6059d4ad11c9eda01c19c64ec2cd3d58bf6c81b23319ad3d277218bdcb584a9 +size 105723931 diff --git a/4AA-large/train/GEYM-traj-state0.pdb b/4AA-large/train/GEYM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a3a9500046cd972ab2cee4c7a70345499f0b6bec --- /dev/null +++ b/4AA-large/train/GEYM-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.576 1.437 0.935 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.561 1.436 -0.922 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLU A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLU A 2 10.063 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLU A 2 10.045 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLU A 2 10.243 2.360 -2.429 1.00 0.00 C +ATOM 21 OE1 GLU A 2 10.459 3.059 -3.454 1.00 0.00 O +ATOM 22 OE2 GLU A 2 10.435 1.118 -2.334 1.00 0.00 O +ATOM 23 C GLU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 24 O GLU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 25 N TYR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 26 H TYR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 27 CA TYR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 28 HA TYR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 29 CB TYR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 30 HB2 TYR A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 31 HB3 TYR A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 32 CG TYR A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 33 CD1 TYR A 3 10.335 9.680 2.227 1.00 0.00 C +ATOM 34 HD1 TYR A 3 9.672 9.438 3.058 1.00 0.00 H +ATOM 35 CE1 TYR A 3 10.990 10.917 2.193 1.00 0.00 C +ATOM 36 HE1 TYR A 3 10.837 11.637 2.997 1.00 0.00 H +ATOM 37 CZ TYR A 3 11.841 11.229 1.126 1.00 0.00 C +ATOM 38 OH TYR A 3 12.478 12.430 1.092 1.00 0.00 O +ATOM 39 HH TYR A 3 12.272 12.985 1.848 1.00 0.00 H +ATOM 40 CE2 TYR A 3 12.038 10.303 0.094 1.00 0.00 C +ATOM 41 HE2 TYR A 3 12.700 10.546 -0.737 1.00 0.00 H +ATOM 42 CD2 TYR A 3 11.382 9.067 0.128 1.00 0.00 C +ATOM 43 HD2 TYR A 3 11.535 8.346 -0.676 1.00 0.00 H +ATOM 44 C TYR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 45 O TYR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 46 N MET A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 47 H MET A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 48 CA MET A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 49 HA MET A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 50 CB MET A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 51 HB2 MET A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 52 HB3 MET A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 53 CG MET A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 54 HG2 MET A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 55 HG3 MET A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 56 SD MET A 4 16.611 5.992 -2.652 1.00 0.00 S +ATOM 57 CE MET A 4 18.356 6.150 -2.341 1.00 0.00 C +ATOM 58 HE1 MET A 4 18.603 5.665 -1.397 1.00 0.00 H +ATOM 59 HE2 MET A 4 18.914 5.677 -3.149 1.00 0.00 H +ATOM 60 HE3 MET A 4 18.622 7.206 -2.287 1.00 0.00 H +ATOM 61 C MET A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 62 O MET A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 63 OXT MET A 4 15.743 8.905 0.016 1.00 0.00 O +TER 64 MET A 4 +END diff --git a/4AA-large/train/GFCF-traj-arrays.npz b/4AA-large/train/GFCF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b61408fdf6e150251cc15592dfa4d83447f9b152 --- /dev/null +++ b/4AA-large/train/GFCF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7d10401f9611981b74bf6068462559afc1d78f8a5f853f2ce497b94bd555db93 +size 102433517 diff --git a/4AA-large/train/GFCF-traj-state0.pdb b/4AA-large/train/GFCF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..51e916184a995c3f6af05f90903f9b5179db9229 --- /dev/null +++ b/4AA-large/train/GFCF-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.579 1.444 0.938 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.570 1.432 -0.929 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N PHE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H PHE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA PHE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA PHE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB PHE A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 PHE A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 PHE A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG PHE A 2 9.698 3.006 -1.321 1.00 0.00 C +ATOM 18 CD1 PHE A 2 10.306 2.370 -2.410 1.00 0.00 C +ATOM 19 HD1 PHE A 2 9.693 1.925 -3.193 1.00 0.00 H +ATOM 20 CE1 PHE A 2 11.702 2.305 -2.492 1.00 0.00 C +ATOM 21 HE1 PHE A 2 12.176 1.810 -3.340 1.00 0.00 H +ATOM 22 CZ PHE A 2 12.490 2.877 -1.486 1.00 0.00 C +ATOM 23 HZ PHE A 2 13.577 2.826 -1.550 1.00 0.00 H +ATOM 24 CE2 PHE A 2 11.882 3.513 -0.397 1.00 0.00 C +ATOM 25 HE2 PHE A 2 12.495 3.958 0.386 1.00 0.00 H +ATOM 26 CD2 PHE A 2 10.486 3.577 -0.315 1.00 0.00 C +ATOM 27 HD2 PHE A 2 10.012 4.073 0.533 1.00 0.00 H +ATOM 28 C PHE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 29 O PHE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 30 N CYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 31 H CYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 32 CA CYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 33 HA CYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 34 CB CYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 35 HB2 CYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 36 HB3 CYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 37 SG CYS A 3 10.577 9.062 1.366 1.00 0.00 S +ATOM 38 HG CYS A 3 9.997 9.387 2.518 1.00 0.00 H +ATOM 39 C CYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 40 O CYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 41 N PHE A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 42 H PHE A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 43 CA PHE A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 44 HA PHE A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 45 CB PHE A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 46 HB2 PHE A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 47 HB3 PHE A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 48 CG PHE A 4 15.935 6.769 -1.321 1.00 0.00 C +ATOM 49 CD1 PHE A 4 16.544 6.132 -2.410 1.00 0.00 C +ATOM 50 HD1 PHE A 4 15.930 5.688 -3.193 1.00 0.00 H +ATOM 51 CE1 PHE A 4 17.940 6.068 -2.492 1.00 0.00 C +ATOM 52 HE1 PHE A 4 18.413 5.573 -3.340 1.00 0.00 H +ATOM 53 CZ PHE A 4 18.727 6.639 -1.486 1.00 0.00 C +ATOM 54 HZ PHE A 4 19.814 6.589 -1.550 1.00 0.00 H +ATOM 55 CE2 PHE A 4 18.119 7.275 -0.397 1.00 0.00 C +ATOM 56 HE2 PHE A 4 18.733 7.720 0.386 1.00 0.00 H +ATOM 57 CD2 PHE A 4 16.723 7.340 -0.315 1.00 0.00 C +ATOM 58 HD2 PHE A 4 16.250 7.835 0.533 1.00 0.00 H +ATOM 59 C PHE A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 60 O PHE A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 61 OXT PHE A 4 15.737 8.920 0.072 1.00 0.00 O +TER 62 PHE A 4 +END diff --git a/4AA-large/train/GFKQ-traj-arrays.npz b/4AA-large/train/GFKQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..928607219b12b24f3a5826535baa582ae8ab9cbc --- /dev/null +++ b/4AA-large/train/GFKQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8d7d615a6dc899c0a176e10dd2807ad0961e01a3621f5210c3ace103afd0b657 +size 115736685 diff --git a/4AA-large/train/GFKQ-traj-state0.pdb b/4AA-large/train/GFKQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aae611f111ac9cb058adefabf0290f3569362c44 --- /dev/null +++ b/4AA-large/train/GFKQ-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.545 1.437 0.909 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.595 1.437 -0.950 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N PHE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H PHE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA PHE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA PHE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB PHE A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 PHE A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 PHE A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG PHE A 2 9.698 3.006 -1.321 1.00 0.00 C +ATOM 18 CD1 PHE A 2 10.306 2.370 -2.410 1.00 0.00 C +ATOM 19 HD1 PHE A 2 9.693 1.925 -3.193 1.00 0.00 H +ATOM 20 CE1 PHE A 2 11.702 2.305 -2.492 1.00 0.00 C +ATOM 21 HE1 PHE A 2 12.176 1.810 -3.340 1.00 0.00 H +ATOM 22 CZ PHE A 2 12.490 2.877 -1.486 1.00 0.00 C +ATOM 23 HZ PHE A 2 13.577 2.826 -1.550 1.00 0.00 H +ATOM 24 CE2 PHE A 2 11.882 3.513 -0.397 1.00 0.00 C +ATOM 25 HE2 PHE A 2 12.495 3.958 0.386 1.00 0.00 H +ATOM 26 CD2 PHE A 2 10.486 3.577 -0.315 1.00 0.00 C +ATOM 27 HD2 PHE A 2 10.012 4.073 0.533 1.00 0.00 H +ATOM 28 C PHE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 29 O PHE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 30 N LYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 31 H LYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 32 CA LYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 33 HA LYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 34 CB LYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 35 HB2 LYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 36 HB3 LYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 37 CG LYS A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 38 HG2 LYS A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 39 HG3 LYS A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 40 CD LYS A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 41 HD2 LYS A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 42 HD3 LYS A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 43 CE LYS A 3 10.869 10.928 2.389 1.00 0.00 C +ATOM 44 HE2 LYS A 3 11.947 10.769 2.380 1.00 0.00 H +ATOM 45 HE3 LYS A 3 10.575 11.471 1.491 1.00 0.00 H +ATOM 46 NZ LYS A 3 10.499 11.712 3.577 1.00 0.00 N +ATOM 47 HZ1 LYS A 3 10.772 11.209 4.410 1.00 0.00 H +ATOM 48 HZ2 LYS A 3 10.972 12.604 3.552 1.00 0.00 H +ATOM 49 HZ3 LYS A 3 9.500 11.860 3.585 1.00 0.00 H +ATOM 50 C LYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 51 O LYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 52 N GLN A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 53 H GLN A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 54 CA GLN A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 55 HA GLN A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 56 CB GLN A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 57 HB2 GLN A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 58 HB3 GLN A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 59 CG GLN A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 60 HG2 GLN A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 61 HG3 GLN A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 62 CD GLN A 4 16.534 6.132 -2.410 1.00 0.00 C +ATOM 63 OE1 GLN A 4 15.792 5.649 -3.263 1.00 0.00 O +ATOM 64 NE2 GLN A 4 17.865 6.071 -2.488 1.00 0.00 N +ATOM 65 HE21 GLN A 4 18.301 5.612 -3.275 1.00 0.00 H +ATOM 66 HE22 GLN A 4 18.430 6.484 -1.760 1.00 0.00 H +ATOM 67 C GLN A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 68 O GLN A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 69 OXT GLN A 4 15.742 8.910 0.045 1.00 0.00 O +TER 70 GLN A 4 +END diff --git a/4AA-large/train/GFQS-traj-arrays.npz b/4AA-large/train/GFQS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3742613a03accbb3f0ba08ae9db14b559fa9a3ac --- /dev/null +++ b/4AA-large/train/GFQS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:35449adf503588c1841482d376585796e2fae6b53da083625536a43e7285e146 +size 97400350 diff --git a/4AA-large/train/GFQS-traj-state0.pdb b/4AA-large/train/GFQS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2da13813b3fe40d1ed93ca254e656ef2b82cce42 --- /dev/null +++ b/4AA-large/train/GFQS-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.576 1.435 0.934 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.567 1.437 -0.928 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N PHE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H PHE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA PHE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA PHE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB PHE A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 PHE A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 PHE A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG PHE A 2 9.698 3.006 -1.321 1.00 0.00 C +ATOM 18 CD1 PHE A 2 10.306 2.370 -2.410 1.00 0.00 C +ATOM 19 HD1 PHE A 2 9.693 1.925 -3.193 1.00 0.00 H +ATOM 20 CE1 PHE A 2 11.702 2.305 -2.492 1.00 0.00 C +ATOM 21 HE1 PHE A 2 12.176 1.810 -3.340 1.00 0.00 H +ATOM 22 CZ PHE A 2 12.490 2.877 -1.486 1.00 0.00 C +ATOM 23 HZ PHE A 2 13.577 2.826 -1.550 1.00 0.00 H +ATOM 24 CE2 PHE A 2 11.882 3.513 -0.397 1.00 0.00 C +ATOM 25 HE2 PHE A 2 12.495 3.958 0.386 1.00 0.00 H +ATOM 26 CD2 PHE A 2 10.486 3.577 -0.315 1.00 0.00 C +ATOM 27 HD2 PHE A 2 10.012 4.073 0.533 1.00 0.00 H +ATOM 28 C PHE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 29 O PHE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 30 N GLN A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 31 H GLN A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 32 CA GLN A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 33 HA GLN A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 34 CB GLN A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 35 HB2 GLN A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 36 HB3 GLN A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 37 CG GLN A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 38 HG2 GLN A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 39 HG3 GLN A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 40 CD GLN A 3 10.181 9.612 2.410 1.00 0.00 C +ATOM 41 OE1 GLN A 3 9.408 9.181 3.263 1.00 0.00 O +ATOM 42 NE2 GLN A 3 10.748 10.818 2.488 1.00 0.00 N +ATOM 43 HE21 GLN A 3 10.545 11.418 3.275 1.00 0.00 H +ATOM 44 HE22 GLN A 3 11.377 11.125 1.760 1.00 0.00 H +ATOM 45 C GLN A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 46 O GLN A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 47 N SER A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 48 H SER A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 49 CA SER A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 50 HA SER A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 51 CB SER A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 52 HB2 SER A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 53 HB3 SER A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 54 OG SER A 4 15.859 6.841 -1.197 1.00 0.00 O +ATOM 55 HG SER A 4 16.199 6.389 -1.973 1.00 0.00 H +ATOM 56 C SER A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 57 O SER A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 58 OXT SER A 4 15.742 8.906 0.032 1.00 0.00 O +TER 59 SER A 4 +END diff --git a/4AA-large/train/GFSD-traj-arrays.npz b/4AA-large/train/GFSD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..807ec4b65383e20b1864377826e2ed3f83293e6f --- /dev/null +++ b/4AA-large/train/GFSD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fe9a7a851ba9c20e895eedb2842aeabb5eb7ec2bc68c604992e6741ab900ae63 +size 89121663 diff --git a/4AA-large/train/GFSD-traj-state0.pdb b/4AA-large/train/GFSD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9381149ac2afd7f18c3cd04ce52620ee5437eea0 --- /dev/null +++ b/4AA-large/train/GFSD-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.572 1.438 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.565 1.437 -0.926 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N PHE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H PHE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA PHE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA PHE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB PHE A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 PHE A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 PHE A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG PHE A 2 9.698 3.006 -1.321 1.00 0.00 C +ATOM 18 CD1 PHE A 2 10.306 2.370 -2.410 1.00 0.00 C +ATOM 19 HD1 PHE A 2 9.693 1.925 -3.193 1.00 0.00 H +ATOM 20 CE1 PHE A 2 11.702 2.305 -2.492 1.00 0.00 C +ATOM 21 HE1 PHE A 2 12.176 1.810 -3.340 1.00 0.00 H +ATOM 22 CZ PHE A 2 12.490 2.877 -1.486 1.00 0.00 C +ATOM 23 HZ PHE A 2 13.577 2.826 -1.550 1.00 0.00 H +ATOM 24 CE2 PHE A 2 11.882 3.513 -0.397 1.00 0.00 C +ATOM 25 HE2 PHE A 2 12.495 3.958 0.386 1.00 0.00 H +ATOM 26 CD2 PHE A 2 10.486 3.577 -0.315 1.00 0.00 C +ATOM 27 HD2 PHE A 2 10.012 4.073 0.533 1.00 0.00 H +ATOM 28 C PHE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 29 O PHE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 30 N SER A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 31 H SER A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 32 CA SER A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 33 HA SER A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 34 CB SER A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 35 HB2 SER A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 36 HB3 SER A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 37 OG SER A 3 10.494 8.684 1.197 1.00 0.00 O +ATOM 38 HG SER A 3 10.252 9.196 1.973 1.00 0.00 H +ATOM 39 C SER A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 40 O SER A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 41 N ASP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 42 H ASP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 43 CA ASP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 44 HA ASP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 45 CB ASP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 46 HB2 ASP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 47 HB3 ASP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 48 CG ASP A 4 15.956 6.841 -1.195 1.00 0.00 C +ATOM 49 OD1 ASP A 4 16.520 5.872 -0.620 1.00 0.00 O +ATOM 50 OD2 ASP A 4 16.544 7.813 -1.741 1.00 0.00 O +ATOM 51 C ASP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 52 O ASP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 53 OXT ASP A 4 15.739 8.915 0.094 1.00 0.00 O +TER 54 ASP A 4 +END diff --git a/4AA-large/train/GGAM-traj-arrays.npz b/4AA-large/train/GGAM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4dcd98552e5d953ee60a279cd9545d2b21f466ca --- /dev/null +++ b/4AA-large/train/GGAM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6ad5617b26d895bd945728c68546b9501bec19778e6342f7b8f5fafda1c6369f +size 74087549 diff --git a/4AA-large/train/GGAM-traj-state0.pdb b/4AA-large/train/GGAM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..99fc23eee1cd99553a93d7c7d2e356e48fcf66e7 --- /dev/null +++ b/4AA-large/train/GGAM-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.571 1.439 -0.931 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.429 0.932 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLY A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLY A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLY A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA2 GLY A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 HA3 GLY A 2 8.009 3.276 -0.890 1.00 0.00 H +ATOM 15 C GLY A 2 8.200 5.214 0.000 1.00 0.00 C +ATOM 16 O GLY A 2 7.436 6.177 0.000 1.00 0.00 O +ATOM 17 N ALA A 3 9.529 5.342 0.000 1.00 0.00 N +ATOM 18 H ALA A 3 10.115 4.519 0.000 1.00 0.00 H +ATOM 19 CA ALA A 3 10.173 6.639 0.000 1.00 0.00 C +ATOM 20 HA ALA A 3 9.875 7.194 -0.890 1.00 0.00 H +ATOM 21 CB ALA A 3 9.780 7.448 1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 3 10.080 6.909 2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 3 10.278 8.417 1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 3 8.700 7.595 1.241 1.00 0.00 H +ATOM 25 C ALA A 3 11.688 6.499 0.000 1.00 0.00 C +ATOM 26 O ALA A 3 12.212 5.387 0.000 1.00 0.00 O +ATOM 27 N MET A 4 12.394 7.632 0.000 1.00 0.00 N +ATOM 28 H MET A 4 11.918 8.523 0.000 1.00 0.00 H +ATOM 29 CA MET A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 30 HA MET A 4 14.207 7.119 0.890 1.00 0.00 H +ATOM 31 CB MET A 4 14.392 6.921 -1.232 1.00 0.00 C +ATOM 32 HB2 MET A 4 14.044 5.888 -1.241 1.00 0.00 H +ATOM 33 HB3 MET A 4 14.044 7.429 -2.131 1.00 0.00 H +ATOM 34 CG MET A 4 15.916 6.943 -1.195 1.00 0.00 C +ATOM 35 HG2 MET A 4 16.265 7.975 -1.186 1.00 0.00 H +ATOM 36 HG3 MET A 4 16.265 6.434 -0.296 1.00 0.00 H +ATOM 37 SD MET A 4 16.583 6.101 -2.652 1.00 0.00 S +ATOM 38 CE MET A 4 18.327 6.281 -2.341 1.00 0.00 C +ATOM 39 HE1 MET A 4 18.580 5.798 -1.397 1.00 0.00 H +ATOM 40 HE2 MET A 4 18.890 5.814 -3.149 1.00 0.00 H +ATOM 41 HE3 MET A 4 18.580 7.340 -2.287 1.00 0.00 H +ATOM 42 C MET A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 43 O MET A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 44 OXT MET A 4 15.677 9.003 0.059 1.00 0.00 O +TER 45 MET A 4 +END diff --git a/4AA-large/train/GGGL-traj-arrays.npz b/4AA-large/train/GGGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..009abe299e8284bb8885a97edbc046f51e93d45b --- /dev/null +++ b/4AA-large/train/GGGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:516e95ed0defc81e371814cdcfaa8b4921ac2c393baa2f9a752842a6680ea8e5 +size 72426691 diff --git a/4AA-large/train/GGGL-traj-state0.pdb b/4AA-large/train/GGGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..455ee7276b5e7e2dd315e0da2c7a8f61fad1879c --- /dev/null +++ b/4AA-large/train/GGGL-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.594 1.435 -0.949 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.551 1.436 0.914 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLY A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLY A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLY A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA2 GLY A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 HA3 GLY A 2 8.009 3.276 -0.890 1.00 0.00 H +ATOM 15 C GLY A 2 8.200 5.214 0.000 1.00 0.00 C +ATOM 16 O GLY A 2 7.436 6.177 0.000 1.00 0.00 O +ATOM 17 N GLY A 3 9.529 5.342 0.000 1.00 0.00 N +ATOM 18 H GLY A 3 10.115 4.519 0.000 1.00 0.00 H +ATOM 19 CA GLY A 3 10.173 6.639 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 3 9.875 7.194 -0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 3 9.875 7.194 0.890 1.00 0.00 H +ATOM 22 C GLY A 3 11.687 6.480 0.000 1.00 0.00 C +ATOM 23 O GLY A 3 12.196 5.362 0.000 1.00 0.00 O +ATOM 24 N LEU A 4 12.406 7.605 0.000 1.00 0.00 N +ATOM 25 H LEU A 4 11.941 8.502 0.000 1.00 0.00 H +ATOM 26 CA LEU A 4 13.855 7.587 0.000 1.00 0.00 C +ATOM 27 HA LEU A 4 14.212 7.069 0.890 1.00 0.00 H +ATOM 28 CB LEU A 4 14.395 6.869 -1.232 1.00 0.00 C +ATOM 29 HB2 LEU A 4 14.034 5.841 -1.241 1.00 0.00 H +ATOM 30 HB3 LEU A 4 14.053 7.382 -2.131 1.00 0.00 H +ATOM 31 CG LEU A 4 15.920 6.872 -1.195 1.00 0.00 C +ATOM 32 HG LEU A 4 16.281 7.901 -1.186 1.00 0.00 H +ATOM 33 CD1 LEU A 4 16.398 6.155 0.063 1.00 0.00 C +ATOM 34 HD11 LEU A 4 16.038 5.126 0.055 1.00 0.00 H +ATOM 35 HD12 LEU A 4 17.488 6.157 0.090 1.00 0.00 H +ATOM 36 HD13 LEU A 4 16.013 6.667 0.944 1.00 0.00 H +ATOM 37 CD2 LEU A 4 16.460 6.154 -2.427 1.00 0.00 C +ATOM 38 HD21 LEU A 4 16.118 6.667 -3.326 1.00 0.00 H +ATOM 39 HD22 LEU A 4 17.549 6.156 -2.400 1.00 0.00 H +ATOM 40 HD23 LEU A 4 16.099 5.126 -2.436 1.00 0.00 H +ATOM 41 C LEU A 4 14.420 9.000 0.000 1.00 0.00 C +ATOM 42 O LEU A 4 13.668 9.973 0.000 1.00 0.00 O +ATOM 43 OXT LEU A 4 15.706 8.946 0.058 1.00 0.00 O +TER 44 LEU A 4 +END diff --git a/4AA-large/train/GGHG-traj-arrays.npz b/4AA-large/train/GGHG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..87499e02e7bdccfb524853d9c712abdc6b141351 --- /dev/null +++ b/4AA-large/train/GGHG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dde1c80453063980fc1b46628198c5f81c61ea206280444b4b971e4c19a36381 +size 69013260 diff --git a/4AA-large/train/GGHG-traj-state0.pdb b/4AA-large/train/GGHG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..28b41aced3dfee3a9f1f55db934fb938a8d70874 --- /dev/null +++ b/4AA-large/train/GGHG-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.574 1.436 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.566 1.440 -0.927 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLY A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLY A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLY A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA2 GLY A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 HA3 GLY A 2 8.009 3.276 -0.890 1.00 0.00 H +ATOM 15 C GLY A 2 8.200 5.214 0.000 1.00 0.00 C +ATOM 16 O GLY A 2 7.436 6.177 0.000 1.00 0.00 O +ATOM 17 N HIS A 3 9.529 5.342 0.000 1.00 0.00 N +ATOM 18 H HIS A 3 10.115 4.519 0.000 1.00 0.00 H +ATOM 19 CA HIS A 3 10.173 6.639 0.000 1.00 0.00 C +ATOM 20 HA HIS A 3 9.875 7.194 -0.890 1.00 0.00 H +ATOM 21 CB HIS A 3 9.780 7.448 1.232 1.00 0.00 C +ATOM 22 HB2 HIS A 3 8.700 7.595 1.241 1.00 0.00 H +ATOM 23 HB3 HIS A 3 10.080 6.909 2.131 1.00 0.00 H +ATOM 24 CG HIS A 3 10.404 8.820 1.321 1.00 0.00 C +ATOM 25 ND1 HIS A 3 10.146 9.679 2.383 1.00 0.00 N +ATOM 26 CE1 HIS A 3 10.827 10.791 2.183 1.00 0.00 C +ATOM 27 HE1 HIS A 3 10.766 11.606 2.905 1.00 0.00 H +ATOM 28 NE2 HIS A 3 11.497 10.685 1.062 1.00 0.00 N +ATOM 29 HE2 HIS A 3 12.099 11.399 0.677 1.00 0.00 H +ATOM 30 CD2 HIS A 3 11.262 9.473 0.492 1.00 0.00 C +ATOM 31 HD2 HIS A 3 11.741 9.212 -0.451 1.00 0.00 H +ATOM 32 C HIS A 3 11.688 6.499 0.000 1.00 0.00 C +ATOM 33 O HIS A 3 12.212 5.387 0.000 1.00 0.00 O +ATOM 34 N GLY A 4 12.394 7.632 0.000 1.00 0.00 N +ATOM 35 H GLY A 4 11.918 8.523 0.000 1.00 0.00 H +ATOM 36 CA GLY A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 4 14.207 7.119 0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 4 14.207 7.119 -0.890 1.00 0.00 H +ATOM 39 C GLY A 4 14.373 9.059 0.000 1.00 0.00 C +ATOM 40 O GLY A 4 13.598 10.013 0.000 1.00 0.00 O +ATOM 41 OXT GLY A 4 15.657 8.999 -0.037 1.00 0.00 O +TER 42 GLY A 4 +END diff --git a/4AA-large/train/GGLS-traj-arrays.npz b/4AA-large/train/GGLS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..117c9b4c475b1f4d0c554689fe2e52689752ad55 --- /dev/null +++ b/4AA-large/train/GGLS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2f7715a4c53faaaa25ace905c9c5e11a6cec05b6f8c0dfcb117c609c4cb9be51 +size 79033396 diff --git a/4AA-large/train/GGLS-traj-state0.pdb b/4AA-large/train/GGLS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c959f2a331bbe58640c39852818a58193e827feb --- /dev/null +++ b/4AA-large/train/GGLS-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.568 1.431 0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.579 1.427 -0.936 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLY A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLY A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLY A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA2 GLY A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 HA3 GLY A 2 8.009 3.276 -0.890 1.00 0.00 H +ATOM 15 C GLY A 2 8.200 5.214 0.000 1.00 0.00 C +ATOM 16 O GLY A 2 7.436 6.177 0.000 1.00 0.00 O +ATOM 17 N LEU A 3 9.529 5.342 0.000 1.00 0.00 N +ATOM 18 H LEU A 3 10.115 4.519 0.000 1.00 0.00 H +ATOM 19 CA LEU A 3 10.173 6.639 0.000 1.00 0.00 C +ATOM 20 HA LEU A 3 9.875 7.194 -0.890 1.00 0.00 H +ATOM 21 CB LEU A 3 9.780 7.448 1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 3 8.700 7.595 1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 3 10.080 6.909 2.131 1.00 0.00 H +ATOM 24 CG LEU A 3 10.477 8.803 1.195 1.00 0.00 C +ATOM 25 HG LEU A 3 11.557 8.657 1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 3 10.056 9.557 -0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 3 8.976 9.704 -0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 3 10.554 10.526 -0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 3 10.337 8.979 -0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 3 10.084 9.611 2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 3 10.384 9.073 3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 3 10.582 10.580 2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 3 9.004 9.759 2.436 1.00 0.00 H +ATOM 34 C LEU A 3 11.688 6.499 0.000 1.00 0.00 C +ATOM 35 O LEU A 3 12.212 5.387 0.000 1.00 0.00 O +ATOM 36 N SER A 4 12.394 7.632 0.000 1.00 0.00 N +ATOM 37 H SER A 4 11.918 8.523 0.000 1.00 0.00 H +ATOM 38 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 39 HA SER A 4 14.207 7.119 0.890 1.00 0.00 H +ATOM 40 CB SER A 4 14.392 6.921 -1.232 1.00 0.00 C +ATOM 41 HB2 SER A 4 14.044 5.888 -1.241 1.00 0.00 H +ATOM 42 HB3 SER A 4 14.044 7.429 -2.131 1.00 0.00 H +ATOM 43 OG SER A 4 15.821 6.941 -1.197 1.00 0.00 O +ATOM 44 HG SER A 4 16.167 6.493 -1.973 1.00 0.00 H +ATOM 45 C SER A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 46 O SER A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 47 OXT SER A 4 15.678 9.007 0.042 1.00 0.00 O +TER 48 SER A 4 +END diff --git a/4AA-large/train/GGNI-traj-arrays.npz b/4AA-large/train/GGNI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3fa736d96526c20adefbd7ce9fdcb2ca88c2c1a4 --- /dev/null +++ b/4AA-large/train/GGNI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1a5e56d353a9fb3d8da14ffa01c403267c3bb4b8541317e6db0a50a97961c3d0 +size 84023191 diff --git a/4AA-large/train/GGNI-traj-state0.pdb b/4AA-large/train/GGNI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e7fecbd45fb66a56b1bfc2cc65b0134048eb54b6 --- /dev/null +++ b/4AA-large/train/GGNI-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.573 1.433 -0.931 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.435 0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLY A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLY A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLY A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA2 GLY A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 HA3 GLY A 2 8.009 3.276 -0.890 1.00 0.00 H +ATOM 15 C GLY A 2 8.200 5.214 0.000 1.00 0.00 C +ATOM 16 O GLY A 2 7.436 6.177 0.000 1.00 0.00 O +ATOM 17 N ASN A 3 9.529 5.342 0.000 1.00 0.00 N +ATOM 18 H ASN A 3 10.115 4.519 0.000 1.00 0.00 H +ATOM 19 CA ASN A 3 10.173 6.639 0.000 1.00 0.00 C +ATOM 20 HA ASN A 3 9.875 7.194 -0.890 1.00 0.00 H +ATOM 21 CB ASN A 3 9.780 7.448 1.232 1.00 0.00 C +ATOM 22 HB2 ASN A 3 8.700 7.595 1.241 1.00 0.00 H +ATOM 23 HB3 ASN A 3 10.080 6.909 2.131 1.00 0.00 H +ATOM 24 CG ASN A 3 10.457 8.811 1.232 1.00 0.00 C +ATOM 25 OD1 ASN A 3 11.208 9.134 0.315 1.00 0.00 O +ATOM 26 ND2 ASN A 3 10.188 9.612 2.266 1.00 0.00 N +ATOM 27 HD21 ASN A 3 10.611 10.527 2.315 1.00 0.00 H +ATOM 28 HD22 ASN A 3 9.562 9.298 2.994 1.00 0.00 H +ATOM 29 C ASN A 3 11.688 6.499 0.000 1.00 0.00 C +ATOM 30 O ASN A 3 12.212 5.387 0.000 1.00 0.00 O +ATOM 31 N ILE A 4 12.394 7.632 0.000 1.00 0.00 N +ATOM 32 H ILE A 4 11.918 8.523 0.000 1.00 0.00 H +ATOM 33 CA ILE A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 34 HA ILE A 4 14.207 7.119 0.890 1.00 0.00 H +ATOM 35 CB ILE A 4 14.351 6.913 -1.245 1.00 0.00 C +ATOM 36 HB ILE A 4 13.988 5.886 -1.246 1.00 0.00 H +ATOM 37 CG2 ILE A 4 13.843 7.632 -2.490 1.00 0.00 C +ATOM 38 HG21 ILE A 4 14.206 8.660 -2.491 1.00 0.00 H +ATOM 39 HG22 ILE A 4 14.206 7.119 -3.381 1.00 0.00 H +ATOM 40 HG23 ILE A 4 12.753 7.633 -2.491 1.00 0.00 H +ATOM 41 CG1 ILE A 4 15.876 6.913 -1.245 1.00 0.00 C +ATOM 42 HG12 ILE A 4 16.240 7.941 -1.245 1.00 0.00 H +ATOM 43 HG13 ILE A 4 16.240 6.400 -0.355 1.00 0.00 H +ATOM 44 CD1 ILE A 4 16.384 6.194 -2.490 1.00 0.00 C +ATOM 45 HD11 ILE A 4 16.021 6.708 -3.381 1.00 0.00 H +ATOM 46 HD12 ILE A 4 17.474 6.194 -2.491 1.00 0.00 H +ATOM 47 HD13 ILE A 4 16.021 5.167 -2.491 1.00 0.00 H +ATOM 48 C ILE A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 49 O ILE A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 50 OXT ILE A 4 15.679 9.011 0.056 1.00 0.00 O +TER 51 ILE A 4 +END diff --git a/4AA-large/train/GGSE-traj-arrays.npz b/4AA-large/train/GGSE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..31cdb933c360ed3b2a286725b26a8fa2550819bb --- /dev/null +++ b/4AA-large/train/GGSE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1a5a759e47f61d48649a88c19ad66e198dd8f289a0e3a06927e73fc1151af27f +size 72407460 diff --git a/4AA-large/train/GGSE-traj-state0.pdb b/4AA-large/train/GGSE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ecae804d5b2523dfa79db24cd4dca0feadb211de --- /dev/null +++ b/4AA-large/train/GGSE-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.554 1.436 -0.916 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.592 1.434 0.948 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLY A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLY A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLY A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA2 GLY A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 HA3 GLY A 2 8.009 3.276 -0.890 1.00 0.00 H +ATOM 15 C GLY A 2 8.200 5.214 0.000 1.00 0.00 C +ATOM 16 O GLY A 2 7.436 6.177 0.000 1.00 0.00 O +ATOM 17 N SER A 3 9.529 5.342 0.000 1.00 0.00 N +ATOM 18 H SER A 3 10.115 4.519 0.000 1.00 0.00 H +ATOM 19 CA SER A 3 10.173 6.639 0.000 1.00 0.00 C +ATOM 20 HA SER A 3 9.875 7.194 -0.890 1.00 0.00 H +ATOM 21 CB SER A 3 9.780 7.448 1.232 1.00 0.00 C +ATOM 22 HB2 SER A 3 8.700 7.595 1.241 1.00 0.00 H +ATOM 23 HB3 SER A 3 10.080 6.909 2.131 1.00 0.00 H +ATOM 24 OG SER A 3 10.434 8.719 1.197 1.00 0.00 O +ATOM 25 HG SER A 3 10.186 9.227 1.973 1.00 0.00 H +ATOM 26 C SER A 3 11.688 6.499 0.000 1.00 0.00 C +ATOM 27 O SER A 3 12.212 5.387 0.000 1.00 0.00 O +ATOM 28 N GLU A 4 12.394 7.632 0.000 1.00 0.00 N +ATOM 29 H GLU A 4 11.918 8.523 0.000 1.00 0.00 H +ATOM 30 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 31 HA GLU A 4 14.207 7.119 0.890 1.00 0.00 H +ATOM 32 CB GLU A 4 14.392 6.921 -1.232 1.00 0.00 C +ATOM 33 HB2 GLU A 4 14.044 5.888 -1.241 1.00 0.00 H +ATOM 34 HB3 GLU A 4 14.044 7.429 -2.131 1.00 0.00 H +ATOM 35 CG GLU A 4 15.901 6.942 -1.195 1.00 0.00 C +ATOM 36 HG2 GLU A 4 16.250 7.975 -1.186 1.00 0.00 H +ATOM 37 HG3 GLU A 4 16.250 6.434 -0.296 1.00 0.00 H +ATOM 38 CD GLU A 4 16.451 6.230 -2.429 1.00 0.00 C +ATOM 39 OE1 GLU A 4 16.658 6.932 -3.454 1.00 0.00 O +ATOM 40 OE2 GLU A 4 16.658 4.991 -2.334 1.00 0.00 O +ATOM 41 C GLU A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 42 O GLU A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 43 OXT GLU A 4 15.677 9.007 0.062 1.00 0.00 O +TER 44 GLU A 4 +END diff --git a/4AA-large/train/GGWK-traj-arrays.npz b/4AA-large/train/GGWK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3fb2ca8904bb51bdede635a5ca93452e16114d15 --- /dev/null +++ b/4AA-large/train/GGWK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:32e4939984be49c2804598bd3b3ccd9fed1bb7fd6ed4d5f4d25d3920596695fb +size 105652400 diff --git a/4AA-large/train/GGWK-traj-state0.pdb b/4AA-large/train/GGWK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..22eaf6e54d16f7f4046806c825dd83d777f935a4 --- /dev/null +++ b/4AA-large/train/GGWK-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.434 -0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.571 1.435 0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLY A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLY A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLY A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA2 GLY A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 HA3 GLY A 2 8.009 3.276 -0.890 1.00 0.00 H +ATOM 15 C GLY A 2 8.200 5.214 0.000 1.00 0.00 C +ATOM 16 O GLY A 2 7.436 6.177 0.000 1.00 0.00 O +ATOM 17 N TRP A 3 9.529 5.342 0.000 1.00 0.00 N +ATOM 18 H TRP A 3 10.115 4.519 0.000 1.00 0.00 H +ATOM 19 CA TRP A 3 10.173 6.639 0.000 1.00 0.00 C +ATOM 20 HA TRP A 3 9.875 7.194 -0.890 1.00 0.00 H +ATOM 21 CB TRP A 3 9.780 7.448 1.232 1.00 0.00 C +ATOM 22 HB2 TRP A 3 8.700 7.595 1.241 1.00 0.00 H +ATOM 23 HB3 TRP A 3 10.080 6.909 2.131 1.00 0.00 H +ATOM 24 CG TRP A 3 10.404 8.820 1.321 1.00 0.00 C +ATOM 25 CD1 TRP A 3 10.226 9.725 2.293 1.00 0.00 C +ATOM 26 HD1 TRP A 3 9.572 9.499 3.135 1.00 0.00 H +ATOM 27 NE1 TRP A 3 11.015 10.867 1.950 1.00 0.00 N +ATOM 28 HE1 TRP A 3 11.086 11.716 2.493 1.00 0.00 H +ATOM 29 CE2 TRP A 3 11.630 10.636 0.817 1.00 0.00 C +ATOM 30 CZ2 TRP A 3 12.500 11.483 0.120 1.00 0.00 C +ATOM 31 HZ2 TRP A 3 12.734 12.470 0.517 1.00 0.00 H +ATOM 32 CH2 TRP A 3 13.017 10.981 -1.069 1.00 0.00 C +ATOM 33 HH2 TRP A 3 13.701 11.586 -1.664 1.00 0.00 H +ATOM 34 CZ3 TRP A 3 12.686 9.747 -1.505 1.00 0.00 C +ATOM 35 HZ3 TRP A 3 13.101 9.369 -2.440 1.00 0.00 H +ATOM 36 CE3 TRP A 3 11.807 8.911 -0.786 1.00 0.00 C +ATOM 37 HE3 TRP A 3 11.562 7.920 -1.168 1.00 0.00 H +ATOM 38 CD2 TRP A 3 11.286 9.417 0.412 1.00 0.00 C +ATOM 39 C TRP A 3 11.688 6.499 0.000 1.00 0.00 C +ATOM 40 O TRP A 3 12.212 5.387 0.000 1.00 0.00 O +ATOM 41 N LYS A 4 12.394 7.632 0.000 1.00 0.00 N +ATOM 42 H LYS A 4 11.918 8.523 0.000 1.00 0.00 H +ATOM 43 CA LYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 44 HA LYS A 4 14.207 7.119 0.890 1.00 0.00 H +ATOM 45 CB LYS A 4 14.392 6.921 -1.232 1.00 0.00 C +ATOM 46 HB2 LYS A 4 14.044 5.888 -1.241 1.00 0.00 H +ATOM 47 HB3 LYS A 4 14.044 7.429 -2.131 1.00 0.00 H +ATOM 48 CG LYS A 4 15.916 6.943 -1.195 1.00 0.00 C +ATOM 49 HG2 LYS A 4 16.265 7.975 -1.186 1.00 0.00 H +ATOM 50 HG3 LYS A 4 16.265 6.434 -0.296 1.00 0.00 H +ATOM 51 CD LYS A 4 16.465 6.231 -2.427 1.00 0.00 C +ATOM 52 HD2 LYS A 4 16.117 5.198 -2.436 1.00 0.00 H +ATOM 53 HD3 LYS A 4 16.117 6.740 -3.326 1.00 0.00 H +ATOM 54 CE LYS A 4 17.990 6.253 -2.389 1.00 0.00 C +ATOM 55 HE2 LYS A 4 18.339 7.285 -2.380 1.00 0.00 H +ATOM 56 HE3 LYS A 4 18.339 5.744 -1.491 1.00 0.00 H +ATOM 57 NZ LYS A 4 18.519 5.567 -3.577 1.00 0.00 N +ATOM 58 HZ1 LYS A 4 18.196 6.039 -4.410 1.00 0.00 H +ATOM 59 HZ2 LYS A 4 19.528 5.582 -3.552 1.00 0.00 H +ATOM 60 HZ3 LYS A 4 18.196 4.610 -3.585 1.00 0.00 H +ATOM 61 C LYS A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 62 O LYS A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 63 OXT LYS A 4 15.679 9.004 0.062 1.00 0.00 O +TER 64 LYS A 4 +END diff --git a/4AA-large/train/GHEN-traj-arrays.npz b/4AA-large/train/GHEN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f7d17e46459ba30d2c538923423a442a7d8478c0 --- /dev/null +++ b/4AA-large/train/GHEN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fc95e89b78b3c67d4ede3921bdfd1c33ccb60af2c682f877b65aa41fdd42c89f +size 94050212 diff --git a/4AA-large/train/GHEN-traj-state0.pdb b/4AA-large/train/GHEN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..61d877080f365fb622ef16228de39b51f80d3d28 --- /dev/null +++ b/4AA-large/train/GHEN-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.561 1.442 -0.921 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.576 1.434 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N HIS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H HIS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA HIS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA HIS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB HIS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 HIS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 HIS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG HIS A 2 9.698 3.006 -1.321 1.00 0.00 C +ATOM 18 ND1 HIS A 2 10.345 2.385 -2.383 1.00 0.00 N +ATOM 19 CE1 HIS A 2 11.646 2.485 -2.183 1.00 0.00 C +ATOM 20 HE1 HIS A 2 12.343 2.059 -2.905 1.00 0.00 H +ATOM 21 NE2 HIS A 2 11.856 3.129 -1.062 1.00 0.00 N +ATOM 22 HE2 HIS A 2 12.766 3.340 -0.677 1.00 0.00 H +ATOM 23 CD2 HIS A 2 10.670 3.472 -0.492 1.00 0.00 C +ATOM 24 HD2 HIS A 2 10.656 4.018 0.451 1.00 0.00 H +ATOM 25 C HIS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O HIS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N GLU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H GLU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA GLU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA GLU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB GLU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 32 HB2 GLU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 33 HB3 GLU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 34 CG GLU A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 35 HG2 GLU A 3 11.609 8.596 1.186 1.00 0.00 H +ATOM 36 HG3 GLU A 3 10.237 9.298 0.296 1.00 0.00 H +ATOM 37 CD GLU A 3 10.147 9.569 2.429 1.00 0.00 C +ATOM 38 OE1 GLU A 3 10.867 9.434 3.454 1.00 0.00 O +ATOM 39 OE2 GLU A 3 9.139 10.318 2.334 1.00 0.00 O +ATOM 40 C GLU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 41 O GLU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 42 N ASN A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 43 H ASN A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 44 CA ASN A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 45 HA ASN A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 46 CB ASN A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 47 HB2 ASN A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 48 HB3 ASN A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 49 CG ASN A 4 15.951 6.820 -1.232 1.00 0.00 C +ATOM 50 OD1 ASN A 4 16.582 7.342 -0.315 1.00 0.00 O +ATOM 51 ND2 ASN A 4 16.542 6.216 -2.266 1.00 0.00 N +ATOM 52 HD21 ASN A 4 17.550 6.175 -2.315 1.00 0.00 H +ATOM 53 HD22 ASN A 4 15.978 5.802 -2.994 1.00 0.00 H +ATOM 54 C ASN A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 55 O ASN A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 56 OXT ASN A 4 15.740 8.922 0.056 1.00 0.00 O +TER 57 ASN A 4 +END diff --git a/4AA-large/train/GHGL-traj-arrays.npz b/4AA-large/train/GHGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8ea207a42526a4b59d6b35632f106f4843499ba7 --- /dev/null +++ b/4AA-large/train/GHGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0b925ca56187226bcc6a9ce5a7f826468b8f31a3f34e5853a9e4898984c6b97c +size 89143725 diff --git a/4AA-large/train/GHGL-traj-state0.pdb b/4AA-large/train/GHGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..21dc8f8777565b5773a231568ddade402fa070cf --- /dev/null +++ b/4AA-large/train/GHGL-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.571 1.439 0.931 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.570 1.435 -0.930 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N HIS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H HIS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA HIS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA HIS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB HIS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 HIS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 HIS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG HIS A 2 9.698 3.006 -1.321 1.00 0.00 C +ATOM 18 ND1 HIS A 2 10.345 2.385 -2.383 1.00 0.00 N +ATOM 19 CE1 HIS A 2 11.646 2.485 -2.183 1.00 0.00 C +ATOM 20 HE1 HIS A 2 12.343 2.059 -2.905 1.00 0.00 H +ATOM 21 NE2 HIS A 2 11.856 3.129 -1.062 1.00 0.00 N +ATOM 22 HE2 HIS A 2 12.766 3.340 -0.677 1.00 0.00 H +ATOM 23 CD2 HIS A 2 10.670 3.472 -0.492 1.00 0.00 C +ATOM 24 HD2 HIS A 2 10.656 4.018 0.451 1.00 0.00 H +ATOM 25 C HIS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O HIS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N GLY A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H GLY A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA GLY A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA2 GLY A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 HA3 GLY A 3 9.916 7.166 0.890 1.00 0.00 H +ATOM 32 C GLY A 3 11.719 6.431 0.000 1.00 0.00 C +ATOM 33 O GLY A 3 12.215 5.306 0.000 1.00 0.00 O +ATOM 34 N LEU A 4 12.452 7.547 0.000 1.00 0.00 N +ATOM 35 H LEU A 4 11.998 8.449 0.000 1.00 0.00 H +ATOM 36 CA LEU A 4 13.901 7.511 0.000 1.00 0.00 C +ATOM 37 HA LEU A 4 14.252 6.989 0.890 1.00 0.00 H +ATOM 38 CB LEU A 4 14.432 6.787 -1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 4 14.059 5.763 -1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 4 14.096 7.303 -2.131 1.00 0.00 H +ATOM 41 CG LEU A 4 15.957 6.771 -1.195 1.00 0.00 C +ATOM 42 HG LEU A 4 16.331 7.795 -1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 4 16.427 6.048 0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 4 16.053 5.024 0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 4 17.516 6.036 0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 4 16.047 6.565 0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 4 16.488 6.047 -2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 4 16.152 6.563 -3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 4 17.578 6.035 -2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 4 16.115 5.023 -2.436 1.00 0.00 H +ATOM 51 C LEU A 4 14.483 8.917 0.000 1.00 0.00 C +ATOM 52 O LEU A 4 13.743 9.899 0.000 1.00 0.00 O +ATOM 53 OXT LEU A 4 15.769 8.848 0.059 1.00 0.00 O +TER 54 LEU A 4 +END diff --git a/4AA-large/train/GHPG-traj-arrays.npz b/4AA-large/train/GHPG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c9d0e31d595eaad124677eb0b4f72515f41eb09b --- /dev/null +++ b/4AA-large/train/GHPG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fd5394da1a0bd59525b859014a3dca7894a29fda38e02af428279b271799e764 +size 80830962 diff --git a/4AA-large/train/GHPG-traj-state0.pdb b/4AA-large/train/GHPG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a0babcf7041634403f48b49d8109d99520572df0 --- /dev/null +++ b/4AA-large/train/GHPG-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.555 1.435 -0.917 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.589 1.441 0.946 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N HIS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H HIS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA HIS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA HIS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB HIS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 HIS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 HIS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG HIS A 2 9.698 3.006 -1.321 1.00 0.00 C +ATOM 18 ND1 HIS A 2 10.345 2.385 -2.383 1.00 0.00 N +ATOM 19 CE1 HIS A 2 11.646 2.485 -2.183 1.00 0.00 C +ATOM 20 HE1 HIS A 2 12.343 2.059 -2.905 1.00 0.00 H +ATOM 21 NE2 HIS A 2 11.856 3.129 -1.062 1.00 0.00 N +ATOM 22 HE2 HIS A 2 12.766 3.340 -0.677 1.00 0.00 H +ATOM 23 CD2 HIS A 2 10.670 3.472 -0.492 1.00 0.00 C +ATOM 24 HD2 HIS A 2 10.656 4.018 0.451 1.00 0.00 H +ATOM 25 C HIS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O HIS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N PRO A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 CD PRO A 3 10.419 4.150 0.000 1.00 0.00 C +ATOM 29 HD2 PRO A 3 10.505 3.760 -1.014 1.00 0.00 H +ATOM 30 HD3 PRO A 3 9.997 3.382 0.649 1.00 0.00 H +ATOM 31 CG PRO A 3 11.717 4.690 0.522 1.00 0.00 C +ATOM 32 HG2 PRO A 3 12.540 4.220 -0.016 1.00 0.00 H +ATOM 33 HG3 PRO A 3 11.809 4.474 1.586 1.00 0.00 H +ATOM 34 CB PRO A 3 11.677 6.179 0.276 1.00 0.00 C +ATOM 35 HB2 PRO A 3 12.301 6.418 -0.586 1.00 0.00 H +ATOM 36 HB3 PRO A 3 12.058 6.699 1.155 1.00 0.00 H +ATOM 37 CA PRO A 3 10.208 6.610 0.000 1.00 0.00 C +ATOM 38 HA PRO A 3 9.949 7.190 0.886 1.00 0.00 H +ATOM 39 C PRO A 3 9.854 7.406 -1.248 1.00 0.00 C +ATOM 40 O PRO A 3 9.049 6.961 -2.064 1.00 0.00 O +ATOM 41 N GLY A 4 10.458 8.587 -1.396 1.00 0.00 N +ATOM 42 H GLY A 4 11.113 8.910 -0.698 1.00 0.00 H +ATOM 43 CA GLY A 4 10.206 9.438 -2.541 1.00 0.00 C +ATOM 44 HA2 GLY A 4 10.477 8.909 -3.455 1.00 0.00 H +ATOM 45 HA3 GLY A 4 9.148 9.699 -2.574 1.00 0.00 H +ATOM 46 C GLY A 4 11.029 10.715 -2.445 1.00 0.00 C +ATOM 47 O GLY A 4 11.776 10.904 -1.488 1.00 0.00 O +ATOM 48 OXT GLY A 4 10.763 11.427 -3.483 1.00 0.00 O +TER 49 GLY A 4 +END diff --git a/4AA-large/train/GHPR-traj-arrays.npz b/4AA-large/train/GHPR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..33e733aac49b91b403b0b655fb4a1808c6efcbf2 --- /dev/null +++ b/4AA-large/train/GHPR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:587a174f700e732a8183b6ec87b6631f7311ca572aab969d7d8af05bc603e04b +size 109117178 diff --git a/4AA-large/train/GHPR-traj-state0.pdb b/4AA-large/train/GHPR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0f3e6eceeaa3288e2c4e3f16ecf4f6da3cfa5910 --- /dev/null +++ b/4AA-large/train/GHPR-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.573 1.433 0.932 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.569 1.431 -0.928 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N HIS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H HIS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA HIS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA HIS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB HIS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 HIS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 HIS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG HIS A 2 9.698 3.006 -1.321 1.00 0.00 C +ATOM 18 ND1 HIS A 2 10.345 2.385 -2.383 1.00 0.00 N +ATOM 19 CE1 HIS A 2 11.646 2.485 -2.183 1.00 0.00 C +ATOM 20 HE1 HIS A 2 12.343 2.059 -2.905 1.00 0.00 H +ATOM 21 NE2 HIS A 2 11.856 3.129 -1.062 1.00 0.00 N +ATOM 22 HE2 HIS A 2 12.766 3.340 -0.677 1.00 0.00 H +ATOM 23 CD2 HIS A 2 10.670 3.472 -0.492 1.00 0.00 C +ATOM 24 HD2 HIS A 2 10.656 4.018 0.451 1.00 0.00 H +ATOM 25 C HIS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O HIS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N PRO A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 CD PRO A 3 10.419 4.150 0.000 1.00 0.00 C +ATOM 29 HD2 PRO A 3 10.505 3.760 -1.014 1.00 0.00 H +ATOM 30 HD3 PRO A 3 9.997 3.382 0.649 1.00 0.00 H +ATOM 31 CG PRO A 3 11.717 4.690 0.522 1.00 0.00 C +ATOM 32 HG2 PRO A 3 12.540 4.220 -0.016 1.00 0.00 H +ATOM 33 HG3 PRO A 3 11.809 4.474 1.586 1.00 0.00 H +ATOM 34 CB PRO A 3 11.677 6.179 0.276 1.00 0.00 C +ATOM 35 HB2 PRO A 3 12.301 6.418 -0.586 1.00 0.00 H +ATOM 36 HB3 PRO A 3 12.058 6.699 1.155 1.00 0.00 H +ATOM 37 CA PRO A 3 10.208 6.610 0.000 1.00 0.00 C +ATOM 38 HA PRO A 3 9.949 7.190 0.886 1.00 0.00 H +ATOM 39 C PRO A 3 9.854 7.406 -1.248 1.00 0.00 C +ATOM 40 O PRO A 3 9.049 6.961 -2.064 1.00 0.00 O +ATOM 41 N ARG A 4 10.458 8.587 -1.396 1.00 0.00 N +ATOM 42 H ARG A 4 11.113 8.910 -0.698 1.00 0.00 H +ATOM 43 CA ARG A 4 10.206 9.438 -2.541 1.00 0.00 C +ATOM 44 HA ARG A 4 10.477 8.909 -3.455 1.00 0.00 H +ATOM 45 CB ARG A 4 8.734 9.827 -2.622 1.00 0.00 C +ATOM 46 HB2 ARG A 4 8.125 8.927 -2.716 1.00 0.00 H +ATOM 47 HB3 ARG A 4 8.449 10.365 -1.718 1.00 0.00 H +ATOM 48 CG ARG A 4 8.510 10.720 -3.838 1.00 0.00 C +ATOM 49 HG2 ARG A 4 9.118 11.620 -3.745 1.00 0.00 H +ATOM 50 HG3 ARG A 4 8.794 10.182 -4.742 1.00 0.00 H +ATOM 51 CD ARG A 4 7.037 11.109 -3.919 1.00 0.00 C +ATOM 52 HD2 ARG A 4 6.428 10.210 -4.012 1.00 0.00 H +ATOM 53 HD3 ARG A 4 6.753 11.647 -3.015 1.00 0.00 H +ATOM 54 NE ARG A 4 6.782 11.978 -5.089 1.00 0.00 N +ATOM 55 HE ARG A 4 7.558 12.219 -5.689 1.00 0.00 H +ATOM 56 CZ ARG A 4 5.577 12.457 -5.387 1.00 0.00 C +ATOM 57 NH1 ARG A 4 4.507 12.184 -4.645 1.00 0.00 N +ATOM 58 HH11 ARG A 4 4.599 11.596 -3.828 1.00 0.00 H +ATOM 59 HH12 ARG A 4 3.608 12.565 -4.902 1.00 0.00 H +ATOM 60 NH2 ARG A 4 5.461 13.229 -6.463 1.00 0.00 N +ATOM 61 HH21 ARG A 4 6.275 13.435 -7.024 1.00 0.00 H +ATOM 62 HH22 ARG A 4 4.559 13.607 -6.714 1.00 0.00 H +ATOM 63 C ARG A 4 11.022 10.720 -2.461 1.00 0.00 C +ATOM 64 O ARG A 4 11.773 10.923 -1.510 1.00 0.00 O +ATOM 65 OXT ARG A 4 10.816 11.415 -3.527 1.00 0.00 O +TER 66 ARG A 4 +END diff --git a/4AA-large/train/GIAP-traj-arrays.npz b/4AA-large/train/GIAP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e289b265b834643001bd3d4de7e4a2e42981d362 --- /dev/null +++ b/4AA-large/train/GIAP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c547ffe2313fcda25f759f08bffecd9b7cb8deea5dc9b8fc20c14cf34dc67906 +size 89102984 diff --git a/4AA-large/train/GIAP-traj-state0.pdb b/4AA-large/train/GIAP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2ed9c8a688b450bf66ef9a88958b590c582ebd12 --- /dev/null +++ b/4AA-large/train/GIAP-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.576 1.438 0.935 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.561 1.432 -0.922 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ILE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ILE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ILE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ILE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ILE A 2 8.151 3.069 -1.245 1.00 0.00 C +ATOM 15 HB ILE A 2 7.776 2.045 -1.246 1.00 0.00 H +ATOM 16 CG2 ILE A 2 7.652 3.794 -2.490 1.00 0.00 C +ATOM 17 HG21 ILE A 2 8.027 4.817 -2.491 1.00 0.00 H +ATOM 18 HG22 ILE A 2 8.009 3.276 -3.381 1.00 0.00 H +ATOM 19 HG23 ILE A 2 6.562 3.807 -2.491 1.00 0.00 H +ATOM 20 CG1 ILE A 2 9.676 3.050 -1.245 1.00 0.00 C +ATOM 21 HG12 ILE A 2 10.053 4.073 -1.245 1.00 0.00 H +ATOM 22 HG13 ILE A 2 10.034 2.532 -0.355 1.00 0.00 H +ATOM 23 CD1 ILE A 2 10.176 2.325 -2.490 1.00 0.00 C +ATOM 24 HD11 ILE A 2 9.819 2.843 -3.381 1.00 0.00 H +ATOM 25 HD12 ILE A 2 11.266 2.311 -2.491 1.00 0.00 H +ATOM 26 HD13 ILE A 2 9.800 1.302 -2.491 1.00 0.00 H +ATOM 27 C ILE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O ILE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N ALA A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H ALA A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA ALA A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA ALA A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB ALA A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 34 HB1 ALA A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 35 HB2 ALA A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 36 HB3 ALA A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 37 C ALA A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 38 O ALA A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 39 N PRO A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 40 CD PRO A 4 11.813 8.890 0.000 1.00 0.00 C +ATOM 41 HD2 PRO A 4 11.509 9.148 1.014 1.00 0.00 H +ATOM 42 HD3 PRO A 4 10.937 8.875 -0.649 1.00 0.00 H +ATOM 43 CG PRO A 4 12.896 9.786 -0.522 1.00 0.00 C +ATOM 44 HG2 PRO A 4 12.864 10.733 0.016 1.00 0.00 H +ATOM 45 HG3 PRO A 4 12.748 9.969 -1.586 1.00 0.00 H +ATOM 46 CB PRO A 4 14.195 9.056 -0.276 1.00 0.00 C +ATOM 47 HB2 PRO A 4 14.697 9.497 0.586 1.00 0.00 H +ATOM 48 HB3 PRO A 4 14.832 9.151 -1.155 1.00 0.00 H +ATOM 49 CA PRO A 4 13.891 7.556 0.000 1.00 0.00 C +ATOM 50 HA PRO A 4 14.283 7.056 -0.886 1.00 0.00 H +ATOM 51 C PRO A 4 14.430 6.872 1.248 1.00 0.00 C +ATOM 52 O PRO A 4 13.661 6.367 2.064 1.00 0.00 O +ATOM 53 OXT PRO A 4 15.716 6.945 1.228 1.00 0.00 O +TER 54 PRO A 4 +END diff --git a/4AA-large/train/GICK-traj-arrays.npz b/4AA-large/train/GICK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..903ccea07e33c5aa6b9aa264b109a90c4d96068a --- /dev/null +++ b/4AA-large/train/GICK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:41d5f9132a85dc19488ba25bae1ae90696ee04002f61171a46f895e76f7d66f2 +size 104096061 diff --git a/4AA-large/train/GICK-traj-state0.pdb b/4AA-large/train/GICK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ebb829e1afb69d8ed3a33b6011beae6599940c28 --- /dev/null +++ b/4AA-large/train/GICK-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.554 1.442 -0.917 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.434 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ILE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ILE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ILE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ILE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ILE A 2 8.151 3.069 -1.245 1.00 0.00 C +ATOM 15 HB ILE A 2 7.776 2.045 -1.246 1.00 0.00 H +ATOM 16 CG2 ILE A 2 7.652 3.794 -2.490 1.00 0.00 C +ATOM 17 HG21 ILE A 2 8.027 4.817 -2.491 1.00 0.00 H +ATOM 18 HG22 ILE A 2 8.009 3.276 -3.381 1.00 0.00 H +ATOM 19 HG23 ILE A 2 6.562 3.807 -2.491 1.00 0.00 H +ATOM 20 CG1 ILE A 2 9.676 3.050 -1.245 1.00 0.00 C +ATOM 21 HG12 ILE A 2 10.053 4.073 -1.245 1.00 0.00 H +ATOM 22 HG13 ILE A 2 10.034 2.532 -0.355 1.00 0.00 H +ATOM 23 CD1 ILE A 2 10.176 2.325 -2.490 1.00 0.00 C +ATOM 24 HD11 ILE A 2 9.819 2.843 -3.381 1.00 0.00 H +ATOM 25 HD12 ILE A 2 11.266 2.311 -2.491 1.00 0.00 H +ATOM 26 HD13 ILE A 2 9.800 1.302 -2.491 1.00 0.00 H +ATOM 27 C ILE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O ILE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N CYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H CYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA CYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA CYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB CYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 34 HB2 CYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 35 HB3 CYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 36 SG CYS A 3 10.577 9.062 1.366 1.00 0.00 S +ATOM 37 HG CYS A 3 9.997 9.387 2.518 1.00 0.00 H +ATOM 38 C CYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 39 O CYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 40 N LYS A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 41 H LYS A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 42 CA LYS A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 43 HA LYS A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 44 CB LYS A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 45 HB2 LYS A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 46 HB3 LYS A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 47 CG LYS A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 48 HG2 LYS A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 49 HG3 LYS A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 50 CD LYS A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 51 HD2 LYS A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 52 HD3 LYS A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 53 CE LYS A 4 18.019 6.126 -2.389 1.00 0.00 C +ATOM 54 HE2 LYS A 4 18.381 7.155 -2.380 1.00 0.00 H +ATOM 55 HE3 LYS A 4 18.362 5.613 -1.491 1.00 0.00 H +ATOM 56 NZ LYS A 4 18.540 5.434 -3.577 1.00 0.00 N +ATOM 57 HZ1 LYS A 4 18.222 5.910 -4.410 1.00 0.00 H +ATOM 58 HZ2 LYS A 4 19.549 5.436 -3.552 1.00 0.00 H +ATOM 59 HZ3 LYS A 4 18.205 4.481 -3.585 1.00 0.00 H +ATOM 60 C LYS A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 61 O LYS A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 62 OXT LYS A 4 15.741 8.907 0.057 1.00 0.00 O +TER 63 LYS A 4 +END diff --git a/4AA-large/train/GIIT-traj-arrays.npz b/4AA-large/train/GIIT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..53eee18336a2bb921e5b02dde7d2e1a285753286 --- /dev/null +++ b/4AA-large/train/GIIT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ccce77bf7893fa6a73d448251ef4a6d79c063334165292a980c493d626887ecb +size 104057795 diff --git a/4AA-large/train/GIIT-traj-state0.pdb b/4AA-large/train/GIIT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b7f3194e08b799fd4e8ce16f181551a4069936f --- /dev/null +++ b/4AA-large/train/GIIT-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.576 1.437 -0.935 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.558 1.438 0.920 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ILE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ILE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ILE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ILE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ILE A 2 8.151 3.069 -1.245 1.00 0.00 C +ATOM 15 HB ILE A 2 7.776 2.045 -1.246 1.00 0.00 H +ATOM 16 CG2 ILE A 2 7.652 3.794 -2.490 1.00 0.00 C +ATOM 17 HG21 ILE A 2 8.027 4.817 -2.491 1.00 0.00 H +ATOM 18 HG22 ILE A 2 8.009 3.276 -3.381 1.00 0.00 H +ATOM 19 HG23 ILE A 2 6.562 3.807 -2.491 1.00 0.00 H +ATOM 20 CG1 ILE A 2 9.676 3.050 -1.245 1.00 0.00 C +ATOM 21 HG12 ILE A 2 10.053 4.073 -1.245 1.00 0.00 H +ATOM 22 HG13 ILE A 2 10.034 2.532 -0.355 1.00 0.00 H +ATOM 23 CD1 ILE A 2 10.176 2.325 -2.490 1.00 0.00 C +ATOM 24 HD11 ILE A 2 9.819 2.843 -3.381 1.00 0.00 H +ATOM 25 HD12 ILE A 2 11.266 2.311 -2.491 1.00 0.00 H +ATOM 26 HD13 ILE A 2 9.800 1.302 -2.491 1.00 0.00 H +ATOM 27 C ILE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O ILE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N ILE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H ILE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA ILE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA ILE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB ILE A 3 9.799 7.388 1.245 1.00 0.00 C +ATOM 34 HB ILE A 3 8.719 7.533 1.246 1.00 0.00 H +ATOM 35 CG2 ILE A 3 10.207 6.608 2.490 1.00 0.00 C +ATOM 36 HG21 ILE A 3 11.288 6.463 2.491 1.00 0.00 H +ATOM 37 HG22 ILE A 3 9.916 7.165 3.381 1.00 0.00 H +ATOM 38 HG23 ILE A 3 9.711 5.638 2.491 1.00 0.00 H +ATOM 39 CG1 ILE A 3 10.494 8.746 1.245 1.00 0.00 C +ATOM 40 HG12 ILE A 3 11.574 8.602 1.245 1.00 0.00 H +ATOM 41 HG13 ILE A 3 10.202 9.304 0.355 1.00 0.00 H +ATOM 42 CD1 ILE A 3 10.085 9.526 2.490 1.00 0.00 C +ATOM 43 HD11 ILE A 3 10.377 8.969 3.381 1.00 0.00 H +ATOM 44 HD12 ILE A 3 10.582 10.496 2.491 1.00 0.00 H +ATOM 45 HD13 ILE A 3 9.005 9.671 2.491 1.00 0.00 H +ATOM 46 C ILE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 47 O ILE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 48 N THR A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 49 H THR A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 50 CA THR A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 51 HA THR A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 52 CB THR A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 53 HB THR A 4 15.519 6.840 -1.206 1.00 0.00 H +ATOM 54 CG2 THR A 4 13.924 5.400 -1.244 1.00 0.00 C +ATOM 55 HG21 THR A 4 12.835 5.397 -1.271 1.00 0.00 H +ATOM 56 HG22 THR A 4 14.310 4.886 -2.125 1.00 0.00 H +ATOM 57 HG23 THR A 4 14.266 4.886 -0.346 1.00 0.00 H +ATOM 58 OG1 THR A 4 13.980 7.511 -2.411 1.00 0.00 O +ATOM 59 HG1 THR A 4 14.321 7.059 -3.187 1.00 0.00 H +ATOM 60 C THR A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 61 O THR A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 62 OXT THR A 4 15.743 8.897 0.029 1.00 0.00 O +TER 63 THR A 4 +END diff --git a/4AA-large/train/GIQL-traj-arrays.npz b/4AA-large/train/GIQL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..612a93abbea82d0b8a8b0f39f59aa8ac6e39530f --- /dev/null +++ b/4AA-large/train/GIQL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bae07802f4c92026eb0a0506b08cdf8c0c99ddc01ac9a5a8a58c34237d3ea5ea +size 109011292 diff --git a/4AA-large/train/GIQL-traj-state0.pdb b/4AA-large/train/GIQL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..884facbdbed276200dded35ee62915013b6ef34b --- /dev/null +++ b/4AA-large/train/GIQL-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.574 1.437 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.564 1.430 -0.924 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ILE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ILE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ILE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ILE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ILE A 2 8.151 3.069 -1.245 1.00 0.00 C +ATOM 15 HB ILE A 2 7.776 2.045 -1.246 1.00 0.00 H +ATOM 16 CG2 ILE A 2 7.652 3.794 -2.490 1.00 0.00 C +ATOM 17 HG21 ILE A 2 8.027 4.817 -2.491 1.00 0.00 H +ATOM 18 HG22 ILE A 2 8.009 3.276 -3.381 1.00 0.00 H +ATOM 19 HG23 ILE A 2 6.562 3.807 -2.491 1.00 0.00 H +ATOM 20 CG1 ILE A 2 9.676 3.050 -1.245 1.00 0.00 C +ATOM 21 HG12 ILE A 2 10.053 4.073 -1.245 1.00 0.00 H +ATOM 22 HG13 ILE A 2 10.034 2.532 -0.355 1.00 0.00 H +ATOM 23 CD1 ILE A 2 10.176 2.325 -2.490 1.00 0.00 C +ATOM 24 HD11 ILE A 2 9.819 2.843 -3.381 1.00 0.00 H +ATOM 25 HD12 ILE A 2 11.266 2.311 -2.491 1.00 0.00 H +ATOM 26 HD13 ILE A 2 9.800 1.302 -2.491 1.00 0.00 H +ATOM 27 C ILE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O ILE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N GLN A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H GLN A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA GLN A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA GLN A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB GLN A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 34 HB2 GLN A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 35 HB3 GLN A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 36 CG GLN A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 37 HG2 GLN A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 38 HG3 GLN A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 39 CD GLN A 3 10.181 9.612 2.410 1.00 0.00 C +ATOM 40 OE1 GLN A 3 9.408 9.181 3.263 1.00 0.00 O +ATOM 41 NE2 GLN A 3 10.748 10.818 2.488 1.00 0.00 N +ATOM 42 HE21 GLN A 3 10.545 11.418 3.275 1.00 0.00 H +ATOM 43 HE22 GLN A 3 11.377 11.125 1.760 1.00 0.00 H +ATOM 44 C GLN A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 45 O GLN A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 46 N LEU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 47 H LEU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 48 CA LEU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 49 HA LEU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 50 CB LEU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 51 HB2 LEU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 52 HB3 LEU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 53 CG LEU A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 54 HG LEU A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 55 CD1 LEU A 4 16.433 6.124 0.063 1.00 0.00 C +ATOM 56 HD11 LEU A 4 16.072 5.095 0.055 1.00 0.00 H +ATOM 57 HD12 LEU A 4 17.523 6.126 0.090 1.00 0.00 H +ATOM 58 HD13 LEU A 4 16.047 6.636 0.944 1.00 0.00 H +ATOM 59 CD2 LEU A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 60 HD21 LEU A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 61 HD22 LEU A 4 17.584 6.125 -2.400 1.00 0.00 H +ATOM 62 HD23 LEU A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 63 C LEU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 64 O LEU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 65 OXT LEU A 4 15.742 8.919 0.038 1.00 0.00 O +TER 66 LEU A 4 +END diff --git a/4AA-large/train/GKAH-traj-arrays.npz b/4AA-large/train/GKAH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0d04c4919cca1da2d2913ed3572fae3ea8a7c73a --- /dev/null +++ b/4AA-large/train/GKAH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7b749c91c252ff56039b6285b4aa1f547ad1187cf6cba9be47798ac84829c5cf +size 99130129 diff --git a/4AA-large/train/GKAH-traj-state0.pdb b/4AA-large/train/GKAH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3ddb9b7bdb480aa07200a819fa0c1293a7c50378 --- /dev/null +++ b/4AA-large/train/GKAH-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.568 1.440 -0.928 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.570 1.439 0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LYS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LYS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LYS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LYS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LYS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LYS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LYS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LYS A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 LYS A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 LYS A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD LYS A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 LYS A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 LYS A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 CE LYS A 2 11.781 2.364 -2.389 1.00 0.00 C +ATOM 24 HE2 LYS A 2 12.143 3.392 -2.380 1.00 0.00 H +ATOM 25 HE3 LYS A 2 12.124 1.851 -1.491 1.00 0.00 H +ATOM 26 NZ LYS A 2 12.302 1.672 -3.577 1.00 0.00 N +ATOM 27 HZ1 LYS A 2 11.985 2.147 -4.410 1.00 0.00 H +ATOM 28 HZ2 LYS A 2 13.312 1.674 -3.552 1.00 0.00 H +ATOM 29 HZ3 LYS A 2 11.968 0.719 -3.585 1.00 0.00 H +ATOM 30 C LYS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 31 O LYS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 32 N ALA A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 33 H ALA A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 34 CA ALA A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 35 HA ALA A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 36 CB ALA A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 37 HB1 ALA A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 38 HB2 ALA A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 39 HB3 ALA A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 40 C ALA A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 41 O ALA A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 42 N HIS A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 43 H HIS A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 44 CA HIS A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 45 HA HIS A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 46 CB HIS A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 47 HB2 HIS A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 48 HB3 HIS A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 49 CG HIS A 4 15.935 6.769 -1.321 1.00 0.00 C +ATOM 50 ND1 HIS A 4 16.582 6.148 -2.383 1.00 0.00 N +ATOM 51 CE1 HIS A 4 17.883 6.247 -2.183 1.00 0.00 C +ATOM 52 HE1 HIS A 4 18.580 5.822 -2.905 1.00 0.00 H +ATOM 53 NE2 HIS A 4 18.094 6.892 -1.062 1.00 0.00 N +ATOM 54 HE2 HIS A 4 19.004 7.103 -0.677 1.00 0.00 H +ATOM 55 CD2 HIS A 4 16.907 7.235 -0.492 1.00 0.00 C +ATOM 56 HD2 HIS A 4 16.893 7.780 0.451 1.00 0.00 H +ATOM 57 C HIS A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 58 O HIS A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 59 OXT HIS A 4 15.737 8.915 0.085 1.00 0.00 O +TER 60 HIS A 4 +END diff --git a/4AA-large/train/GKDI-traj-arrays.npz b/4AA-large/train/GKDI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5b4dd33d583f1542d62a3c05535bd42cc4d1af8d --- /dev/null +++ b/4AA-large/train/GKDI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f72d73d39c4a5f06fb4545d86a6e5e68971e000700e1feef3d0de9de93a9bd35 +size 105755169 diff --git a/4AA-large/train/GKDI-traj-state0.pdb b/4AA-large/train/GKDI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..da477aafedbf194a350c73a990c223e7708d61c5 --- /dev/null +++ b/4AA-large/train/GKDI-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.583 1.427 -0.939 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.559 1.439 0.921 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LYS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LYS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LYS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LYS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LYS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LYS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LYS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LYS A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 LYS A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 LYS A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD LYS A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 LYS A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 LYS A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 CE LYS A 2 11.781 2.364 -2.389 1.00 0.00 C +ATOM 24 HE2 LYS A 2 12.143 3.392 -2.380 1.00 0.00 H +ATOM 25 HE3 LYS A 2 12.124 1.851 -1.491 1.00 0.00 H +ATOM 26 NZ LYS A 2 12.302 1.672 -3.577 1.00 0.00 N +ATOM 27 HZ1 LYS A 2 11.985 2.147 -4.410 1.00 0.00 H +ATOM 28 HZ2 LYS A 2 13.312 1.674 -3.552 1.00 0.00 H +ATOM 29 HZ3 LYS A 2 11.968 0.719 -3.585 1.00 0.00 H +ATOM 30 C LYS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 31 O LYS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 32 N ASP A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 33 H ASP A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 34 CA ASP A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 35 HA ASP A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 36 CB ASP A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 37 HB2 ASP A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 38 HB3 ASP A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 39 CG ASP A 3 10.539 8.770 1.195 1.00 0.00 C +ATOM 40 OD1 ASP A 3 9.945 9.721 0.620 1.00 0.00 O +ATOM 41 OD2 ASP A 3 11.673 8.837 1.741 1.00 0.00 O +ATOM 42 C ASP A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 43 O ASP A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 44 N ILE A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 45 H ILE A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 46 CA ILE A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 47 HA ILE A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 48 CB ILE A 4 14.389 6.831 -1.245 1.00 0.00 C +ATOM 49 HB ILE A 4 14.013 5.808 -1.246 1.00 0.00 H +ATOM 50 CG2 ILE A 4 13.889 7.556 -2.490 1.00 0.00 C +ATOM 51 HG21 ILE A 4 14.265 8.580 -2.491 1.00 0.00 H +ATOM 52 HG22 ILE A 4 14.246 7.039 -3.381 1.00 0.00 H +ATOM 53 HG23 ILE A 4 12.799 7.570 -2.491 1.00 0.00 H +ATOM 54 CG1 ILE A 4 15.914 6.813 -1.245 1.00 0.00 C +ATOM 55 HG12 ILE A 4 16.290 7.836 -1.245 1.00 0.00 H +ATOM 56 HG13 ILE A 4 16.271 6.294 -0.355 1.00 0.00 H +ATOM 57 CD1 ILE A 4 16.413 6.088 -2.490 1.00 0.00 C +ATOM 58 HD11 ILE A 4 16.056 6.605 -3.381 1.00 0.00 H +ATOM 59 HD12 ILE A 4 17.503 6.074 -2.491 1.00 0.00 H +ATOM 60 HD13 ILE A 4 16.038 5.064 -2.491 1.00 0.00 H +ATOM 61 C ILE A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 62 O ILE A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 63 OXT ILE A 4 15.742 8.913 0.052 1.00 0.00 O +TER 64 ILE A 4 +END diff --git a/4AA-large/train/GKQT-traj-arrays.npz b/4AA-large/train/GKQT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5a11148af5a6ba440e92de0354f2135229e055b9 --- /dev/null +++ b/4AA-large/train/GKQT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f904bf78d2b9e1441d50cf3d7a4bbd091de1b5feb9731e3f2ce72c7034adf7d2 +size 105722109 diff --git a/4AA-large/train/GKQT-traj-state0.pdb b/4AA-large/train/GKQT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3f631323b68290bc32c7a809f972524912b54f6e --- /dev/null +++ b/4AA-large/train/GKQT-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.571 1.438 0.931 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.567 1.434 -0.927 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LYS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LYS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LYS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LYS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LYS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LYS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LYS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LYS A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 LYS A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 LYS A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD LYS A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 LYS A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 LYS A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 CE LYS A 2 11.781 2.364 -2.389 1.00 0.00 C +ATOM 24 HE2 LYS A 2 12.143 3.392 -2.380 1.00 0.00 H +ATOM 25 HE3 LYS A 2 12.124 1.851 -1.491 1.00 0.00 H +ATOM 26 NZ LYS A 2 12.302 1.672 -3.577 1.00 0.00 N +ATOM 27 HZ1 LYS A 2 11.985 2.147 -4.410 1.00 0.00 H +ATOM 28 HZ2 LYS A 2 13.312 1.674 -3.552 1.00 0.00 H +ATOM 29 HZ3 LYS A 2 11.968 0.719 -3.585 1.00 0.00 H +ATOM 30 C LYS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 31 O LYS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 32 N GLN A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 33 H GLN A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 34 CA GLN A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 35 HA GLN A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 36 CB GLN A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 37 HB2 GLN A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 38 HB3 GLN A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 39 CG GLN A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 40 HG2 GLN A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 41 HG3 GLN A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 42 CD GLN A 3 10.181 9.612 2.410 1.00 0.00 C +ATOM 43 OE1 GLN A 3 9.408 9.181 3.263 1.00 0.00 O +ATOM 44 NE2 GLN A 3 10.748 10.818 2.488 1.00 0.00 N +ATOM 45 HE21 GLN A 3 10.545 11.418 3.275 1.00 0.00 H +ATOM 46 HE22 GLN A 3 11.377 11.125 1.760 1.00 0.00 H +ATOM 47 C GLN A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 48 O GLN A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 49 N THR A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 50 H THR A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 51 CA THR A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 52 HA THR A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 53 CB THR A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 54 HB THR A 4 15.519 6.840 -1.206 1.00 0.00 H +ATOM 55 CG2 THR A 4 13.924 5.400 -1.244 1.00 0.00 C +ATOM 56 HG21 THR A 4 12.835 5.397 -1.271 1.00 0.00 H +ATOM 57 HG22 THR A 4 14.310 4.886 -2.125 1.00 0.00 H +ATOM 58 HG23 THR A 4 14.266 4.886 -0.346 1.00 0.00 H +ATOM 59 OG1 THR A 4 13.980 7.511 -2.411 1.00 0.00 O +ATOM 60 HG1 THR A 4 14.321 7.059 -3.187 1.00 0.00 H +ATOM 61 C THR A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 62 O THR A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 63 OXT THR A 4 15.743 8.898 0.019 1.00 0.00 O +TER 64 THR A 4 +END diff --git a/4AA-large/train/GKTD-traj-arrays.npz b/4AA-large/train/GKTD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..212dfd14bc3fc40debe8fb4350e4c0a4e08c15a7 --- /dev/null +++ b/4AA-large/train/GKTD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a7ff32a087f4e97e4e3919cc689c401da8e33e772aeba5fc1ed10178732b9cdd +size 97437265 diff --git a/4AA-large/train/GKTD-traj-state0.pdb b/4AA-large/train/GKTD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..43d08f5e9dcfa1e35ac9a66440b9050914d26746 --- /dev/null +++ b/4AA-large/train/GKTD-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.569 1.442 -0.930 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.571 1.432 0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LYS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LYS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LYS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LYS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LYS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LYS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LYS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LYS A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 LYS A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 LYS A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD LYS A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 LYS A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 LYS A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 CE LYS A 2 11.781 2.364 -2.389 1.00 0.00 C +ATOM 24 HE2 LYS A 2 12.143 3.392 -2.380 1.00 0.00 H +ATOM 25 HE3 LYS A 2 12.124 1.851 -1.491 1.00 0.00 H +ATOM 26 NZ LYS A 2 12.302 1.672 -3.577 1.00 0.00 N +ATOM 27 HZ1 LYS A 2 11.985 2.147 -4.410 1.00 0.00 H +ATOM 28 HZ2 LYS A 2 13.312 1.674 -3.552 1.00 0.00 H +ATOM 29 HZ3 LYS A 2 11.968 0.719 -3.585 1.00 0.00 H +ATOM 30 C LYS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 31 O LYS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 32 N THR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 33 H THR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 34 CA THR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 35 HA THR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 36 CB THR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 37 HB THR A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 38 CG2 THR A 3 8.316 7.645 1.244 1.00 0.00 C +ATOM 39 HG21 THR A 3 7.805 6.683 1.271 1.00 0.00 H +ATOM 40 HG22 THR A 3 8.041 8.226 2.125 1.00 0.00 H +ATOM 41 HG23 THR A 3 8.021 8.187 0.346 1.00 0.00 H +ATOM 42 OG1 THR A 3 10.210 6.710 2.411 1.00 0.00 O +ATOM 43 HG1 THR A 3 9.969 7.222 3.187 1.00 0.00 H +ATOM 44 C THR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 45 O THR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 46 N ASP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 47 H ASP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 48 CA ASP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 49 HA ASP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 50 CB ASP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 51 HB2 ASP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 52 HB3 ASP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 53 CG ASP A 4 15.956 6.841 -1.195 1.00 0.00 C +ATOM 54 OD1 ASP A 4 16.520 5.872 -0.620 1.00 0.00 O +ATOM 55 OD2 ASP A 4 16.544 7.813 -1.741 1.00 0.00 O +ATOM 56 C ASP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 57 O ASP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 58 OXT ASP A 4 15.739 8.913 0.098 1.00 0.00 O +TER 59 ASP A 4 +END diff --git a/4AA-large/train/GKYW-traj-arrays.npz b/4AA-large/train/GKYW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8c9b77f92344eca1afbb2acdca2e38eefb1eb2b3 --- /dev/null +++ b/4AA-large/train/GKYW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d3832a6c0b4771eafdca071e27c055bac598d6c54e2ac0703a3c615be6d4e742 +size 128960680 diff --git a/4AA-large/train/GKYW-traj-state0.pdb b/4AA-large/train/GKYW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d53c7622c045ac34da9bcba15659043b94bf7f9c --- /dev/null +++ b/4AA-large/train/GKYW-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.568 1.434 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.438 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LYS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LYS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LYS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LYS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LYS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LYS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LYS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LYS A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 LYS A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 LYS A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD LYS A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 LYS A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 LYS A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 CE LYS A 2 11.781 2.364 -2.389 1.00 0.00 C +ATOM 24 HE2 LYS A 2 12.143 3.392 -2.380 1.00 0.00 H +ATOM 25 HE3 LYS A 2 12.124 1.851 -1.491 1.00 0.00 H +ATOM 26 NZ LYS A 2 12.302 1.672 -3.577 1.00 0.00 N +ATOM 27 HZ1 LYS A 2 11.985 2.147 -4.410 1.00 0.00 H +ATOM 28 HZ2 LYS A 2 13.312 1.674 -3.552 1.00 0.00 H +ATOM 29 HZ3 LYS A 2 11.968 0.719 -3.585 1.00 0.00 H +ATOM 30 C LYS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 31 O LYS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 32 N TYR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 33 H TYR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 34 CA TYR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 35 HA TYR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 36 CB TYR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 37 HB2 TYR A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 38 HB3 TYR A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 39 CG TYR A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 40 CD1 TYR A 3 10.335 9.680 2.227 1.00 0.00 C +ATOM 41 HD1 TYR A 3 9.672 9.438 3.058 1.00 0.00 H +ATOM 42 CE1 TYR A 3 10.990 10.917 2.193 1.00 0.00 C +ATOM 43 HE1 TYR A 3 10.837 11.637 2.997 1.00 0.00 H +ATOM 44 CZ TYR A 3 11.841 11.229 1.126 1.00 0.00 C +ATOM 45 OH TYR A 3 12.478 12.430 1.092 1.00 0.00 O +ATOM 46 HH TYR A 3 12.272 12.985 1.848 1.00 0.00 H +ATOM 47 CE2 TYR A 3 12.038 10.303 0.094 1.00 0.00 C +ATOM 48 HE2 TYR A 3 12.700 10.546 -0.737 1.00 0.00 H +ATOM 49 CD2 TYR A 3 11.382 9.067 0.128 1.00 0.00 C +ATOM 50 HD2 TYR A 3 11.535 8.346 -0.676 1.00 0.00 H +ATOM 51 C TYR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 52 O TYR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 53 N TRP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 54 H TRP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 55 CA TRP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 56 HA TRP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 57 CB TRP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 58 HB2 TRP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 59 HB3 TRP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 60 CG TRP A 4 15.935 6.769 -1.321 1.00 0.00 C +ATOM 61 CD1 TRP A 4 16.660 6.198 -2.293 1.00 0.00 C +ATOM 62 HD1 TRP A 4 16.161 5.718 -3.135 1.00 0.00 H +ATOM 63 NE1 TRP A 4 18.036 6.380 -1.950 1.00 0.00 N +ATOM 64 HE1 TRP A 4 18.824 6.057 -2.493 1.00 0.00 H +ATOM 65 CE2 TRP A 4 18.111 7.033 -0.817 1.00 0.00 C +ATOM 66 CZ2 TRP A 4 19.261 7.422 -0.120 1.00 0.00 C +ATOM 67 HZ2 TRP A 4 20.247 7.180 -0.517 1.00 0.00 H +ATOM 68 CH2 TRP A 4 19.050 8.111 1.069 1.00 0.00 C +ATOM 69 HH2 TRP A 4 19.900 8.444 1.664 1.00 0.00 H +ATOM 70 CZ3 TRP A 4 17.800 8.378 1.505 1.00 0.00 C +ATOM 71 HZ3 TRP A 4 17.653 8.919 2.440 1.00 0.00 H +ATOM 72 CE3 TRP A 4 16.656 7.976 0.786 1.00 0.00 C +ATOM 73 HE3 TRP A 4 15.662 8.209 1.168 1.00 0.00 H +ATOM 74 CD2 TRP A 4 16.869 7.282 -0.412 1.00 0.00 C +ATOM 75 C TRP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 76 O TRP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 77 OXT TRP A 4 15.733 8.921 -0.009 1.00 0.00 O +TER 78 TRP A 4 +END diff --git a/4AA-large/train/GLCR-traj-arrays.npz b/4AA-large/train/GLCR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e0210a3375ef28c443ba75c5b2aa79edc92ca54f --- /dev/null +++ b/4AA-large/train/GLCR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d72950d6ea09db9f9b493f0d0306708e831f1424e8cb58855156de5a995b81f3 +size 107432660 diff --git a/4AA-large/train/GLCR-traj-state0.pdb b/4AA-large/train/GLCR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f76c538bd1d96d6176a6dc5e5ef068328ee39a01 --- /dev/null +++ b/4AA-large/train/GLCR-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.575 1.438 0.935 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.569 1.430 -0.928 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LEU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LEU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LEU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LEU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LEU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LEU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LEU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LEU A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG LEU A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 CD1 LEU A 2 10.196 2.361 0.063 1.00 0.00 C +ATOM 20 HD11 LEU A 2 9.835 1.333 0.055 1.00 0.00 H +ATOM 21 HD12 LEU A 2 11.285 2.363 0.090 1.00 0.00 H +ATOM 22 HD13 LEU A 2 9.810 2.874 0.944 1.00 0.00 H +ATOM 23 CD2 LEU A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 24 HD21 LEU A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 25 HD22 LEU A 2 11.347 2.363 -2.400 1.00 0.00 H +ATOM 26 HD23 LEU A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 27 C LEU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O LEU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N CYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H CYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA CYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA CYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB CYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 34 HB2 CYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 35 HB3 CYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 36 SG CYS A 3 10.577 9.062 1.366 1.00 0.00 S +ATOM 37 HG CYS A 3 9.997 9.387 2.518 1.00 0.00 H +ATOM 38 C CYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 39 O CYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 40 N ARG A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 41 H ARG A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 42 CA ARG A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 43 HA ARG A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 44 CB ARG A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 45 HB2 ARG A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 46 HB3 ARG A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 47 CG ARG A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 48 HG2 ARG A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 49 HG3 ARG A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 50 CD ARG A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 51 HD2 ARG A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 52 HD3 ARG A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 53 NE ARG A 4 17.974 6.107 -2.425 1.00 0.00 N +ATOM 54 HE ARG A 4 18.460 6.545 -1.655 1.00 0.00 H +ATOM 55 CZ ARG A 4 18.694 5.541 -3.389 1.00 0.00 C +ATOM 56 NH1 ARG A 4 18.126 4.944 -4.434 1.00 0.00 N +ATOM 57 HH11 ARG A 4 17.120 4.914 -4.509 1.00 0.00 H +ATOM 58 HH12 ARG A 4 18.705 4.525 -5.148 1.00 0.00 H +ATOM 59 NH2 ARG A 4 20.019 5.584 -3.287 1.00 0.00 N +ATOM 60 HH21 ARG A 4 20.447 6.037 -2.492 1.00 0.00 H +ATOM 61 HH22 ARG A 4 20.592 5.162 -4.004 1.00 0.00 H +ATOM 62 C ARG A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 63 O ARG A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 64 OXT ARG A 4 15.741 8.907 0.058 1.00 0.00 O +TER 65 ARG A 4 +END diff --git a/4AA-large/train/GLIE-traj-arrays.npz b/4AA-large/train/GLIE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b18a2d7cccd0f1bfc8f69dfa9c2082d7e2b4ec58 --- /dev/null +++ b/4AA-large/train/GLIE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:87e39874d5dc5fd385bdcb45bd0f141beed9e9ce771ed416421b9bcb4f5b04de +size 105741909 diff --git a/4AA-large/train/GLIE-traj-state0.pdb b/4AA-large/train/GLIE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2ea369ba5c5866910ed41c515ac1b6c22dd876fa --- /dev/null +++ b/4AA-large/train/GLIE-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.575 1.434 0.934 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.569 1.435 -0.929 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LEU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LEU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LEU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LEU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LEU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LEU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LEU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LEU A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG LEU A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 CD1 LEU A 2 10.196 2.361 0.063 1.00 0.00 C +ATOM 20 HD11 LEU A 2 9.835 1.333 0.055 1.00 0.00 H +ATOM 21 HD12 LEU A 2 11.285 2.363 0.090 1.00 0.00 H +ATOM 22 HD13 LEU A 2 9.810 2.874 0.944 1.00 0.00 H +ATOM 23 CD2 LEU A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 24 HD21 LEU A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 25 HD22 LEU A 2 11.347 2.363 -2.400 1.00 0.00 H +ATOM 26 HD23 LEU A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 27 C LEU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O LEU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N ILE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H ILE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA ILE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA ILE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB ILE A 3 9.799 7.388 1.245 1.00 0.00 C +ATOM 34 HB ILE A 3 8.719 7.533 1.246 1.00 0.00 H +ATOM 35 CG2 ILE A 3 10.207 6.608 2.490 1.00 0.00 C +ATOM 36 HG21 ILE A 3 11.288 6.463 2.491 1.00 0.00 H +ATOM 37 HG22 ILE A 3 9.916 7.165 3.381 1.00 0.00 H +ATOM 38 HG23 ILE A 3 9.711 5.638 2.491 1.00 0.00 H +ATOM 39 CG1 ILE A 3 10.494 8.746 1.245 1.00 0.00 C +ATOM 40 HG12 ILE A 3 11.574 8.602 1.245 1.00 0.00 H +ATOM 41 HG13 ILE A 3 10.202 9.304 0.355 1.00 0.00 H +ATOM 42 CD1 ILE A 3 10.085 9.526 2.490 1.00 0.00 C +ATOM 43 HD11 ILE A 3 10.377 8.969 3.381 1.00 0.00 H +ATOM 44 HD12 ILE A 3 10.582 10.496 2.491 1.00 0.00 H +ATOM 45 HD13 ILE A 3 9.005 9.671 2.491 1.00 0.00 H +ATOM 46 C ILE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 47 O ILE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 48 N GLU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 49 H GLU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 50 CA GLU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 51 HA GLU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 52 CB GLU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 53 HB2 GLU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 54 HB3 GLU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 55 CG GLU A 4 15.939 6.841 -1.195 1.00 0.00 C +ATOM 56 HG2 GLU A 4 16.301 7.870 -1.186 1.00 0.00 H +ATOM 57 HG3 GLU A 4 16.282 6.328 -0.296 1.00 0.00 H +ATOM 58 CD GLU A 4 16.480 6.122 -2.429 1.00 0.00 C +ATOM 59 OE1 GLU A 4 16.696 6.822 -3.454 1.00 0.00 O +ATOM 60 OE2 GLU A 4 16.672 4.881 -2.334 1.00 0.00 O +ATOM 61 C GLU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 62 O GLU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 63 OXT GLU A 4 15.741 8.909 0.058 1.00 0.00 O +TER 64 GLU A 4 +END diff --git a/4AA-large/train/GLKR-traj-arrays.npz b/4AA-large/train/GLKR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..351ae07aac50eaa618cd98eed275249ee412a04c --- /dev/null +++ b/4AA-large/train/GLKR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d63274bfe1c6cf64ca4e0aa73bef7a38ea7a0756cab420172cbe4ba4b18255fc +size 125712230 diff --git a/4AA-large/train/GLKR-traj-state0.pdb b/4AA-large/train/GLKR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..55ebd9ff8ec93cd01b2f54a212f31103e606cf86 --- /dev/null +++ b/4AA-large/train/GLKR-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.574 1.434 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.567 1.435 -0.927 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LEU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LEU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LEU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LEU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LEU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LEU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LEU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LEU A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG LEU A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 CD1 LEU A 2 10.196 2.361 0.063 1.00 0.00 C +ATOM 20 HD11 LEU A 2 9.835 1.333 0.055 1.00 0.00 H +ATOM 21 HD12 LEU A 2 11.285 2.363 0.090 1.00 0.00 H +ATOM 22 HD13 LEU A 2 9.810 2.874 0.944 1.00 0.00 H +ATOM 23 CD2 LEU A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 24 HD21 LEU A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 25 HD22 LEU A 2 11.347 2.363 -2.400 1.00 0.00 H +ATOM 26 HD23 LEU A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 27 C LEU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O LEU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N LYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H LYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA LYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA LYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB LYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 34 HB2 LYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 35 HB3 LYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 36 CG LYS A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 37 HG2 LYS A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 38 HG3 LYS A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 39 CD LYS A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 40 HD2 LYS A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 41 HD3 LYS A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 42 CE LYS A 3 10.869 10.928 2.389 1.00 0.00 C +ATOM 43 HE2 LYS A 3 11.947 10.769 2.380 1.00 0.00 H +ATOM 44 HE3 LYS A 3 10.575 11.471 1.491 1.00 0.00 H +ATOM 45 NZ LYS A 3 10.499 11.712 3.577 1.00 0.00 N +ATOM 46 HZ1 LYS A 3 10.772 11.209 4.410 1.00 0.00 H +ATOM 47 HZ2 LYS A 3 10.972 12.604 3.552 1.00 0.00 H +ATOM 48 HZ3 LYS A 3 9.500 11.860 3.585 1.00 0.00 H +ATOM 49 C LYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 50 O LYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 51 N ARG A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 52 H ARG A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 53 CA ARG A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 54 HA ARG A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 55 CB ARG A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 56 HB2 ARG A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 57 HB3 ARG A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 58 CG ARG A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 59 HG2 ARG A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 60 HG3 ARG A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 61 CD ARG A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 62 HD2 ARG A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 63 HD3 ARG A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 64 NE ARG A 4 17.974 6.107 -2.425 1.00 0.00 N +ATOM 65 HE ARG A 4 18.460 6.545 -1.655 1.00 0.00 H +ATOM 66 CZ ARG A 4 18.694 5.541 -3.389 1.00 0.00 C +ATOM 67 NH1 ARG A 4 18.126 4.944 -4.434 1.00 0.00 N +ATOM 68 HH11 ARG A 4 17.120 4.914 -4.509 1.00 0.00 H +ATOM 69 HH12 ARG A 4 18.705 4.525 -5.148 1.00 0.00 H +ATOM 70 NH2 ARG A 4 20.019 5.584 -3.287 1.00 0.00 N +ATOM 71 HH21 ARG A 4 20.447 6.037 -2.492 1.00 0.00 H +ATOM 72 HH22 ARG A 4 20.592 5.162 -4.004 1.00 0.00 H +ATOM 73 C ARG A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 74 O ARG A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 75 OXT ARG A 4 15.741 8.908 0.043 1.00 0.00 O +TER 76 ARG A 4 +END diff --git a/4AA-large/train/GLLN-traj-arrays.npz b/4AA-large/train/GLLN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..18d0ff4fd41e8447d6cb8ff93f6daa69e3d7534e --- /dev/null +++ b/4AA-large/train/GLLN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:126972fc288a5675f65b7dc9c9692ca345fb31140910843ed3ac46031dd6374a +size 104063549 diff --git a/4AA-large/train/GLLN-traj-state0.pdb b/4AA-large/train/GLLN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fc5ce5e9c5dc4a84512a3530ab19cc092882e9f3 --- /dev/null +++ b/4AA-large/train/GLLN-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.569 1.431 -0.928 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.571 1.444 0.932 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LEU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LEU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LEU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LEU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LEU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LEU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LEU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LEU A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG LEU A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 CD1 LEU A 2 10.196 2.361 0.063 1.00 0.00 C +ATOM 20 HD11 LEU A 2 9.835 1.333 0.055 1.00 0.00 H +ATOM 21 HD12 LEU A 2 11.285 2.363 0.090 1.00 0.00 H +ATOM 22 HD13 LEU A 2 9.810 2.874 0.944 1.00 0.00 H +ATOM 23 CD2 LEU A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 24 HD21 LEU A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 25 HD22 LEU A 2 11.347 2.363 -2.400 1.00 0.00 H +ATOM 26 HD23 LEU A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 27 C LEU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O LEU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N LEU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H LEU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA LEU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA LEU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB LEU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 34 HB2 LEU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 35 HB3 LEU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 36 CG LEU A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 37 HG LEU A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 38 CD1 LEU A 3 10.127 9.527 -0.063 1.00 0.00 C +ATOM 39 HD11 LEU A 3 9.048 9.687 -0.055 1.00 0.00 H +ATOM 40 HD12 LEU A 3 10.636 10.490 -0.090 1.00 0.00 H +ATOM 41 HD13 LEU A 3 10.400 8.946 -0.944 1.00 0.00 H +ATOM 42 CD2 LEU A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 43 HD21 LEU A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 44 HD22 LEU A 3 10.665 10.544 2.400 1.00 0.00 H +ATOM 45 HD23 LEU A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 46 C LEU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 47 O LEU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 48 N ASN A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 49 H ASN A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 50 CA ASN A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 51 HA ASN A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 52 CB ASN A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 53 HB2 ASN A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 54 HB3 ASN A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 55 CG ASN A 4 15.951 6.820 -1.232 1.00 0.00 C +ATOM 56 OD1 ASN A 4 16.582 7.342 -0.315 1.00 0.00 O +ATOM 57 ND2 ASN A 4 16.542 6.216 -2.266 1.00 0.00 N +ATOM 58 HD21 ASN A 4 17.550 6.175 -2.315 1.00 0.00 H +ATOM 59 HD22 ASN A 4 15.978 5.802 -2.994 1.00 0.00 H +ATOM 60 C ASN A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 61 O ASN A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 62 OXT ASN A 4 15.739 8.924 0.061 1.00 0.00 O +TER 63 ASN A 4 +END diff --git a/4AA-large/train/GLMD-traj-arrays.npz b/4AA-large/train/GLMD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..da870357091d3a41a1cff8c72bc64c4ecffe4197 --- /dev/null +++ b/4AA-large/train/GLMD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b9e664e3be13ee08c92c81e4d2e6e5c03b47bd9db038cf523473f93a80bc5738 +size 97376218 diff --git a/4AA-large/train/GLMD-traj-state0.pdb b/4AA-large/train/GLMD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ae451d52443252d8aefe199a753faf6fb03ff397 --- /dev/null +++ b/4AA-large/train/GLMD-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.569 1.435 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.436 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LEU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LEU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LEU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LEU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LEU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LEU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LEU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LEU A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG LEU A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 CD1 LEU A 2 10.196 2.361 0.063 1.00 0.00 C +ATOM 20 HD11 LEU A 2 9.835 1.333 0.055 1.00 0.00 H +ATOM 21 HD12 LEU A 2 11.285 2.363 0.090 1.00 0.00 H +ATOM 22 HD13 LEU A 2 9.810 2.874 0.944 1.00 0.00 H +ATOM 23 CD2 LEU A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 24 HD21 LEU A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 25 HD22 LEU A 2 11.347 2.363 -2.400 1.00 0.00 H +ATOM 26 HD23 LEU A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 27 C LEU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O LEU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N MET A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H MET A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA MET A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA MET A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB MET A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 34 HB2 MET A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 35 HB3 MET A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 36 CG MET A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 37 HG2 MET A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 38 HG3 MET A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 39 SD MET A 3 10.093 9.746 2.652 1.00 0.00 S +ATOM 40 CE MET A 3 11.047 11.216 2.341 1.00 0.00 C +ATOM 41 HE1 MET A 3 10.733 11.661 1.397 1.00 0.00 H +ATOM 42 HE2 MET A 3 10.888 11.930 3.149 1.00 0.00 H +ATOM 43 HE3 MET A 3 12.105 10.959 2.287 1.00 0.00 H +ATOM 44 C MET A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 45 O MET A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 46 N ASP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 47 H ASP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 48 CA ASP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 49 HA ASP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 50 CB ASP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 51 HB2 ASP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 52 HB3 ASP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 53 CG ASP A 4 15.956 6.841 -1.195 1.00 0.00 C +ATOM 54 OD1 ASP A 4 16.520 5.872 -0.620 1.00 0.00 O +ATOM 55 OD2 ASP A 4 16.544 7.813 -1.741 1.00 0.00 O +ATOM 56 C ASP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 57 O ASP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 58 OXT ASP A 4 15.740 8.915 0.079 1.00 0.00 O +TER 59 ASP A 4 +END diff --git a/4AA-large/train/GLVS-traj-arrays.npz b/4AA-large/train/GLVS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4e45dfc45b8bbfdca6b4d2d3c34e96ea3058309c --- /dev/null +++ b/4AA-large/train/GLVS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a361eacf78c227407286b929aa27b5a247f73fa0f99656a0d76f3db9b04d5f20 +size 94074177 diff --git a/4AA-large/train/GLVS-traj-state0.pdb b/4AA-large/train/GLVS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4155bca51d45bbcd32793fdbe84b7d87d808c223 --- /dev/null +++ b/4AA-large/train/GLVS-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.575 1.430 -0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.571 1.435 0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LEU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LEU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LEU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LEU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LEU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LEU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LEU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LEU A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG LEU A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 CD1 LEU A 2 10.196 2.361 0.063 1.00 0.00 C +ATOM 20 HD11 LEU A 2 9.835 1.333 0.055 1.00 0.00 H +ATOM 21 HD12 LEU A 2 11.285 2.363 0.090 1.00 0.00 H +ATOM 22 HD13 LEU A 2 9.810 2.874 0.944 1.00 0.00 H +ATOM 23 CD2 LEU A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 24 HD21 LEU A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 25 HD22 LEU A 2 11.347 2.363 -2.400 1.00 0.00 H +ATOM 26 HD23 LEU A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 27 C LEU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O LEU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N VAL A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H VAL A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA VAL A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA VAL A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB VAL A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 34 HB VAL A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 35 CG1 VAL A 3 10.236 6.663 2.490 1.00 0.00 C +ATOM 36 HG11 VAL A 3 11.314 6.502 2.481 1.00 0.00 H +ATOM 37 HG12 VAL A 3 9.962 7.243 3.371 1.00 0.00 H +ATOM 38 HG13 VAL A 3 9.726 5.700 2.517 1.00 0.00 H +ATOM 39 CG2 VAL A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 40 HG21 VAL A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 41 HG22 VAL A 3 10.265 9.350 2.075 1.00 0.00 H +ATOM 42 HG23 VAL A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 43 C VAL A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 44 O VAL A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 45 N SER A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 46 H SER A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 47 CA SER A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 48 HA SER A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 49 CB SER A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 50 HB2 SER A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 51 HB3 SER A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 52 OG SER A 4 15.859 6.841 -1.197 1.00 0.00 O +ATOM 53 HG SER A 4 16.199 6.389 -1.973 1.00 0.00 H +ATOM 54 C SER A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 55 O SER A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 56 OXT SER A 4 15.741 8.905 0.045 1.00 0.00 O +TER 57 SER A 4 +END diff --git a/4AA-large/train/GLYV-traj-arrays.npz b/4AA-large/train/GLYV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c948da42da7ca1cd32e32bba40de605343af7f3e --- /dev/null +++ b/4AA-large/train/GLYV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad64f9d9b76815f52cb88188dd2f7b9048ccf152aed63ba209b8cbceb021dff2 +size 110654184 diff --git a/4AA-large/train/GLYV-traj-state0.pdb b/4AA-large/train/GLYV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..91733053db1bfbda8efb547fa1eb69ce06af96bd --- /dev/null +++ b/4AA-large/train/GLYV-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.576 1.436 0.935 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.568 1.438 -0.929 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LEU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LEU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LEU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LEU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LEU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LEU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LEU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LEU A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG LEU A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 CD1 LEU A 2 10.196 2.361 0.063 1.00 0.00 C +ATOM 20 HD11 LEU A 2 9.835 1.333 0.055 1.00 0.00 H +ATOM 21 HD12 LEU A 2 11.285 2.363 0.090 1.00 0.00 H +ATOM 22 HD13 LEU A 2 9.810 2.874 0.944 1.00 0.00 H +ATOM 23 CD2 LEU A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 24 HD21 LEU A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 25 HD22 LEU A 2 11.347 2.363 -2.400 1.00 0.00 H +ATOM 26 HD23 LEU A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 27 C LEU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O LEU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N TYR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H TYR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA TYR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA TYR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB TYR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 34 HB2 TYR A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 35 HB3 TYR A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 36 CG TYR A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 37 CD1 TYR A 3 10.335 9.680 2.227 1.00 0.00 C +ATOM 38 HD1 TYR A 3 9.672 9.438 3.058 1.00 0.00 H +ATOM 39 CE1 TYR A 3 10.990 10.917 2.193 1.00 0.00 C +ATOM 40 HE1 TYR A 3 10.837 11.637 2.997 1.00 0.00 H +ATOM 41 CZ TYR A 3 11.841 11.229 1.126 1.00 0.00 C +ATOM 42 OH TYR A 3 12.478 12.430 1.092 1.00 0.00 O +ATOM 43 HH TYR A 3 12.272 12.985 1.848 1.00 0.00 H +ATOM 44 CE2 TYR A 3 12.038 10.303 0.094 1.00 0.00 C +ATOM 45 HE2 TYR A 3 12.700 10.546 -0.737 1.00 0.00 H +ATOM 46 CD2 TYR A 3 11.382 9.067 0.128 1.00 0.00 C +ATOM 47 HD2 TYR A 3 11.535 8.346 -0.676 1.00 0.00 H +ATOM 48 C TYR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 49 O TYR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 50 N VAL A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 51 H VAL A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 52 CA VAL A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 53 HA VAL A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 54 CB VAL A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 55 HB VAL A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 56 CG1 VAL A 4 13.951 7.556 -2.490 1.00 0.00 C +ATOM 57 HG11 VAL A 4 14.312 8.585 -2.481 1.00 0.00 H +ATOM 58 HG12 VAL A 4 14.336 7.043 -3.371 1.00 0.00 H +ATOM 59 HG13 VAL A 4 12.861 7.554 -2.517 1.00 0.00 H +ATOM 60 CG2 VAL A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 61 HG21 VAL A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 62 HG22 VAL A 4 16.341 6.328 -2.075 1.00 0.00 H +ATOM 63 HG23 VAL A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 64 C VAL A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 65 O VAL A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 66 OXT VAL A 4 15.744 8.906 0.020 1.00 0.00 O +TER 67 VAL A 4 +END diff --git a/4AA-large/train/GMCE-traj-arrays.npz b/4AA-large/train/GMCE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c76eb3539792b23bcf6e90c0f7d13fc51a8f69cc --- /dev/null +++ b/4AA-large/train/GMCE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4614ea912ea973d60de3fdb9f33cbc0174bf568c02ddfe8e79c261b0f8c927c3 +size 89131814 diff --git a/4AA-large/train/GMCE-traj-state0.pdb b/4AA-large/train/GMCE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3264ca928d02637a48be86a24c26f4df7d72039c --- /dev/null +++ b/4AA-large/train/GMCE-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.570 1.431 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.431 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N MET A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H MET A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA MET A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA MET A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB MET A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 MET A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 MET A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG MET A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 MET A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 MET A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 SD MET A 2 10.374 2.229 -2.652 1.00 0.00 S +ATOM 21 CE MET A 2 12.119 2.387 -2.341 1.00 0.00 C +ATOM 22 HE1 MET A 2 12.366 1.902 -1.397 1.00 0.00 H +ATOM 23 HE2 MET A 2 12.677 1.914 -3.149 1.00 0.00 H +ATOM 24 HE3 MET A 2 12.385 3.443 -2.287 1.00 0.00 H +ATOM 25 C MET A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O MET A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N CYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H CYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA CYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA CYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB CYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 32 HB2 CYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 33 HB3 CYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 34 SG CYS A 3 10.577 9.062 1.366 1.00 0.00 S +ATOM 35 HG CYS A 3 9.997 9.387 2.518 1.00 0.00 H +ATOM 36 C CYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 37 O CYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 38 N GLU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 39 H GLU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 40 CA GLU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 41 HA GLU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 42 CB GLU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 43 HB2 GLU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 44 HB3 GLU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 45 CG GLU A 4 15.939 6.841 -1.195 1.00 0.00 C +ATOM 46 HG2 GLU A 4 16.301 7.870 -1.186 1.00 0.00 H +ATOM 47 HG3 GLU A 4 16.282 6.328 -0.296 1.00 0.00 H +ATOM 48 CD GLU A 4 16.480 6.122 -2.429 1.00 0.00 C +ATOM 49 OE1 GLU A 4 16.696 6.822 -3.454 1.00 0.00 O +ATOM 50 OE2 GLU A 4 16.672 4.881 -2.334 1.00 0.00 O +ATOM 51 C GLU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 52 O GLU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 53 OXT GLU A 4 15.741 8.908 0.060 1.00 0.00 O +TER 54 GLU A 4 +END diff --git a/4AA-large/train/GNDA-traj-arrays.npz b/4AA-large/train/GNDA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f882722fb8bec7879a9756c934ab65acf938cfc7 --- /dev/null +++ b/4AA-large/train/GNDA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a556dfe5c7d90d36cd08f4ac6dc5c985d47ad03b8034f0608cd1c58f179b8be4 +size 77409279 diff --git a/4AA-large/train/GNDA-traj-state0.pdb b/4AA-large/train/GNDA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..63f27afed50e839c101c6ee89804198959f7d9fd --- /dev/null +++ b/4AA-large/train/GNDA-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.565 1.440 -0.926 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.569 1.433 0.929 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASN A 2 9.714 3.057 -1.232 1.00 0.00 C +ATOM 18 OD1 ASN A 2 10.344 3.579 -0.315 1.00 0.00 O +ATOM 19 ND2 ASN A 2 10.304 2.453 -2.266 1.00 0.00 N +ATOM 20 HD21 ASN A 2 11.312 2.412 -2.315 1.00 0.00 H +ATOM 21 HD22 ASN A 2 9.740 2.039 -2.994 1.00 0.00 H +ATOM 22 C ASN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O ASN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N ASP A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H ASP A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA ASP A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA ASP A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB ASP A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 ASP A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 ASP A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 CG ASP A 3 10.539 8.770 1.195 1.00 0.00 C +ATOM 32 OD1 ASP A 3 9.945 9.721 0.620 1.00 0.00 O +ATOM 33 OD2 ASP A 3 11.673 8.837 1.741 1.00 0.00 O +ATOM 34 C ASP A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 35 O ASP A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 36 N ALA A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 37 H ALA A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 38 CA ALA A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 39 HA ALA A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 40 CB ALA A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 41 HB1 ALA A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 42 HB2 ALA A 4 15.519 6.840 -1.206 1.00 0.00 H +ATOM 43 HB3 ALA A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 44 C ALA A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 45 O ALA A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 46 OXT ALA A 4 15.741 8.893 0.004 1.00 0.00 O +TER 47 ALA A 4 +END diff --git a/4AA-large/train/GNNT-traj-arrays.npz b/4AA-large/train/GNNT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..835c0cb658e2dbb347dcdc870360a62c096916d3 --- /dev/null +++ b/4AA-large/train/GNNT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9e20f51c0c48a8b1412ff2285fd228a4563ebe27e0b46a11e3df73463549e807 +size 87405333 diff --git a/4AA-large/train/GNNT-traj-state0.pdb b/4AA-large/train/GNNT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8b46a3e653d0b842139154228d2a605b5e8b6f11 --- /dev/null +++ b/4AA-large/train/GNNT-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.565 1.441 0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.569 1.441 -0.930 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASN A 2 9.714 3.057 -1.232 1.00 0.00 C +ATOM 18 OD1 ASN A 2 10.344 3.579 -0.315 1.00 0.00 O +ATOM 19 ND2 ASN A 2 10.304 2.453 -2.266 1.00 0.00 N +ATOM 20 HD21 ASN A 2 11.312 2.412 -2.315 1.00 0.00 H +ATOM 21 HD22 ASN A 2 9.740 2.039 -2.994 1.00 0.00 H +ATOM 22 C ASN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O ASN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N ASN A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H ASN A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA ASN A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA ASN A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB ASN A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 ASN A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 ASN A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 CG ASN A 3 10.518 8.776 1.232 1.00 0.00 C +ATOM 32 OD1 ASN A 3 11.273 9.090 0.315 1.00 0.00 O +ATOM 33 ND2 ASN A 3 10.259 9.580 2.266 1.00 0.00 N +ATOM 34 HD21 ASN A 3 10.693 10.491 2.315 1.00 0.00 H +ATOM 35 HD22 ASN A 3 9.630 9.274 2.994 1.00 0.00 H +ATOM 36 C ASN A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 37 O ASN A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 38 N THR A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 39 H THR A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 40 CA THR A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 41 HA THR A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 42 CB THR A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 43 HB THR A 4 15.519 6.840 -1.206 1.00 0.00 H +ATOM 44 CG2 THR A 4 13.924 5.400 -1.244 1.00 0.00 C +ATOM 45 HG21 THR A 4 12.835 5.397 -1.271 1.00 0.00 H +ATOM 46 HG22 THR A 4 14.310 4.886 -2.125 1.00 0.00 H +ATOM 47 HG23 THR A 4 14.266 4.886 -0.346 1.00 0.00 H +ATOM 48 OG1 THR A 4 13.980 7.511 -2.411 1.00 0.00 O +ATOM 49 HG1 THR A 4 14.321 7.059 -3.187 1.00 0.00 H +ATOM 50 C THR A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 51 O THR A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 52 OXT THR A 4 15.743 8.901 0.024 1.00 0.00 O +TER 53 THR A 4 +END diff --git a/4AA-large/train/GNPF-traj-arrays.npz b/4AA-large/train/GNPF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f7a683d979afe11b6a26c3861e7da89283db5eb0 --- /dev/null +++ b/4AA-large/train/GNPF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4b69c9527bd080295e89fb2e369996982b75c4735203e72b5d810f843636a9a6 +size 97427809 diff --git a/4AA-large/train/GNPF-traj-state0.pdb b/4AA-large/train/GNPF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5dd4858e40ccd1e7a2b86801bfaba79be20ae3d3 --- /dev/null +++ b/4AA-large/train/GNPF-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.570 1.433 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.578 1.431 0.935 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASN A 2 9.714 3.057 -1.232 1.00 0.00 C +ATOM 18 OD1 ASN A 2 10.344 3.579 -0.315 1.00 0.00 O +ATOM 19 ND2 ASN A 2 10.304 2.453 -2.266 1.00 0.00 N +ATOM 20 HD21 ASN A 2 11.312 2.412 -2.315 1.00 0.00 H +ATOM 21 HD22 ASN A 2 9.740 2.039 -2.994 1.00 0.00 H +ATOM 22 C ASN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O ASN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N PRO A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 CD PRO A 3 10.419 4.150 0.000 1.00 0.00 C +ATOM 26 HD2 PRO A 3 10.505 3.760 -1.014 1.00 0.00 H +ATOM 27 HD3 PRO A 3 9.997 3.382 0.649 1.00 0.00 H +ATOM 28 CG PRO A 3 11.717 4.690 0.522 1.00 0.00 C +ATOM 29 HG2 PRO A 3 12.540 4.220 -0.016 1.00 0.00 H +ATOM 30 HG3 PRO A 3 11.809 4.474 1.586 1.00 0.00 H +ATOM 31 CB PRO A 3 11.677 6.179 0.276 1.00 0.00 C +ATOM 32 HB2 PRO A 3 12.301 6.418 -0.586 1.00 0.00 H +ATOM 33 HB3 PRO A 3 12.058 6.699 1.155 1.00 0.00 H +ATOM 34 CA PRO A 3 10.208 6.610 0.000 1.00 0.00 C +ATOM 35 HA PRO A 3 9.949 7.190 0.886 1.00 0.00 H +ATOM 36 C PRO A 3 9.854 7.406 -1.248 1.00 0.00 C +ATOM 37 O PRO A 3 9.049 6.961 -2.064 1.00 0.00 O +ATOM 38 N PHE A 4 10.458 8.587 -1.396 1.00 0.00 N +ATOM 39 H PHE A 4 11.113 8.910 -0.698 1.00 0.00 H +ATOM 40 CA PHE A 4 10.206 9.438 -2.541 1.00 0.00 C +ATOM 41 HA PHE A 4 10.477 8.909 -3.455 1.00 0.00 H +ATOM 42 CB PHE A 4 8.734 9.827 -2.622 1.00 0.00 C +ATOM 43 HB2 PHE A 4 8.125 8.927 -2.716 1.00 0.00 H +ATOM 44 HB3 PHE A 4 8.449 10.365 -1.718 1.00 0.00 H +ATOM 45 CG PHE A 4 8.372 10.716 -3.787 1.00 0.00 C +ATOM 46 CD1 PHE A 4 7.048 11.137 -3.962 1.00 0.00 C +ATOM 47 HD1 PHE A 4 6.278 10.822 -3.258 1.00 0.00 H +ATOM 48 CE1 PHE A 4 6.712 11.962 -5.043 1.00 0.00 C +ATOM 49 HE1 PHE A 4 5.681 12.289 -5.179 1.00 0.00 H +ATOM 50 CZ PHE A 4 7.700 12.366 -5.948 1.00 0.00 C +ATOM 51 HZ PHE A 4 7.439 13.009 -6.789 1.00 0.00 H +ATOM 52 CE2 PHE A 4 9.024 11.946 -5.773 1.00 0.00 C +ATOM 53 HE2 PHE A 4 9.794 12.261 -6.477 1.00 0.00 H +ATOM 54 CD2 PHE A 4 9.360 11.121 -4.693 1.00 0.00 C +ATOM 55 HD2 PHE A 4 10.391 10.794 -4.556 1.00 0.00 H +ATOM 56 C PHE A 4 11.022 10.720 -2.461 1.00 0.00 C +ATOM 57 O PHE A 4 11.773 10.923 -1.510 1.00 0.00 O +ATOM 58 OXT PHE A 4 10.835 11.413 -3.526 1.00 0.00 O +TER 59 PHE A 4 +END diff --git a/4AA-large/train/GNRL-traj-arrays.npz b/4AA-large/train/GNRL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7df3280529e59d7d1c6f8bd09a556cd60ba6c4cc --- /dev/null +++ b/4AA-large/train/GNRL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:892168ec86896c98c7e40b2d22769006a41984215c447f72da292d85a0df4ad6 +size 112297802 diff --git a/4AA-large/train/GNRL-traj-state0.pdb b/4AA-large/train/GNRL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eeb40bca4df976624f885e76ebec99c78a6446f2 --- /dev/null +++ b/4AA-large/train/GNRL-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.578 1.435 0.936 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.567 1.435 -0.927 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASN A 2 9.714 3.057 -1.232 1.00 0.00 C +ATOM 18 OD1 ASN A 2 10.344 3.579 -0.315 1.00 0.00 O +ATOM 19 ND2 ASN A 2 10.304 2.453 -2.266 1.00 0.00 N +ATOM 20 HD21 ASN A 2 11.312 2.412 -2.315 1.00 0.00 H +ATOM 21 HD22 ASN A 2 9.740 2.039 -2.994 1.00 0.00 H +ATOM 22 C ASN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O ASN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N ARG A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H ARG A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA ARG A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA ARG A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB ARG A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 ARG A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 ARG A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 CG ARG A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 32 HG2 ARG A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 33 HG3 ARG A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 34 CD ARG A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 35 HD2 ARG A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 36 HD3 ARG A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 37 NE ARG A 3 10.830 10.898 2.424 1.00 0.00 N +ATOM 38 HE ARG A 3 11.445 11.123 1.655 1.00 0.00 H +ATOM 39 CZ ARG A 3 10.665 11.798 3.389 1.00 0.00 C +ATOM 40 NH1 ARG A 3 9.873 11.575 4.434 1.00 0.00 N +ATOM 41 HH11 ARG A 3 9.376 10.699 4.509 1.00 0.00 H +ATOM 42 HH12 ARG A 3 9.772 12.282 5.148 1.00 0.00 H +ATOM 43 NH2 ARG A 3 11.321 12.951 3.287 1.00 0.00 N +ATOM 44 HH21 ARG A 3 11.922 13.118 2.492 1.00 0.00 H +ATOM 45 HH22 ARG A 3 11.216 13.654 4.004 1.00 0.00 H +ATOM 46 C ARG A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 47 O ARG A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 48 N LEU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 49 H LEU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 50 CA LEU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 51 HA LEU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 52 CB LEU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 53 HB2 LEU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 54 HB3 LEU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 55 CG LEU A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 56 HG LEU A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 57 CD1 LEU A 4 16.433 6.124 0.063 1.00 0.00 C +ATOM 58 HD11 LEU A 4 16.072 5.095 0.055 1.00 0.00 H +ATOM 59 HD12 LEU A 4 17.523 6.126 0.090 1.00 0.00 H +ATOM 60 HD13 LEU A 4 16.047 6.636 0.944 1.00 0.00 H +ATOM 61 CD2 LEU A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 62 HD21 LEU A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 63 HD22 LEU A 4 17.584 6.125 -2.400 1.00 0.00 H +ATOM 64 HD23 LEU A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 65 C LEU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 66 O LEU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 67 OXT LEU A 4 15.742 8.918 0.034 1.00 0.00 O +TER 68 LEU A 4 +END diff --git a/4AA-large/train/GPAE-traj-arrays.npz b/4AA-large/train/GPAE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a7e378d4e52d22bca1ae09613f1e0e42529a6b4d --- /dev/null +++ b/4AA-large/train/GPAE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:37da79e2772372cfd6a5e840bdb335bf41298d079484801be32a7dc57a73b14d +size 82438390 diff --git a/4AA-large/train/GPAE-traj-state0.pdb b/4AA-large/train/GPAE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..07f7cdb1246fd1d29c80570c0e49c075dd5f7981 --- /dev/null +++ b/4AA-large/train/GPAE-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.575 1.436 -0.934 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.570 1.425 0.929 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N PRO A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 CD PRO A 2 5.575 5.127 0.000 1.00 0.00 C +ATOM 12 HD2 PRO A 2 5.271 5.385 1.014 1.00 0.00 H +ATOM 13 HD3 PRO A 2 4.700 5.113 -0.649 1.00 0.00 H +ATOM 14 CG PRO A 2 6.659 6.024 -0.522 1.00 0.00 C +ATOM 15 HG2 PRO A 2 6.626 6.971 0.016 1.00 0.00 H +ATOM 16 HG3 PRO A 2 6.511 6.206 -1.586 1.00 0.00 H +ATOM 17 CB PRO A 2 7.958 5.294 -0.276 1.00 0.00 C +ATOM 18 HB2 PRO A 2 8.459 5.735 0.586 1.00 0.00 H +ATOM 19 HB3 PRO A 2 8.595 5.389 -1.155 1.00 0.00 H +ATOM 20 CA PRO A 2 7.654 3.794 0.000 1.00 0.00 C +ATOM 21 HA PRO A 2 8.046 3.293 -0.886 1.00 0.00 H +ATOM 22 C PRO A 2 8.192 3.109 1.248 1.00 0.00 C +ATOM 23 O PRO A 2 7.423 2.605 2.064 1.00 0.00 O +ATOM 24 N ALA A 3 9.519 3.093 1.396 1.00 0.00 N +ATOM 25 H ALA A 3 10.110 3.521 0.698 1.00 0.00 H +ATOM 26 CA ALA A 3 10.154 2.473 2.541 1.00 0.00 C +ATOM 27 HA ALA A 3 9.813 2.959 3.455 1.00 0.00 H +ATOM 28 CB ALA A 3 9.811 0.989 2.622 1.00 0.00 C +ATOM 29 HB1 ALA A 3 10.155 0.486 1.718 1.00 0.00 H +ATOM 30 HB2 ALA A 3 10.301 0.549 3.491 1.00 0.00 H +ATOM 31 HB3 ALA A 3 8.732 0.870 2.716 1.00 0.00 H +ATOM 32 C ALA A 3 11.669 2.596 2.461 1.00 0.00 C +ATOM 33 O ALA A 3 12.199 3.166 1.510 1.00 0.00 O +ATOM 34 N GLU A 4 12.366 2.060 3.465 1.00 0.00 N +ATOM 35 H GLU A 4 11.885 1.601 4.226 1.00 0.00 H +ATOM 36 CA GLU A 4 13.814 2.111 3.505 1.00 0.00 C +ATOM 37 HA GLU A 4 14.220 1.606 2.629 1.00 0.00 H +ATOM 38 CB GLU A 4 14.312 3.552 3.512 1.00 0.00 C +ATOM 39 HB2 GLU A 4 13.970 4.060 2.610 1.00 0.00 H +ATOM 40 HB3 GLU A 4 13.921 4.068 4.389 1.00 0.00 H +ATOM 41 CG GLU A 4 15.821 3.563 3.554 1.00 0.00 C +ATOM 42 HG2 GLU A 4 16.164 3.056 4.456 1.00 0.00 H +ATOM 43 HG3 GLU A 4 16.213 3.048 2.678 1.00 0.00 H +ATOM 44 CD GLU A 4 16.320 5.006 3.562 1.00 0.00 C +ATOM 45 OE1 GLU A 4 16.477 5.556 4.685 1.00 0.00 O +ATOM 46 OE2 GLU A 4 16.539 5.545 2.444 1.00 0.00 O +ATOM 47 C GLU A 4 14.352 1.427 4.754 1.00 0.00 C +ATOM 48 O GLU A 4 13.583 0.922 5.569 1.00 0.00 O +ATOM 49 OXT GLU A 4 15.640 1.439 4.716 1.00 0.00 O +TER 50 GLU A 4 +END diff --git a/4AA-large/train/GPEV-traj-arrays.npz b/4AA-large/train/GPEV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..46ee3ad2d45595e0642be52462693bfd62b96dde --- /dev/null +++ b/4AA-large/train/GPEV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9c3977c0e4a790a610d835d7fcd5ff4310ea9065d6264a662b4225c85f7821de +size 92522268 diff --git a/4AA-large/train/GPEV-traj-state0.pdb b/4AA-large/train/GPEV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..98bdd0190027f3c91631afd29aaaee5336e704d0 --- /dev/null +++ b/4AA-large/train/GPEV-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.564 1.431 0.925 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.576 1.430 -0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N PRO A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 CD PRO A 2 5.575 5.127 0.000 1.00 0.00 C +ATOM 12 HD2 PRO A 2 5.271 5.385 1.014 1.00 0.00 H +ATOM 13 HD3 PRO A 2 4.700 5.113 -0.649 1.00 0.00 H +ATOM 14 CG PRO A 2 6.659 6.024 -0.522 1.00 0.00 C +ATOM 15 HG2 PRO A 2 6.626 6.971 0.016 1.00 0.00 H +ATOM 16 HG3 PRO A 2 6.511 6.206 -1.586 1.00 0.00 H +ATOM 17 CB PRO A 2 7.958 5.294 -0.276 1.00 0.00 C +ATOM 18 HB2 PRO A 2 8.459 5.735 0.586 1.00 0.00 H +ATOM 19 HB3 PRO A 2 8.595 5.389 -1.155 1.00 0.00 H +ATOM 20 CA PRO A 2 7.654 3.794 0.000 1.00 0.00 C +ATOM 21 HA PRO A 2 8.046 3.293 -0.886 1.00 0.00 H +ATOM 22 C PRO A 2 8.192 3.109 1.248 1.00 0.00 C +ATOM 23 O PRO A 2 7.423 2.605 2.064 1.00 0.00 O +ATOM 24 N GLU A 3 9.519 3.093 1.396 1.00 0.00 N +ATOM 25 H GLU A 3 10.110 3.521 0.698 1.00 0.00 H +ATOM 26 CA GLU A 3 10.154 2.473 2.541 1.00 0.00 C +ATOM 27 HA GLU A 3 9.813 2.959 3.455 1.00 0.00 H +ATOM 28 CB GLU A 3 9.811 0.989 2.622 1.00 0.00 C +ATOM 29 HB2 GLU A 3 8.732 0.870 2.716 1.00 0.00 H +ATOM 30 HB3 GLU A 3 10.155 0.486 1.718 1.00 0.00 H +ATOM 31 CG GLU A 3 10.490 0.380 3.826 1.00 0.00 C +ATOM 32 HG2 GLU A 3 11.570 0.499 3.733 1.00 0.00 H +ATOM 33 HG3 GLU A 3 10.147 0.882 4.730 1.00 0.00 H +ATOM 34 CD GLU A 3 10.147 -1.105 3.907 1.00 0.00 C +ATOM 35 OE1 GLU A 3 10.914 -1.907 3.310 1.00 0.00 O +ATOM 36 OE2 GLU A 3 9.121 -1.424 4.566 1.00 0.00 O +ATOM 37 C GLU A 3 11.669 2.596 2.461 1.00 0.00 C +ATOM 38 O GLU A 3 12.199 3.166 1.510 1.00 0.00 O +ATOM 39 N VAL A 4 12.366 2.060 3.465 1.00 0.00 N +ATOM 40 H VAL A 4 11.885 1.601 4.226 1.00 0.00 H +ATOM 41 CA VAL A 4 13.814 2.111 3.505 1.00 0.00 C +ATOM 42 HA VAL A 4 14.220 1.606 2.629 1.00 0.00 H +ATOM 43 CB VAL A 4 14.312 3.552 3.512 1.00 0.00 C +ATOM 44 HB VAL A 4 13.970 4.060 2.610 1.00 0.00 H +ATOM 45 CG1 VAL A 4 13.764 4.273 4.739 1.00 0.00 C +ATOM 46 HG11 VAL A 4 14.106 3.767 5.642 1.00 0.00 H +ATOM 47 HG12 VAL A 4 14.120 5.304 4.745 1.00 0.00 H +ATOM 48 HG13 VAL A 4 12.675 4.266 4.710 1.00 0.00 H +ATOM 49 CG2 VAL A 4 15.836 3.563 3.555 1.00 0.00 C +ATOM 50 HG21 VAL A 4 16.228 3.048 2.678 1.00 0.00 H +ATOM 51 HG22 VAL A 4 16.193 4.593 3.560 1.00 0.00 H +ATOM 52 HG23 VAL A 4 16.179 3.056 4.457 1.00 0.00 H +ATOM 53 C VAL A 4 14.352 1.427 4.754 1.00 0.00 C +ATOM 54 O VAL A 4 13.583 0.922 5.569 1.00 0.00 O +ATOM 55 OXT VAL A 4 15.641 1.453 4.727 1.00 0.00 O +TER 56 VAL A 4 +END diff --git a/4AA-large/train/GPLA-traj-arrays.npz b/4AA-large/train/GPLA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4301c9a0a184a93fe7691f3a813e0d276744e08a --- /dev/null +++ b/4AA-large/train/GPLA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0f6cfa0a3822d354b962a8c85e2127fd2a39fbb920f561c560f83bd30d2b3192 +size 89168811 diff --git a/4AA-large/train/GPLA-traj-state0.pdb b/4AA-large/train/GPLA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..542b382bbbc21421a1322150b55713c3a7d79c0a --- /dev/null +++ b/4AA-large/train/GPLA-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.575 1.429 -0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.563 1.432 0.924 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N PRO A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 CD PRO A 2 5.575 5.127 0.000 1.00 0.00 C +ATOM 12 HD2 PRO A 2 5.271 5.385 1.014 1.00 0.00 H +ATOM 13 HD3 PRO A 2 4.700 5.113 -0.649 1.00 0.00 H +ATOM 14 CG PRO A 2 6.659 6.024 -0.522 1.00 0.00 C +ATOM 15 HG2 PRO A 2 6.626 6.971 0.016 1.00 0.00 H +ATOM 16 HG3 PRO A 2 6.511 6.206 -1.586 1.00 0.00 H +ATOM 17 CB PRO A 2 7.958 5.294 -0.276 1.00 0.00 C +ATOM 18 HB2 PRO A 2 8.459 5.735 0.586 1.00 0.00 H +ATOM 19 HB3 PRO A 2 8.595 5.389 -1.155 1.00 0.00 H +ATOM 20 CA PRO A 2 7.654 3.794 0.000 1.00 0.00 C +ATOM 21 HA PRO A 2 8.046 3.293 -0.886 1.00 0.00 H +ATOM 22 C PRO A 2 8.192 3.109 1.248 1.00 0.00 C +ATOM 23 O PRO A 2 7.423 2.605 2.064 1.00 0.00 O +ATOM 24 N LEU A 3 9.519 3.093 1.396 1.00 0.00 N +ATOM 25 H LEU A 3 10.110 3.521 0.698 1.00 0.00 H +ATOM 26 CA LEU A 3 10.154 2.473 2.541 1.00 0.00 C +ATOM 27 HA LEU A 3 9.813 2.959 3.455 1.00 0.00 H +ATOM 28 CB LEU A 3 9.811 0.989 2.622 1.00 0.00 C +ATOM 29 HB2 LEU A 3 8.732 0.870 2.716 1.00 0.00 H +ATOM 30 HB3 LEU A 3 10.155 0.486 1.718 1.00 0.00 H +ATOM 31 CG LEU A 3 10.497 0.374 3.838 1.00 0.00 C +ATOM 32 HG LEU A 3 11.577 0.493 3.745 1.00 0.00 H +ATOM 33 CD1 LEU A 3 10.016 1.077 5.103 1.00 0.00 C +ATOM 34 HD11 LEU A 3 8.936 0.959 5.197 1.00 0.00 H +ATOM 35 HD12 LEU A 3 10.506 0.638 5.972 1.00 0.00 H +ATOM 36 HD13 LEU A 3 10.261 2.138 5.045 1.00 0.00 H +ATOM 37 CD2 LEU A 3 10.154 -1.109 3.919 1.00 0.00 C +ATOM 38 HD21 LEU A 3 10.498 -1.612 3.015 1.00 0.00 H +ATOM 39 HD22 LEU A 3 10.644 -1.549 4.787 1.00 0.00 H +ATOM 40 HD23 LEU A 3 9.075 -1.229 4.012 1.00 0.00 H +ATOM 41 C LEU A 3 11.669 2.596 2.461 1.00 0.00 C +ATOM 42 O LEU A 3 12.199 3.166 1.510 1.00 0.00 O +ATOM 43 N ALA A 4 12.366 2.060 3.465 1.00 0.00 N +ATOM 44 H ALA A 4 11.885 1.601 4.226 1.00 0.00 H +ATOM 45 CA ALA A 4 13.814 2.111 3.505 1.00 0.00 C +ATOM 46 HA ALA A 4 14.220 1.606 2.629 1.00 0.00 H +ATOM 47 CB ALA A 4 14.312 3.552 3.512 1.00 0.00 C +ATOM 48 HB1 ALA A 4 13.921 4.068 4.389 1.00 0.00 H +ATOM 49 HB2 ALA A 4 15.402 3.561 3.543 1.00 0.00 H +ATOM 50 HB3 ALA A 4 13.970 4.060 2.610 1.00 0.00 H +ATOM 51 C ALA A 4 14.352 1.427 4.754 1.00 0.00 C +ATOM 52 O ALA A 4 13.583 0.922 5.569 1.00 0.00 O +ATOM 53 OXT ALA A 4 15.638 1.493 4.732 1.00 0.00 O +TER 54 ALA A 4 +END diff --git a/4AA-large/train/GPLD-traj-arrays.npz b/4AA-large/train/GPLD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..50fb4f8f289b70af9fa7a1c2ce94f39763945384 --- /dev/null +++ b/4AA-large/train/GPLD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3fe7174cddeee1bc78f5457aed25c085588099053c87cde26a1beaa16048b415 +size 92459954 diff --git a/4AA-large/train/GPLD-traj-state0.pdb b/4AA-large/train/GPLD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..42af53455c65b53b3bc9f051e89e483b02b7c7de --- /dev/null +++ b/4AA-large/train/GPLD-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.548 1.434 0.911 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.587 1.428 -0.944 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N PRO A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 CD PRO A 2 5.575 5.127 0.000 1.00 0.00 C +ATOM 12 HD2 PRO A 2 5.271 5.385 1.014 1.00 0.00 H +ATOM 13 HD3 PRO A 2 4.700 5.113 -0.649 1.00 0.00 H +ATOM 14 CG PRO A 2 6.659 6.024 -0.522 1.00 0.00 C +ATOM 15 HG2 PRO A 2 6.626 6.971 0.016 1.00 0.00 H +ATOM 16 HG3 PRO A 2 6.511 6.206 -1.586 1.00 0.00 H +ATOM 17 CB PRO A 2 7.958 5.294 -0.276 1.00 0.00 C +ATOM 18 HB2 PRO A 2 8.459 5.735 0.586 1.00 0.00 H +ATOM 19 HB3 PRO A 2 8.595 5.389 -1.155 1.00 0.00 H +ATOM 20 CA PRO A 2 7.654 3.794 0.000 1.00 0.00 C +ATOM 21 HA PRO A 2 8.046 3.293 -0.886 1.00 0.00 H +ATOM 22 C PRO A 2 8.192 3.109 1.248 1.00 0.00 C +ATOM 23 O PRO A 2 7.423 2.605 2.064 1.00 0.00 O +ATOM 24 N LEU A 3 9.519 3.093 1.396 1.00 0.00 N +ATOM 25 H LEU A 3 10.110 3.521 0.698 1.00 0.00 H +ATOM 26 CA LEU A 3 10.154 2.473 2.541 1.00 0.00 C +ATOM 27 HA LEU A 3 9.813 2.959 3.455 1.00 0.00 H +ATOM 28 CB LEU A 3 9.811 0.989 2.622 1.00 0.00 C +ATOM 29 HB2 LEU A 3 8.732 0.870 2.716 1.00 0.00 H +ATOM 30 HB3 LEU A 3 10.155 0.486 1.718 1.00 0.00 H +ATOM 31 CG LEU A 3 10.497 0.374 3.838 1.00 0.00 C +ATOM 32 HG LEU A 3 11.577 0.493 3.745 1.00 0.00 H +ATOM 33 CD1 LEU A 3 10.016 1.077 5.103 1.00 0.00 C +ATOM 34 HD11 LEU A 3 8.936 0.959 5.197 1.00 0.00 H +ATOM 35 HD12 LEU A 3 10.506 0.638 5.972 1.00 0.00 H +ATOM 36 HD13 LEU A 3 10.261 2.138 5.045 1.00 0.00 H +ATOM 37 CD2 LEU A 3 10.154 -1.109 3.919 1.00 0.00 C +ATOM 38 HD21 LEU A 3 10.498 -1.612 3.015 1.00 0.00 H +ATOM 39 HD22 LEU A 3 10.644 -1.549 4.787 1.00 0.00 H +ATOM 40 HD23 LEU A 3 9.075 -1.229 4.012 1.00 0.00 H +ATOM 41 C LEU A 3 11.669 2.596 2.461 1.00 0.00 C +ATOM 42 O LEU A 3 12.199 3.166 1.510 1.00 0.00 O +ATOM 43 N ASP A 4 12.366 2.060 3.465 1.00 0.00 N +ATOM 44 H ASP A 4 11.885 1.601 4.226 1.00 0.00 H +ATOM 45 CA ASP A 4 13.814 2.111 3.505 1.00 0.00 C +ATOM 46 HA ASP A 4 14.220 1.606 2.629 1.00 0.00 H +ATOM 47 CB ASP A 4 14.312 3.552 3.512 1.00 0.00 C +ATOM 48 HB2 ASP A 4 13.970 4.060 2.610 1.00 0.00 H +ATOM 49 HB3 ASP A 4 13.921 4.068 4.389 1.00 0.00 H +ATOM 50 CG ASP A 4 15.838 3.563 3.555 1.00 0.00 C +ATOM 51 OD1 ASP A 4 16.445 3.562 2.451 1.00 0.00 O +ATOM 52 OD2 ASP A 4 16.383 3.572 4.691 1.00 0.00 O +ATOM 53 C ASP A 4 14.352 1.427 4.754 1.00 0.00 C +ATOM 54 O ASP A 4 13.583 0.922 5.569 1.00 0.00 O +ATOM 55 OXT ASP A 4 15.639 1.414 4.716 1.00 0.00 O +TER 56 ASP A 4 +END diff --git a/4AA-large/train/GQID-traj-arrays.npz b/4AA-large/train/GQID-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f8fcd433eb5f519a4edd8e0a23bf94e5907cda6a --- /dev/null +++ b/4AA-large/train/GQID-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d67bf391890977f168009507b62d3f19a1f396401679e2fff1afe665adcdf579 +size 97425609 diff --git a/4AA-large/train/GQID-traj-state0.pdb b/4AA-large/train/GQID-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..62f332e23633b014af4555689fb63b8f5e7256e5 --- /dev/null +++ b/4AA-large/train/GQID-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.571 1.437 0.932 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.565 1.441 -0.927 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLN A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLN A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLN A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLN A 2 10.296 2.370 -2.410 1.00 0.00 C +ATOM 21 OE1 GLN A 2 9.554 1.886 -3.263 1.00 0.00 O +ATOM 22 NE2 GLN A 2 11.627 2.308 -2.488 1.00 0.00 N +ATOM 23 HE21 GLN A 2 12.063 1.849 -3.275 1.00 0.00 H +ATOM 24 HE22 GLN A 2 12.192 2.722 -1.760 1.00 0.00 H +ATOM 25 C GLN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O GLN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N ILE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H ILE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA ILE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA ILE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB ILE A 3 9.799 7.388 1.245 1.00 0.00 C +ATOM 32 HB ILE A 3 8.719 7.533 1.246 1.00 0.00 H +ATOM 33 CG2 ILE A 3 10.207 6.608 2.490 1.00 0.00 C +ATOM 34 HG21 ILE A 3 11.288 6.463 2.491 1.00 0.00 H +ATOM 35 HG22 ILE A 3 9.916 7.165 3.381 1.00 0.00 H +ATOM 36 HG23 ILE A 3 9.711 5.638 2.491 1.00 0.00 H +ATOM 37 CG1 ILE A 3 10.494 8.746 1.245 1.00 0.00 C +ATOM 38 HG12 ILE A 3 11.574 8.602 1.245 1.00 0.00 H +ATOM 39 HG13 ILE A 3 10.202 9.304 0.355 1.00 0.00 H +ATOM 40 CD1 ILE A 3 10.085 9.526 2.490 1.00 0.00 C +ATOM 41 HD11 ILE A 3 10.377 8.969 3.381 1.00 0.00 H +ATOM 42 HD12 ILE A 3 10.582 10.496 2.491 1.00 0.00 H +ATOM 43 HD13 ILE A 3 9.005 9.671 2.491 1.00 0.00 H +ATOM 44 C ILE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 45 O ILE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 46 N ASP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 47 H ASP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 48 CA ASP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 49 HA ASP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 50 CB ASP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 51 HB2 ASP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 52 HB3 ASP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 53 CG ASP A 4 15.956 6.841 -1.195 1.00 0.00 C +ATOM 54 OD1 ASP A 4 16.520 5.872 -0.620 1.00 0.00 O +ATOM 55 OD2 ASP A 4 16.544 7.813 -1.741 1.00 0.00 O +ATOM 56 C ASP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 57 O ASP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 58 OXT ASP A 4 15.739 8.915 0.089 1.00 0.00 O +TER 59 ASP A 4 +END diff --git a/4AA-large/train/GQKD-traj-arrays.npz b/4AA-large/train/GQKD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..af4232aa1ec0dc1ea9675e60840c74c28c5e4499 --- /dev/null +++ b/4AA-large/train/GQKD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:13eb3d11e7140e91938ac58d46fd843756a2fca04a07768f87cf816111bef0de +size 102400919 diff --git a/4AA-large/train/GQKD-traj-state0.pdb b/4AA-large/train/GQKD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..48e5f7f9bc312fef2e98ed4f82d821ee23fe7601 --- /dev/null +++ b/4AA-large/train/GQKD-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.565 1.441 -0.926 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.579 1.428 0.936 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLN A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLN A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLN A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLN A 2 10.296 2.370 -2.410 1.00 0.00 C +ATOM 21 OE1 GLN A 2 9.554 1.886 -3.263 1.00 0.00 O +ATOM 22 NE2 GLN A 2 11.627 2.308 -2.488 1.00 0.00 N +ATOM 23 HE21 GLN A 2 12.063 1.849 -3.275 1.00 0.00 H +ATOM 24 HE22 GLN A 2 12.192 2.722 -1.760 1.00 0.00 H +ATOM 25 C GLN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O GLN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N LYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H LYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA LYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA LYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB LYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 34 CG LYS A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 37 CD LYS A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 40 CE LYS A 3 10.869 10.928 2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 3 11.947 10.769 2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 3 10.575 11.471 1.491 1.00 0.00 H +ATOM 43 NZ LYS A 3 10.499 11.712 3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 3 10.772 11.209 4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 3 10.972 12.604 3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 3 9.500 11.860 3.585 1.00 0.00 H +ATOM 47 C LYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 48 O LYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 49 N ASP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 50 H ASP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 51 CA ASP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 52 HA ASP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 53 CB ASP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 54 HB2 ASP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 55 HB3 ASP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 56 CG ASP A 4 15.956 6.841 -1.195 1.00 0.00 C +ATOM 57 OD1 ASP A 4 16.520 5.872 -0.620 1.00 0.00 O +ATOM 58 OD2 ASP A 4 16.544 7.813 -1.741 1.00 0.00 O +ATOM 59 C ASP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 60 O ASP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 61 OXT ASP A 4 15.740 8.916 0.077 1.00 0.00 O +TER 62 ASP A 4 +END diff --git a/4AA-large/train/GQQN-traj-arrays.npz b/4AA-large/train/GQQN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9cbf5b048ea812d058df5e4bc21ae56078b8f638 --- /dev/null +++ b/4AA-large/train/GQQN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:20635657b2af89431e618f836b9c0dfd674f3acf245dedf114ed620d121fddb0 +size 97410070 diff --git a/4AA-large/train/GQQN-traj-state0.pdb b/4AA-large/train/GQQN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6c909fb531aea666922adbc1a2d20884243ec352 --- /dev/null +++ b/4AA-large/train/GQQN-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.566 1.444 -0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.431 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLN A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLN A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLN A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLN A 2 10.296 2.370 -2.410 1.00 0.00 C +ATOM 21 OE1 GLN A 2 9.554 1.886 -3.263 1.00 0.00 O +ATOM 22 NE2 GLN A 2 11.627 2.308 -2.488 1.00 0.00 N +ATOM 23 HE21 GLN A 2 12.063 1.849 -3.275 1.00 0.00 H +ATOM 24 HE22 GLN A 2 12.192 2.722 -1.760 1.00 0.00 H +ATOM 25 C GLN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O GLN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N GLN A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H GLN A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA GLN A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA GLN A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB GLN A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 32 HB2 GLN A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 33 HB3 GLN A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 34 CG GLN A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 35 HG2 GLN A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 36 HG3 GLN A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 37 CD GLN A 3 10.181 9.612 2.410 1.00 0.00 C +ATOM 38 OE1 GLN A 3 9.408 9.181 3.263 1.00 0.00 O +ATOM 39 NE2 GLN A 3 10.748 10.818 2.488 1.00 0.00 N +ATOM 40 HE21 GLN A 3 10.545 11.418 3.275 1.00 0.00 H +ATOM 41 HE22 GLN A 3 11.377 11.125 1.760 1.00 0.00 H +ATOM 42 C GLN A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 43 O GLN A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 44 N ASN A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 45 H ASN A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 46 CA ASN A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 47 HA ASN A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 48 CB ASN A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 49 HB2 ASN A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 50 HB3 ASN A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 51 CG ASN A 4 15.951 6.820 -1.232 1.00 0.00 C +ATOM 52 OD1 ASN A 4 16.582 7.342 -0.315 1.00 0.00 O +ATOM 53 ND2 ASN A 4 16.542 6.216 -2.266 1.00 0.00 N +ATOM 54 HD21 ASN A 4 17.550 6.175 -2.315 1.00 0.00 H +ATOM 55 HD22 ASN A 4 15.978 5.802 -2.994 1.00 0.00 H +ATOM 56 C ASN A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 57 O ASN A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 58 OXT ASN A 4 15.740 8.922 0.051 1.00 0.00 O +TER 59 ASN A 4 +END diff --git a/4AA-large/train/GQQR-traj-arrays.npz b/4AA-large/train/GQQR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..312a9baa5c002fef21c34bf641808cbb550491bb --- /dev/null +++ b/4AA-large/train/GQQR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c7f7b50423896d19cfc48e2f4acd84007305e5eb965180e790cb4d4cc3f90b81 +size 114094693 diff --git a/4AA-large/train/GQQR-traj-state0.pdb b/4AA-large/train/GQQR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..432454a3034ad726aa3aca8497a5e518e63ac960 --- /dev/null +++ b/4AA-large/train/GQQR-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.575 1.434 0.934 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.561 1.446 -0.923 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLN A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLN A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLN A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLN A 2 10.296 2.370 -2.410 1.00 0.00 C +ATOM 21 OE1 GLN A 2 9.554 1.886 -3.263 1.00 0.00 O +ATOM 22 NE2 GLN A 2 11.627 2.308 -2.488 1.00 0.00 N +ATOM 23 HE21 GLN A 2 12.063 1.849 -3.275 1.00 0.00 H +ATOM 24 HE22 GLN A 2 12.192 2.722 -1.760 1.00 0.00 H +ATOM 25 C GLN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O GLN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N GLN A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H GLN A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA GLN A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA GLN A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB GLN A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 32 HB2 GLN A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 33 HB3 GLN A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 34 CG GLN A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 35 HG2 GLN A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 36 HG3 GLN A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 37 CD GLN A 3 10.181 9.612 2.410 1.00 0.00 C +ATOM 38 OE1 GLN A 3 9.408 9.181 3.263 1.00 0.00 O +ATOM 39 NE2 GLN A 3 10.748 10.818 2.488 1.00 0.00 N +ATOM 40 HE21 GLN A 3 10.545 11.418 3.275 1.00 0.00 H +ATOM 41 HE22 GLN A 3 11.377 11.125 1.760 1.00 0.00 H +ATOM 42 C GLN A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 43 O GLN A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 44 N ARG A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 45 H ARG A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 46 CA ARG A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 47 HA ARG A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 48 CB ARG A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 49 HB2 ARG A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 50 HB3 ARG A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 51 CG ARG A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 52 HG2 ARG A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 53 HG3 ARG A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 54 CD ARG A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 55 HD2 ARG A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 56 HD3 ARG A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 57 NE ARG A 4 17.974 6.107 -2.425 1.00 0.00 N +ATOM 58 HE ARG A 4 18.460 6.545 -1.655 1.00 0.00 H +ATOM 59 CZ ARG A 4 18.694 5.541 -3.389 1.00 0.00 C +ATOM 60 NH1 ARG A 4 18.126 4.944 -4.434 1.00 0.00 N +ATOM 61 HH11 ARG A 4 17.120 4.914 -4.509 1.00 0.00 H +ATOM 62 HH12 ARG A 4 18.705 4.525 -5.148 1.00 0.00 H +ATOM 63 NH2 ARG A 4 20.019 5.584 -3.287 1.00 0.00 N +ATOM 64 HH21 ARG A 4 20.447 6.037 -2.492 1.00 0.00 H +ATOM 65 HH22 ARG A 4 20.592 5.162 -4.004 1.00 0.00 H +ATOM 66 C ARG A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 67 O ARG A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 68 OXT ARG A 4 15.741 8.908 0.045 1.00 0.00 O +TER 69 ARG A 4 +END diff --git a/4AA-large/train/GQSK-traj-arrays.npz b/4AA-large/train/GQSK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6a817b63f9029ba8a7c8699037e7c1613a40db96 --- /dev/null +++ b/4AA-large/train/GQSK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a972b2012bf5a2071e19f5370c2d53bd5874d8374d6fa9000f857c0eda55a1d6 +size 100811118 diff --git a/4AA-large/train/GQSK-traj-state0.pdb b/4AA-large/train/GQSK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4737d466fe8cb22d80e1619f1d6809a055e4388a --- /dev/null +++ b/4AA-large/train/GQSK-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.574 1.437 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.567 1.436 -0.928 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLN A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLN A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLN A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLN A 2 10.296 2.370 -2.410 1.00 0.00 C +ATOM 21 OE1 GLN A 2 9.554 1.886 -3.263 1.00 0.00 O +ATOM 22 NE2 GLN A 2 11.627 2.308 -2.488 1.00 0.00 N +ATOM 23 HE21 GLN A 2 12.063 1.849 -3.275 1.00 0.00 H +ATOM 24 HE22 GLN A 2 12.192 2.722 -1.760 1.00 0.00 H +ATOM 25 C GLN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O GLN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N SER A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H SER A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA SER A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA SER A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB SER A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 32 HB2 SER A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 33 HB3 SER A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 34 OG SER A 3 10.494 8.684 1.197 1.00 0.00 O +ATOM 35 HG SER A 3 10.252 9.196 1.973 1.00 0.00 H +ATOM 36 C SER A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 37 O SER A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 38 N LYS A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 39 H LYS A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 40 CA LYS A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 41 HA LYS A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 42 CB LYS A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 43 HB2 LYS A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 44 HB3 LYS A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 45 CG LYS A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 46 HG2 LYS A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 47 HG3 LYS A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 48 CD LYS A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 49 HD2 LYS A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 50 HD3 LYS A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 51 CE LYS A 4 18.019 6.126 -2.389 1.00 0.00 C +ATOM 52 HE2 LYS A 4 18.381 7.155 -2.380 1.00 0.00 H +ATOM 53 HE3 LYS A 4 18.362 5.613 -1.491 1.00 0.00 H +ATOM 54 NZ LYS A 4 18.540 5.434 -3.577 1.00 0.00 N +ATOM 55 HZ1 LYS A 4 18.222 5.910 -4.410 1.00 0.00 H +ATOM 56 HZ2 LYS A 4 19.549 5.436 -3.552 1.00 0.00 H +ATOM 57 HZ3 LYS A 4 18.205 4.481 -3.585 1.00 0.00 H +ATOM 58 C LYS A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 59 O LYS A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 60 OXT LYS A 4 15.741 8.907 0.059 1.00 0.00 O +TER 61 LYS A 4 +END diff --git a/4AA-large/train/GQVP-traj-arrays.npz b/4AA-large/train/GQVP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9905094123e7af8bb0606581f82808471967bcad --- /dev/null +++ b/4AA-large/train/GQVP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fd40a615b3504dfa5ed98d7ef29676b9f9d446b32b3ecc098303fa00ea3f98f3 +size 95759608 diff --git a/4AA-large/train/GQVP-traj-state0.pdb b/4AA-large/train/GQVP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8f78815075e477211315dee5d90dee84cbca3a2 --- /dev/null +++ b/4AA-large/train/GQVP-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.435 -0.928 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.436 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLN A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLN A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLN A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLN A 2 10.296 2.370 -2.410 1.00 0.00 C +ATOM 21 OE1 GLN A 2 9.554 1.886 -3.263 1.00 0.00 O +ATOM 22 NE2 GLN A 2 11.627 2.308 -2.488 1.00 0.00 N +ATOM 23 HE21 GLN A 2 12.063 1.849 -3.275 1.00 0.00 H +ATOM 24 HE22 GLN A 2 12.192 2.722 -1.760 1.00 0.00 H +ATOM 25 C GLN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O GLN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N VAL A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H VAL A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA VAL A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA VAL A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB VAL A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 32 HB VAL A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 3 10.236 6.663 2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 3 11.314 6.502 2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 3 9.962 7.243 3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 3 9.726 5.700 2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 3 10.265 9.350 2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 41 C VAL A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 42 O VAL A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 43 N PRO A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 44 CD PRO A 4 11.813 8.890 0.000 1.00 0.00 C +ATOM 45 HD2 PRO A 4 11.509 9.148 1.014 1.00 0.00 H +ATOM 46 HD3 PRO A 4 10.937 8.875 -0.649 1.00 0.00 H +ATOM 47 CG PRO A 4 12.896 9.786 -0.522 1.00 0.00 C +ATOM 48 HG2 PRO A 4 12.864 10.733 0.016 1.00 0.00 H +ATOM 49 HG3 PRO A 4 12.748 9.969 -1.586 1.00 0.00 H +ATOM 50 CB PRO A 4 14.195 9.056 -0.276 1.00 0.00 C +ATOM 51 HB2 PRO A 4 14.697 9.497 0.586 1.00 0.00 H +ATOM 52 HB3 PRO A 4 14.832 9.151 -1.155 1.00 0.00 H +ATOM 53 CA PRO A 4 13.891 7.556 0.000 1.00 0.00 C +ATOM 54 HA PRO A 4 14.283 7.056 -0.886 1.00 0.00 H +ATOM 55 C PRO A 4 14.430 6.872 1.248 1.00 0.00 C +ATOM 56 O PRO A 4 13.661 6.367 2.064 1.00 0.00 O +ATOM 57 OXT PRO A 4 15.716 6.937 1.227 1.00 0.00 O +TER 58 PRO A 4 +END diff --git a/4AA-large/train/GQVT-traj-arrays.npz b/4AA-large/train/GQVT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1f3ac7afca3c50a5c18dfbd62ae49e54042eb478 --- /dev/null +++ b/4AA-large/train/GQVT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dc763f498e1c6eefbc74e2cbc02831a0cdb3641263e12ec1717eb77d2fb43ee5 +size 95776732 diff --git a/4AA-large/train/GQVT-traj-state0.pdb b/4AA-large/train/GQVT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..843f986474fe2a2b91c36bdab5b0b1ce7a1e3956 --- /dev/null +++ b/4AA-large/train/GQVT-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.435 -0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.436 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLN A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLN A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLN A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLN A 2 10.296 2.370 -2.410 1.00 0.00 C +ATOM 21 OE1 GLN A 2 9.554 1.886 -3.263 1.00 0.00 O +ATOM 22 NE2 GLN A 2 11.627 2.308 -2.488 1.00 0.00 N +ATOM 23 HE21 GLN A 2 12.063 1.849 -3.275 1.00 0.00 H +ATOM 24 HE22 GLN A 2 12.192 2.722 -1.760 1.00 0.00 H +ATOM 25 C GLN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O GLN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N VAL A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H VAL A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA VAL A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA VAL A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB VAL A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 32 HB VAL A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 3 10.236 6.663 2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 3 11.314 6.502 2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 3 9.962 7.243 3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 3 9.726 5.700 2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 3 10.265 9.350 2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 41 C VAL A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 42 O VAL A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 43 N THR A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 44 H THR A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 45 CA THR A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 46 HA THR A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 47 CB THR A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 48 HB THR A 4 15.519 6.840 -1.206 1.00 0.00 H +ATOM 49 CG2 THR A 4 13.924 5.400 -1.244 1.00 0.00 C +ATOM 50 HG21 THR A 4 12.835 5.397 -1.271 1.00 0.00 H +ATOM 51 HG22 THR A 4 14.310 4.886 -2.125 1.00 0.00 H +ATOM 52 HG23 THR A 4 14.266 4.886 -0.346 1.00 0.00 H +ATOM 53 OG1 THR A 4 13.980 7.511 -2.411 1.00 0.00 O +ATOM 54 HG1 THR A 4 14.321 7.059 -3.187 1.00 0.00 H +ATOM 55 C THR A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 56 O THR A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 57 OXT THR A 4 15.742 8.897 0.032 1.00 0.00 O +TER 58 THR A 4 +END diff --git a/4AA-large/train/GRDI-traj-arrays.npz b/4AA-large/train/GRDI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1d3678d4b3721c19cd61af8df78ea6e8e496584d --- /dev/null +++ b/4AA-large/train/GRDI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9d4931990f1db23e57d32732109aa1406ccd58b232abdf336cb3f8c7cc6b65da +size 109127586 diff --git a/4AA-large/train/GRDI-traj-state0.pdb b/4AA-large/train/GRDI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b07dbfcae4243b8fc087b4a5d6ac54108a7ff9d --- /dev/null +++ b/4AA-large/train/GRDI-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.573 1.437 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.568 1.437 -0.928 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ARG A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ARG A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ARG A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ARG A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ARG A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ARG A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ARG A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ARG A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 ARG A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 ARG A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD ARG A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 ARG A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 ARG A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 NE ARG A 2 11.737 2.344 -2.424 1.00 0.00 N +ATOM 24 HE ARG A 2 12.223 2.782 -1.655 1.00 0.00 H +ATOM 25 CZ ARG A 2 12.456 1.778 -3.389 1.00 0.00 C +ATOM 26 NH1 ARG A 2 11.889 1.182 -4.434 1.00 0.00 N +ATOM 27 HH11 ARG A 2 10.882 1.151 -4.509 1.00 0.00 H +ATOM 28 HH12 ARG A 2 12.468 0.762 -5.148 1.00 0.00 H +ATOM 29 NH2 ARG A 2 13.782 1.821 -3.287 1.00 0.00 N +ATOM 30 HH21 ARG A 2 14.209 2.274 -2.492 1.00 0.00 H +ATOM 31 HH22 ARG A 2 14.354 1.400 -4.004 1.00 0.00 H +ATOM 32 C ARG A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 33 O ARG A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 34 N ASP A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 35 H ASP A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 36 CA ASP A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 37 HA ASP A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 38 CB ASP A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 39 HB2 ASP A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 40 HB3 ASP A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 41 CG ASP A 3 10.539 8.770 1.195 1.00 0.00 C +ATOM 42 OD1 ASP A 3 9.945 9.721 0.620 1.00 0.00 O +ATOM 43 OD2 ASP A 3 11.673 8.837 1.741 1.00 0.00 O +ATOM 44 C ASP A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 45 O ASP A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 46 N ILE A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 47 H ILE A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 48 CA ILE A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 49 HA ILE A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 50 CB ILE A 4 14.389 6.831 -1.245 1.00 0.00 C +ATOM 51 HB ILE A 4 14.013 5.808 -1.246 1.00 0.00 H +ATOM 52 CG2 ILE A 4 13.889 7.556 -2.490 1.00 0.00 C +ATOM 53 HG21 ILE A 4 14.265 8.580 -2.491 1.00 0.00 H +ATOM 54 HG22 ILE A 4 14.246 7.039 -3.381 1.00 0.00 H +ATOM 55 HG23 ILE A 4 12.799 7.570 -2.491 1.00 0.00 H +ATOM 56 CG1 ILE A 4 15.914 6.813 -1.245 1.00 0.00 C +ATOM 57 HG12 ILE A 4 16.290 7.836 -1.245 1.00 0.00 H +ATOM 58 HG13 ILE A 4 16.271 6.294 -0.355 1.00 0.00 H +ATOM 59 CD1 ILE A 4 16.413 6.088 -2.490 1.00 0.00 C +ATOM 60 HD11 ILE A 4 16.056 6.605 -3.381 1.00 0.00 H +ATOM 61 HD12 ILE A 4 17.503 6.074 -2.491 1.00 0.00 H +ATOM 62 HD13 ILE A 4 16.038 5.064 -2.491 1.00 0.00 H +ATOM 63 C ILE A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 64 O ILE A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 65 OXT ILE A 4 15.742 8.913 0.052 1.00 0.00 O +TER 66 ILE A 4 +END diff --git a/4AA-large/train/GRFI-traj-arrays.npz b/4AA-large/train/GRFI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b5ead0dffa056ee4c865a335022d092b6cf4bc80 --- /dev/null +++ b/4AA-large/train/GRFI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f217a18714bea1219f0946460ff674cfcd3834e4678febe8ca779034bb12312e +size 122404108 diff --git a/4AA-large/train/GRFI-traj-state0.pdb b/4AA-large/train/GRFI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dfde27896d9d3ec9b12907f0d28f31ae69a185f9 --- /dev/null +++ b/4AA-large/train/GRFI-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.568 1.433 -0.928 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.576 1.436 0.935 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ARG A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ARG A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ARG A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ARG A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ARG A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ARG A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ARG A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ARG A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 ARG A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 ARG A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD ARG A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 ARG A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 ARG A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 NE ARG A 2 11.737 2.344 -2.424 1.00 0.00 N +ATOM 24 HE ARG A 2 12.223 2.782 -1.655 1.00 0.00 H +ATOM 25 CZ ARG A 2 12.456 1.778 -3.389 1.00 0.00 C +ATOM 26 NH1 ARG A 2 11.889 1.182 -4.434 1.00 0.00 N +ATOM 27 HH11 ARG A 2 10.882 1.151 -4.509 1.00 0.00 H +ATOM 28 HH12 ARG A 2 12.468 0.762 -5.148 1.00 0.00 H +ATOM 29 NH2 ARG A 2 13.782 1.821 -3.287 1.00 0.00 N +ATOM 30 HH21 ARG A 2 14.209 2.274 -2.492 1.00 0.00 H +ATOM 31 HH22 ARG A 2 14.354 1.400 -4.004 1.00 0.00 H +ATOM 32 C ARG A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 33 O ARG A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 34 N PHE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 35 H PHE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 36 CA PHE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 37 HA PHE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 38 CB PHE A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 39 HB2 PHE A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 40 HB3 PHE A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 41 CG PHE A 3 10.465 8.786 1.321 1.00 0.00 C +ATOM 42 CD1 PHE A 3 10.186 9.620 2.410 1.00 0.00 C +ATOM 43 HD1 PHE A 3 9.506 9.285 3.193 1.00 0.00 H +ATOM 44 CE1 PHE A 3 10.780 10.885 2.492 1.00 0.00 C +ATOM 45 HE1 PHE A 3 10.563 11.535 3.340 1.00 0.00 H +ATOM 46 CZ PHE A 3 11.653 11.316 1.486 1.00 0.00 C +ATOM 47 HZ PHE A 3 12.115 12.301 1.550 1.00 0.00 H +ATOM 48 CE2 PHE A 3 11.932 10.481 0.397 1.00 0.00 C +ATOM 49 HE2 PHE A 3 12.611 10.816 -0.386 1.00 0.00 H +ATOM 50 CD2 PHE A 3 11.338 9.216 0.315 1.00 0.00 C +ATOM 51 HD2 PHE A 3 11.555 8.566 -0.533 1.00 0.00 H +ATOM 52 C PHE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 53 O PHE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 54 N ILE A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 55 H ILE A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 56 CA ILE A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 57 HA ILE A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 58 CB ILE A 4 14.389 6.831 -1.245 1.00 0.00 C +ATOM 59 HB ILE A 4 14.013 5.808 -1.246 1.00 0.00 H +ATOM 60 CG2 ILE A 4 13.889 7.556 -2.490 1.00 0.00 C +ATOM 61 HG21 ILE A 4 14.265 8.580 -2.491 1.00 0.00 H +ATOM 62 HG22 ILE A 4 14.246 7.039 -3.381 1.00 0.00 H +ATOM 63 HG23 ILE A 4 12.799 7.570 -2.491 1.00 0.00 H +ATOM 64 CG1 ILE A 4 15.914 6.813 -1.245 1.00 0.00 C +ATOM 65 HG12 ILE A 4 16.290 7.836 -1.245 1.00 0.00 H +ATOM 66 HG13 ILE A 4 16.271 6.294 -0.355 1.00 0.00 H +ATOM 67 CD1 ILE A 4 16.413 6.088 -2.490 1.00 0.00 C +ATOM 68 HD11 ILE A 4 16.056 6.605 -3.381 1.00 0.00 H +ATOM 69 HD12 ILE A 4 17.503 6.074 -2.491 1.00 0.00 H +ATOM 70 HD13 ILE A 4 16.038 5.064 -2.491 1.00 0.00 H +ATOM 71 C ILE A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 72 O ILE A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 73 OXT ILE A 4 15.743 8.911 0.032 1.00 0.00 O +TER 74 ILE A 4 +END diff --git a/4AA-large/train/GRLF-traj-arrays.npz b/4AA-large/train/GRLF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7b47e8a8e1cf4f2e5c4bdb211a3ba9a8c52ad122 --- /dev/null +++ b/4AA-large/train/GRLF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed58f2ac96d879729435d9706e3f19dd8cf5b5108099d736eb6f67cd5efe6130 +size 122449990 diff --git a/4AA-large/train/GRLF-traj-state0.pdb b/4AA-large/train/GRLF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..387d4e250cd89d7a740b2328b9c6a7fc6daf8a2d --- /dev/null +++ b/4AA-large/train/GRLF-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.541 1.438 -0.905 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.603 1.434 0.956 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ARG A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ARG A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ARG A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ARG A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ARG A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ARG A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ARG A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ARG A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 ARG A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 ARG A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD ARG A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 ARG A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 ARG A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 NE ARG A 2 11.737 2.344 -2.424 1.00 0.00 N +ATOM 24 HE ARG A 2 12.223 2.782 -1.655 1.00 0.00 H +ATOM 25 CZ ARG A 2 12.456 1.778 -3.389 1.00 0.00 C +ATOM 26 NH1 ARG A 2 11.889 1.182 -4.434 1.00 0.00 N +ATOM 27 HH11 ARG A 2 10.882 1.151 -4.509 1.00 0.00 H +ATOM 28 HH12 ARG A 2 12.468 0.762 -5.148 1.00 0.00 H +ATOM 29 NH2 ARG A 2 13.782 1.821 -3.287 1.00 0.00 N +ATOM 30 HH21 ARG A 2 14.209 2.274 -2.492 1.00 0.00 H +ATOM 31 HH22 ARG A 2 14.354 1.400 -4.004 1.00 0.00 H +ATOM 32 C ARG A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 33 O ARG A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 34 N LEU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.127 9.527 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 9.048 9.687 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.636 10.490 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.400 8.946 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.665 10.544 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 53 N PHE A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 54 H PHE A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 55 CA PHE A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 56 HA PHE A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 57 CB PHE A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 58 HB2 PHE A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 59 HB3 PHE A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 60 CG PHE A 4 15.935 6.769 -1.321 1.00 0.00 C +ATOM 61 CD1 PHE A 4 16.544 6.132 -2.410 1.00 0.00 C +ATOM 62 HD1 PHE A 4 15.930 5.688 -3.193 1.00 0.00 H +ATOM 63 CE1 PHE A 4 17.940 6.068 -2.492 1.00 0.00 C +ATOM 64 HE1 PHE A 4 18.413 5.573 -3.340 1.00 0.00 H +ATOM 65 CZ PHE A 4 18.727 6.639 -1.486 1.00 0.00 C +ATOM 66 HZ PHE A 4 19.814 6.589 -1.550 1.00 0.00 H +ATOM 67 CE2 PHE A 4 18.119 7.275 -0.397 1.00 0.00 C +ATOM 68 HE2 PHE A 4 18.733 7.720 0.386 1.00 0.00 H +ATOM 69 CD2 PHE A 4 16.723 7.340 -0.315 1.00 0.00 C +ATOM 70 HD2 PHE A 4 16.250 7.835 0.533 1.00 0.00 H +ATOM 71 C PHE A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 72 O PHE A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 73 OXT PHE A 4 15.737 8.924 0.070 1.00 0.00 O +TER 74 PHE A 4 +END diff --git a/4AA-large/train/GRSE-traj-arrays.npz b/4AA-large/train/GRSE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d8c854aaeb5f2448c71414f6806f086ab56f61d3 --- /dev/null +++ b/4AA-large/train/GRSE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1c5ff49669aa244f5ac992f4301b0720074b6dc9de52d69cfe1b9d4411d4d199 +size 100829785 diff --git a/4AA-large/train/GRSE-traj-state0.pdb b/4AA-large/train/GRSE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..29dc10577b7b1bd62eaacf24308080a499583a09 --- /dev/null +++ b/4AA-large/train/GRSE-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.556 1.443 -0.919 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.583 1.441 0.941 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ARG A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ARG A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ARG A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ARG A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ARG A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ARG A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ARG A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ARG A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 ARG A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 ARG A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD ARG A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 ARG A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 ARG A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 NE ARG A 2 11.737 2.344 -2.424 1.00 0.00 N +ATOM 24 HE ARG A 2 12.223 2.782 -1.655 1.00 0.00 H +ATOM 25 CZ ARG A 2 12.456 1.778 -3.389 1.00 0.00 C +ATOM 26 NH1 ARG A 2 11.889 1.182 -4.434 1.00 0.00 N +ATOM 27 HH11 ARG A 2 10.882 1.151 -4.509 1.00 0.00 H +ATOM 28 HH12 ARG A 2 12.468 0.762 -5.148 1.00 0.00 H +ATOM 29 NH2 ARG A 2 13.782 1.821 -3.287 1.00 0.00 N +ATOM 30 HH21 ARG A 2 14.209 2.274 -2.492 1.00 0.00 H +ATOM 31 HH22 ARG A 2 14.354 1.400 -4.004 1.00 0.00 H +ATOM 32 C ARG A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 33 O ARG A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 34 N SER A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 35 H SER A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 36 CA SER A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 37 HA SER A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 38 CB SER A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 39 HB2 SER A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 40 HB3 SER A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 41 OG SER A 3 10.494 8.684 1.197 1.00 0.00 O +ATOM 42 HG SER A 3 10.252 9.196 1.973 1.00 0.00 H +ATOM 43 C SER A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 44 O SER A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 45 N GLU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 46 H GLU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 47 CA GLU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 48 HA GLU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 49 CB GLU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 50 HB2 GLU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 51 HB3 GLU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 52 CG GLU A 4 15.939 6.841 -1.195 1.00 0.00 C +ATOM 53 HG2 GLU A 4 16.301 7.870 -1.186 1.00 0.00 H +ATOM 54 HG3 GLU A 4 16.282 6.328 -0.296 1.00 0.00 H +ATOM 55 CD GLU A 4 16.480 6.122 -2.429 1.00 0.00 C +ATOM 56 OE1 GLU A 4 16.696 6.822 -3.454 1.00 0.00 O +ATOM 57 OE2 GLU A 4 16.672 4.881 -2.334 1.00 0.00 O +ATOM 58 C GLU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 59 O GLU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 60 OXT GLU A 4 15.741 8.908 0.063 1.00 0.00 O +TER 61 GLU A 4 +END diff --git a/4AA-large/train/GRSL-traj-arrays.npz b/4AA-large/train/GRSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dc6137ad8881ba6c9476a1947f13ae818bdc419f --- /dev/null +++ b/4AA-large/train/GRSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b6a2cb02d1877c17cab94ff8e7e12254bcc0e528118bbf28dcb6d2c344a286ab +size 107478138 diff --git a/4AA-large/train/GRSL-traj-state0.pdb b/4AA-large/train/GRSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8f5cae09ea7f6f5e49eda94c7da331f395ceb747 --- /dev/null +++ b/4AA-large/train/GRSL-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.576 1.436 0.935 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.563 1.443 -0.925 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ARG A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ARG A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ARG A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ARG A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ARG A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ARG A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ARG A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ARG A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 ARG A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 ARG A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD ARG A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 ARG A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 ARG A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 NE ARG A 2 11.737 2.344 -2.424 1.00 0.00 N +ATOM 24 HE ARG A 2 12.223 2.782 -1.655 1.00 0.00 H +ATOM 25 CZ ARG A 2 12.456 1.778 -3.389 1.00 0.00 C +ATOM 26 NH1 ARG A 2 11.889 1.182 -4.434 1.00 0.00 N +ATOM 27 HH11 ARG A 2 10.882 1.151 -4.509 1.00 0.00 H +ATOM 28 HH12 ARG A 2 12.468 0.762 -5.148 1.00 0.00 H +ATOM 29 NH2 ARG A 2 13.782 1.821 -3.287 1.00 0.00 N +ATOM 30 HH21 ARG A 2 14.209 2.274 -2.492 1.00 0.00 H +ATOM 31 HH22 ARG A 2 14.354 1.400 -4.004 1.00 0.00 H +ATOM 32 C ARG A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 33 O ARG A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 34 N SER A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 35 H SER A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 36 CA SER A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 37 HA SER A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 38 CB SER A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 39 HB2 SER A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 40 HB3 SER A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 41 OG SER A 3 10.494 8.684 1.197 1.00 0.00 O +ATOM 42 HG SER A 3 10.252 9.196 1.973 1.00 0.00 H +ATOM 43 C SER A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 44 O SER A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 45 N LEU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 46 H LEU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 47 CA LEU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 48 HA LEU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 49 CB LEU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 50 HB2 LEU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 51 HB3 LEU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 52 CG LEU A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 53 HG LEU A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 54 CD1 LEU A 4 16.433 6.124 0.063 1.00 0.00 C +ATOM 55 HD11 LEU A 4 16.072 5.095 0.055 1.00 0.00 H +ATOM 56 HD12 LEU A 4 17.523 6.126 0.090 1.00 0.00 H +ATOM 57 HD13 LEU A 4 16.047 6.636 0.944 1.00 0.00 H +ATOM 58 CD2 LEU A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 59 HD21 LEU A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 60 HD22 LEU A 4 17.584 6.125 -2.400 1.00 0.00 H +ATOM 61 HD23 LEU A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 62 C LEU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 63 O LEU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 64 OXT LEU A 4 15.742 8.918 0.053 1.00 0.00 O +TER 65 LEU A 4 +END diff --git a/4AA-large/train/GSMF-traj-arrays.npz b/4AA-large/train/GSMF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e85fa88e003bd67bb5e0742bc2e9c0295f6873f1 --- /dev/null +++ b/4AA-large/train/GSMF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e9471348f0aaaf1002e33b396bd7d55d0cb911bb10c79f1c6ac8ed070ebe1d39 +size 97350538 diff --git a/4AA-large/train/GSMF-traj-state0.pdb b/4AA-large/train/GSMF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..be0d318252268ef2188a563624c021bb87279125 --- /dev/null +++ b/4AA-large/train/GSMF-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.570 1.437 -0.930 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.576 1.436 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N SER A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H SER A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA SER A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA SER A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB SER A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 SER A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 SER A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 OG SER A 2 9.622 3.079 -1.197 1.00 0.00 O +ATOM 18 HG SER A 2 9.962 2.627 -1.973 1.00 0.00 H +ATOM 19 C SER A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 20 O SER A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 21 N MET A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 22 H MET A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 23 CA MET A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 24 HA MET A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 25 CB MET A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 26 HB2 MET A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 27 HB3 MET A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 28 CG MET A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 29 HG2 MET A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 30 HG3 MET A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 31 SD MET A 3 10.093 9.746 2.652 1.00 0.00 S +ATOM 32 CE MET A 3 11.047 11.216 2.341 1.00 0.00 C +ATOM 33 HE1 MET A 3 10.733 11.661 1.397 1.00 0.00 H +ATOM 34 HE2 MET A 3 10.888 11.930 3.149 1.00 0.00 H +ATOM 35 HE3 MET A 3 12.105 10.959 2.287 1.00 0.00 H +ATOM 36 C MET A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 37 O MET A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 38 N PHE A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 39 H PHE A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 40 CA PHE A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 41 HA PHE A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 42 CB PHE A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 43 HB2 PHE A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 44 HB3 PHE A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 45 CG PHE A 4 15.935 6.769 -1.321 1.00 0.00 C +ATOM 46 CD1 PHE A 4 16.544 6.132 -2.410 1.00 0.00 C +ATOM 47 HD1 PHE A 4 15.930 5.688 -3.193 1.00 0.00 H +ATOM 48 CE1 PHE A 4 17.940 6.068 -2.492 1.00 0.00 C +ATOM 49 HE1 PHE A 4 18.413 5.573 -3.340 1.00 0.00 H +ATOM 50 CZ PHE A 4 18.727 6.639 -1.486 1.00 0.00 C +ATOM 51 HZ PHE A 4 19.814 6.589 -1.550 1.00 0.00 H +ATOM 52 CE2 PHE A 4 18.119 7.275 -0.397 1.00 0.00 C +ATOM 53 HE2 PHE A 4 18.733 7.720 0.386 1.00 0.00 H +ATOM 54 CD2 PHE A 4 16.723 7.340 -0.315 1.00 0.00 C +ATOM 55 HD2 PHE A 4 16.250 7.835 0.533 1.00 0.00 H +ATOM 56 C PHE A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 57 O PHE A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 58 OXT PHE A 4 15.737 8.920 0.059 1.00 0.00 O +TER 59 PHE A 4 +END diff --git a/4AA-large/train/GSND-traj-arrays.npz b/4AA-large/train/GSND-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f815c61807ae65bda4c65dc207ac1ffe07be9f65 --- /dev/null +++ b/4AA-large/train/GSND-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c5e7c559e1a80bb341fe36944c546ec16542d2d984aca93ab38a70f5450440ae +size 79057991 diff --git a/4AA-large/train/GSND-traj-state0.pdb b/4AA-large/train/GSND-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..251ad59d0009d0fe28745f5d5d4f0dcb19f985fb --- /dev/null +++ b/4AA-large/train/GSND-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.561 1.436 0.922 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.584 1.440 -0.941 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N SER A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H SER A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA SER A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA SER A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB SER A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 SER A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 SER A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 OG SER A 2 9.622 3.079 -1.197 1.00 0.00 O +ATOM 18 HG SER A 2 9.962 2.627 -1.973 1.00 0.00 H +ATOM 19 C SER A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 20 O SER A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 21 N ASN A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 22 H ASN A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 23 CA ASN A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 24 HA ASN A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 25 CB ASN A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 26 HB2 ASN A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 27 HB3 ASN A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 28 CG ASN A 3 10.518 8.776 1.232 1.00 0.00 C +ATOM 29 OD1 ASN A 3 11.273 9.090 0.315 1.00 0.00 O +ATOM 30 ND2 ASN A 3 10.259 9.580 2.266 1.00 0.00 N +ATOM 31 HD21 ASN A 3 10.693 10.491 2.315 1.00 0.00 H +ATOM 32 HD22 ASN A 3 9.630 9.274 2.994 1.00 0.00 H +ATOM 33 C ASN A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 34 O ASN A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 35 N ASP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 36 H ASP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 37 CA ASP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 38 HA ASP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 39 CB ASP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 40 HB2 ASP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 41 HB3 ASP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 42 CG ASP A 4 15.956 6.841 -1.195 1.00 0.00 C +ATOM 43 OD1 ASP A 4 16.520 5.872 -0.620 1.00 0.00 O +ATOM 44 OD2 ASP A 4 16.544 7.813 -1.741 1.00 0.00 O +ATOM 45 C ASP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 46 O ASP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 47 OXT ASP A 4 15.739 8.919 0.084 1.00 0.00 O +TER 48 ASP A 4 +END diff --git a/4AA-large/train/GSPS-traj-arrays.npz b/4AA-large/train/GSPS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e81d43a7ac98c221ad57d9f2698178aee48b24fc --- /dev/null +++ b/4AA-large/train/GSPS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:05f36202e181a5f6a3cca20acd35a53d1d01a1739550c34c7eb63b6af59843ff +size 77443735 diff --git a/4AA-large/train/GSPS-traj-state0.pdb b/4AA-large/train/GSPS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a089a481602f0f86e2216458c5465996c1de31a9 --- /dev/null +++ b/4AA-large/train/GSPS-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.575 1.434 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.569 1.437 -0.929 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N SER A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H SER A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA SER A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA SER A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB SER A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 SER A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 SER A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 OG SER A 2 9.622 3.079 -1.197 1.00 0.00 O +ATOM 18 HG SER A 2 9.962 2.627 -1.973 1.00 0.00 H +ATOM 19 C SER A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 20 O SER A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 21 N PRO A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 22 CD PRO A 3 10.419 4.150 0.000 1.00 0.00 C +ATOM 23 HD2 PRO A 3 10.505 3.760 -1.014 1.00 0.00 H +ATOM 24 HD3 PRO A 3 9.997 3.382 0.649 1.00 0.00 H +ATOM 25 CG PRO A 3 11.717 4.690 0.522 1.00 0.00 C +ATOM 26 HG2 PRO A 3 12.540 4.220 -0.016 1.00 0.00 H +ATOM 27 HG3 PRO A 3 11.809 4.474 1.586 1.00 0.00 H +ATOM 28 CB PRO A 3 11.677 6.179 0.276 1.00 0.00 C +ATOM 29 HB2 PRO A 3 12.301 6.418 -0.586 1.00 0.00 H +ATOM 30 HB3 PRO A 3 12.058 6.699 1.155 1.00 0.00 H +ATOM 31 CA PRO A 3 10.208 6.610 0.000 1.00 0.00 C +ATOM 32 HA PRO A 3 9.949 7.190 0.886 1.00 0.00 H +ATOM 33 C PRO A 3 9.854 7.406 -1.248 1.00 0.00 C +ATOM 34 O PRO A 3 9.049 6.961 -2.064 1.00 0.00 O +ATOM 35 N SER A 4 10.458 8.587 -1.396 1.00 0.00 N +ATOM 36 H SER A 4 11.113 8.910 -0.698 1.00 0.00 H +ATOM 37 CA SER A 4 10.206 9.438 -2.541 1.00 0.00 C +ATOM 38 HA SER A 4 10.477 8.909 -3.455 1.00 0.00 H +ATOM 39 CB SER A 4 8.734 9.827 -2.622 1.00 0.00 C +ATOM 40 HB2 SER A 4 8.125 8.927 -2.716 1.00 0.00 H +ATOM 41 HB3 SER A 4 8.449 10.365 -1.718 1.00 0.00 H +ATOM 42 OG SER A 4 8.524 10.664 -3.762 1.00 0.00 O +ATOM 43 HG SER A 4 7.597 10.909 -3.813 1.00 0.00 H +ATOM 44 C SER A 4 11.022 10.720 -2.461 1.00 0.00 C +ATOM 45 O SER A 4 11.773 10.923 -1.510 1.00 0.00 O +ATOM 46 OXT SER A 4 10.804 11.419 -3.522 1.00 0.00 O +TER 47 SER A 4 +END diff --git a/4AA-large/train/GTAQ-traj-arrays.npz b/4AA-large/train/GTAQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0c6eea3b6f17fe45d364700b4a82cfbf2270d612 --- /dev/null +++ b/4AA-large/train/GTAQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:937b82f7902b0877adfe0082874e5d8e2d416fdab4ff3d6433eeed9a477ba179 +size 85794306 diff --git a/4AA-large/train/GTAQ-traj-state0.pdb b/4AA-large/train/GTAQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ca1c2d82078244562a1bfa3173c84e2351b36056 --- /dev/null +++ b/4AA-large/train/GTAQ-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.581 1.434 0.939 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.556 1.437 -0.919 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N ALA A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H ALA A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA ALA A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA ALA A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB ALA A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 32 C ALA A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 33 O ALA A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 34 N GLN A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 35 H GLN A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 36 CA GLN A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 37 HA GLN A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 38 CB GLN A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 39 HB2 GLN A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 40 HB3 GLN A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 41 CG GLN A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 42 HG2 GLN A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 43 HG3 GLN A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 44 CD GLN A 4 16.534 6.132 -2.410 1.00 0.00 C +ATOM 45 OE1 GLN A 4 15.792 5.649 -3.263 1.00 0.00 O +ATOM 46 NE2 GLN A 4 17.865 6.071 -2.488 1.00 0.00 N +ATOM 47 HE21 GLN A 4 18.301 5.612 -3.275 1.00 0.00 H +ATOM 48 HE22 GLN A 4 18.430 6.484 -1.760 1.00 0.00 H +ATOM 49 C GLN A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 50 O GLN A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 51 OXT GLN A 4 15.741 8.906 0.066 1.00 0.00 O +TER 52 GLN A 4 +END diff --git a/4AA-large/train/GTCP-traj-arrays.npz b/4AA-large/train/GTCP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..caf6f2ff9636d851622150d2b51943516ef1b552 --- /dev/null +++ b/4AA-large/train/GTCP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6cb6a4a0caf3382b4e935a314edc14d7cf623ecf976ca15a70df74351ac0f1bc +size 82410887 diff --git a/4AA-large/train/GTCP-traj-state0.pdb b/4AA-large/train/GTCP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b4384f4a9d0c436bff866deed1f5935d969b541d --- /dev/null +++ b/4AA-large/train/GTCP-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.557 1.435 -0.919 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.580 1.436 0.938 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N CYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H CYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA CYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA CYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB CYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 CYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 CYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 SG CYS A 3 10.577 9.062 1.366 1.00 0.00 S +ATOM 32 HG CYS A 3 9.997 9.387 2.518 1.00 0.00 H +ATOM 33 C CYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 34 O CYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 35 N PRO A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 36 CD PRO A 4 11.813 8.890 0.000 1.00 0.00 C +ATOM 37 HD2 PRO A 4 11.509 9.148 1.014 1.00 0.00 H +ATOM 38 HD3 PRO A 4 10.937 8.875 -0.649 1.00 0.00 H +ATOM 39 CG PRO A 4 12.896 9.786 -0.522 1.00 0.00 C +ATOM 40 HG2 PRO A 4 12.864 10.733 0.016 1.00 0.00 H +ATOM 41 HG3 PRO A 4 12.748 9.969 -1.586 1.00 0.00 H +ATOM 42 CB PRO A 4 14.195 9.056 -0.276 1.00 0.00 C +ATOM 43 HB2 PRO A 4 14.697 9.497 0.586 1.00 0.00 H +ATOM 44 HB3 PRO A 4 14.832 9.151 -1.155 1.00 0.00 H +ATOM 45 CA PRO A 4 13.891 7.556 0.000 1.00 0.00 C +ATOM 46 HA PRO A 4 14.283 7.056 -0.886 1.00 0.00 H +ATOM 47 C PRO A 4 14.430 6.872 1.248 1.00 0.00 C +ATOM 48 O PRO A 4 13.661 6.367 2.064 1.00 0.00 O +ATOM 49 OXT PRO A 4 15.716 6.943 1.227 1.00 0.00 O +TER 50 PRO A 4 +END diff --git a/4AA-large/train/GTDC-traj-arrays.npz b/4AA-large/train/GTDC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1a201f0955007ca13660375018f881a6e4fec0ca --- /dev/null +++ b/4AA-large/train/GTDC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ca142300520ff0f686adc129ae79de5855240f9131976b88a1fe07214dc365d8 +size 79079744 diff --git a/4AA-large/train/GTDC-traj-state0.pdb b/4AA-large/train/GTDC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..00dc241f62b4fe7d17d6648beaefd595abae4f79 --- /dev/null +++ b/4AA-large/train/GTDC-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.578 1.433 0.936 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.552 1.444 -0.916 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N ASP A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H ASP A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA ASP A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA ASP A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB ASP A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 ASP A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 ASP A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 CG ASP A 3 10.539 8.770 1.195 1.00 0.00 C +ATOM 32 OD1 ASP A 3 9.945 9.721 0.620 1.00 0.00 O +ATOM 33 OD2 ASP A 3 11.673 8.837 1.741 1.00 0.00 O +ATOM 34 C ASP A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 35 O ASP A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 36 N CYS A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 37 H CYS A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 38 CA CYS A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 39 HA CYS A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 40 CB CYS A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 41 HB2 CYS A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 42 HB3 CYS A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 43 SG CYS A 4 16.232 6.739 -1.366 1.00 0.00 S +ATOM 44 HG CYS A 4 16.249 6.074 -2.518 1.00 0.00 H +ATOM 45 C CYS A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 46 O CYS A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 47 OXT CYS A 4 15.741 8.904 0.031 1.00 0.00 O +TER 48 CYS A 4 +END diff --git a/4AA-large/train/GTEA-traj-arrays.npz b/4AA-large/train/GTEA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bb5b7d7f842b45f7e420d7afa8df5166b838744c --- /dev/null +++ b/4AA-large/train/GTEA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a686ec0b8c2b6fbb613b5f00d0afb4043e6019006012e3511228955fa8e6f9b1 +size 82366127 diff --git a/4AA-large/train/GTEA-traj-state0.pdb b/4AA-large/train/GTEA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..25ee353431249f7af5b111693e231a4a433a9834 --- /dev/null +++ b/4AA-large/train/GTEA-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.441 0.699 -0.003 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.309 2.208 0.009 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N GLU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H GLU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA GLU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA GLU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB GLU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 GLU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 GLU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 CG GLU A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 32 HG2 GLU A 3 11.609 8.596 1.186 1.00 0.00 H +ATOM 33 HG3 GLU A 3 10.237 9.298 0.296 1.00 0.00 H +ATOM 34 CD GLU A 3 10.147 9.569 2.429 1.00 0.00 C +ATOM 35 OE1 GLU A 3 10.867 9.434 3.454 1.00 0.00 O +ATOM 36 OE2 GLU A 3 9.139 10.318 2.334 1.00 0.00 O +ATOM 37 C GLU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 38 O GLU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 39 N ALA A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 40 H ALA A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 41 CA ALA A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 42 HA ALA A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 43 CB ALA A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 44 HB1 ALA A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 45 HB2 ALA A 4 15.519 6.840 -1.206 1.00 0.00 H +ATOM 46 HB3 ALA A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 47 C ALA A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 48 O ALA A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 49 OXT ALA A 4 15.741 8.890 0.007 1.00 0.00 O +TER 50 ALA A 4 +END diff --git a/4AA-large/train/GTER-traj-arrays.npz b/4AA-large/train/GTER-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..aef18004d7407d90f9c525ba7d9c3bbbfb75cf59 --- /dev/null +++ b/4AA-large/train/GTER-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2b690738fdc9b5fccd1e069cdf7344fdd4669d9af065973f4ec0cf5e4c06f0c3 +size 105715638 diff --git a/4AA-large/train/GTER-traj-state0.pdb b/4AA-large/train/GTER-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4176cfeed3b1cee8d881e6ad394222e6ee47b089 --- /dev/null +++ b/4AA-large/train/GTER-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.579 1.430 0.937 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.553 1.439 -0.916 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N GLU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H GLU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA GLU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA GLU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB GLU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 GLU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 GLU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 CG GLU A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 32 HG2 GLU A 3 11.609 8.596 1.186 1.00 0.00 H +ATOM 33 HG3 GLU A 3 10.237 9.298 0.296 1.00 0.00 H +ATOM 34 CD GLU A 3 10.147 9.569 2.429 1.00 0.00 C +ATOM 35 OE1 GLU A 3 10.867 9.434 3.454 1.00 0.00 O +ATOM 36 OE2 GLU A 3 9.139 10.318 2.334 1.00 0.00 O +ATOM 37 C GLU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 38 O GLU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 39 N ARG A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 40 H ARG A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 41 CA ARG A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 42 HA ARG A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 43 CB ARG A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 44 HB2 ARG A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 45 HB3 ARG A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 46 CG ARG A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 47 HG2 ARG A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 48 HG3 ARG A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 49 CD ARG A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 50 HD2 ARG A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 51 HD3 ARG A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 52 NE ARG A 4 17.974 6.107 -2.425 1.00 0.00 N +ATOM 53 HE ARG A 4 18.460 6.545 -1.655 1.00 0.00 H +ATOM 54 CZ ARG A 4 18.694 5.541 -3.389 1.00 0.00 C +ATOM 55 NH1 ARG A 4 18.126 4.944 -4.434 1.00 0.00 N +ATOM 56 HH11 ARG A 4 17.120 4.914 -4.509 1.00 0.00 H +ATOM 57 HH12 ARG A 4 18.705 4.525 -5.148 1.00 0.00 H +ATOM 58 NH2 ARG A 4 20.019 5.584 -3.287 1.00 0.00 N +ATOM 59 HH21 ARG A 4 20.447 6.037 -2.492 1.00 0.00 H +ATOM 60 HH22 ARG A 4 20.592 5.162 -4.004 1.00 0.00 H +ATOM 61 C ARG A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 62 O ARG A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 63 OXT ARG A 4 15.741 8.908 0.050 1.00 0.00 O +TER 64 ARG A 4 +END diff --git a/4AA-large/train/GTFK-traj-arrays.npz b/4AA-large/train/GTFK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3bbf3866fffab3b31a1c8405dcdfca2db03111b9 --- /dev/null +++ b/4AA-large/train/GTFK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:581f91e4eb595d023829bdce1391533d3bef0bf37fd3ee836e97474cb4bf84b0 +size 110685870 diff --git a/4AA-large/train/GTFK-traj-state0.pdb b/4AA-large/train/GTFK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..43dcc662f11b39e26b33149b2454a491889657d1 --- /dev/null +++ b/4AA-large/train/GTFK-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.559 1.440 -0.922 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.441 0.935 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N PHE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H PHE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA PHE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA PHE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB PHE A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 PHE A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 PHE A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 CG PHE A 3 10.465 8.786 1.321 1.00 0.00 C +ATOM 32 CD1 PHE A 3 10.186 9.620 2.410 1.00 0.00 C +ATOM 33 HD1 PHE A 3 9.506 9.285 3.193 1.00 0.00 H +ATOM 34 CE1 PHE A 3 10.780 10.885 2.492 1.00 0.00 C +ATOM 35 HE1 PHE A 3 10.563 11.535 3.340 1.00 0.00 H +ATOM 36 CZ PHE A 3 11.653 11.316 1.486 1.00 0.00 C +ATOM 37 HZ PHE A 3 12.115 12.301 1.550 1.00 0.00 H +ATOM 38 CE2 PHE A 3 11.932 10.481 0.397 1.00 0.00 C +ATOM 39 HE2 PHE A 3 12.611 10.816 -0.386 1.00 0.00 H +ATOM 40 CD2 PHE A 3 11.338 9.216 0.315 1.00 0.00 C +ATOM 41 HD2 PHE A 3 11.555 8.566 -0.533 1.00 0.00 H +ATOM 42 C PHE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 43 O PHE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 44 N LYS A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 45 H LYS A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 46 CA LYS A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 47 HA LYS A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 48 CB LYS A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 49 HB2 LYS A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 50 HB3 LYS A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 51 CG LYS A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 52 HG2 LYS A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 53 HG3 LYS A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 54 CD LYS A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 55 HD2 LYS A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 56 HD3 LYS A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 57 CE LYS A 4 18.019 6.126 -2.389 1.00 0.00 C +ATOM 58 HE2 LYS A 4 18.381 7.155 -2.380 1.00 0.00 H +ATOM 59 HE3 LYS A 4 18.362 5.613 -1.491 1.00 0.00 H +ATOM 60 NZ LYS A 4 18.540 5.434 -3.577 1.00 0.00 N +ATOM 61 HZ1 LYS A 4 18.222 5.910 -4.410 1.00 0.00 H +ATOM 62 HZ2 LYS A 4 19.549 5.436 -3.552 1.00 0.00 H +ATOM 63 HZ3 LYS A 4 18.205 4.481 -3.585 1.00 0.00 H +ATOM 64 C LYS A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 65 O LYS A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 66 OXT LYS A 4 15.742 8.909 0.025 1.00 0.00 O +TER 67 LYS A 4 +END diff --git a/4AA-large/train/GTHP-traj-arrays.npz b/4AA-large/train/GTHP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..96eff886787a2f7ee1e6b7fea36a9ed5e651342f --- /dev/null +++ b/4AA-large/train/GTHP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1d25682c52b7184ba2c3e95227f5f5ae0c26c4440af2266fd5fb069f2e1445da +size 92332984 diff --git a/4AA-large/train/GTHP-traj-state0.pdb b/4AA-large/train/GTHP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d4e6af300227014db02a59b87206baeecf0b35c2 --- /dev/null +++ b/4AA-large/train/GTHP-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.569 1.435 0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.567 1.434 -0.927 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N HIS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H HIS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA HIS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA HIS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB HIS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 HIS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 HIS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 CG HIS A 3 10.465 8.786 1.321 1.00 0.00 C +ATOM 32 ND1 HIS A 3 10.217 9.648 2.383 1.00 0.00 N +ATOM 33 CE1 HIS A 3 10.912 10.752 2.183 1.00 0.00 C +ATOM 34 HE1 HIS A 3 10.861 11.567 2.905 1.00 0.00 H +ATOM 35 NE2 HIS A 3 11.581 10.638 1.062 1.00 0.00 N +ATOM 36 HE2 HIS A 3 12.192 11.344 0.677 1.00 0.00 H +ATOM 37 CD2 HIS A 3 11.331 9.428 0.492 1.00 0.00 C +ATOM 38 HD2 HIS A 3 11.806 9.161 -0.451 1.00 0.00 H +ATOM 39 C HIS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 40 O HIS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 41 N PRO A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 42 CD PRO A 4 11.813 8.890 0.000 1.00 0.00 C +ATOM 43 HD2 PRO A 4 11.509 9.148 1.014 1.00 0.00 H +ATOM 44 HD3 PRO A 4 10.937 8.875 -0.649 1.00 0.00 H +ATOM 45 CG PRO A 4 12.896 9.786 -0.522 1.00 0.00 C +ATOM 46 HG2 PRO A 4 12.864 10.733 0.016 1.00 0.00 H +ATOM 47 HG3 PRO A 4 12.748 9.969 -1.586 1.00 0.00 H +ATOM 48 CB PRO A 4 14.195 9.056 -0.276 1.00 0.00 C +ATOM 49 HB2 PRO A 4 14.697 9.497 0.586 1.00 0.00 H +ATOM 50 HB3 PRO A 4 14.832 9.151 -1.155 1.00 0.00 H +ATOM 51 CA PRO A 4 13.891 7.556 0.000 1.00 0.00 C +ATOM 52 HA PRO A 4 14.283 7.056 -0.886 1.00 0.00 H +ATOM 53 C PRO A 4 14.430 6.872 1.248 1.00 0.00 C +ATOM 54 O PRO A 4 13.661 6.367 2.064 1.00 0.00 O +ATOM 55 OXT PRO A 4 15.717 6.937 1.226 1.00 0.00 O +TER 56 PRO A 4 +END diff --git a/4AA-large/train/GTKK-traj-arrays.npz b/4AA-large/train/GTKK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..02ea18f96f5409f76fba4c14871c8281130f12c1 --- /dev/null +++ b/4AA-large/train/GTKK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5e101d60e470d33e472ad3db0a039f14832655962ece9c65c146e3f9d91d71e3 +size 114026892 diff --git a/4AA-large/train/GTKK-traj-state0.pdb b/4AA-large/train/GTKK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3c58dcdf211ffaa800b606e8266e20b512c9e2d0 --- /dev/null +++ b/4AA-large/train/GTKK-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.558 1.435 -0.920 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.434 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N LYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H LYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA LYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA LYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB LYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 LYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 LYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 CG LYS A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 32 HG2 LYS A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 33 HG3 LYS A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 34 CD LYS A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 35 HD2 LYS A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 36 HD3 LYS A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 37 CE LYS A 3 10.869 10.928 2.389 1.00 0.00 C +ATOM 38 HE2 LYS A 3 11.947 10.769 2.380 1.00 0.00 H +ATOM 39 HE3 LYS A 3 10.575 11.471 1.491 1.00 0.00 H +ATOM 40 NZ LYS A 3 10.499 11.712 3.577 1.00 0.00 N +ATOM 41 HZ1 LYS A 3 10.772 11.209 4.410 1.00 0.00 H +ATOM 42 HZ2 LYS A 3 10.972 12.604 3.552 1.00 0.00 H +ATOM 43 HZ3 LYS A 3 9.500 11.860 3.585 1.00 0.00 H +ATOM 44 C LYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 45 O LYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 46 N LYS A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 47 H LYS A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 48 CA LYS A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 49 HA LYS A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 50 CB LYS A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 51 HB2 LYS A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 52 HB3 LYS A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 53 CG LYS A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 54 HG2 LYS A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 55 HG3 LYS A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 56 CD LYS A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 57 HD2 LYS A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 58 HD3 LYS A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 59 CE LYS A 4 18.019 6.126 -2.389 1.00 0.00 C +ATOM 60 HE2 LYS A 4 18.381 7.155 -2.380 1.00 0.00 H +ATOM 61 HE3 LYS A 4 18.362 5.613 -1.491 1.00 0.00 H +ATOM 62 NZ LYS A 4 18.540 5.434 -3.577 1.00 0.00 N +ATOM 63 HZ1 LYS A 4 18.222 5.910 -4.410 1.00 0.00 H +ATOM 64 HZ2 LYS A 4 19.549 5.436 -3.552 1.00 0.00 H +ATOM 65 HZ3 LYS A 4 18.205 4.481 -3.585 1.00 0.00 H +ATOM 66 C LYS A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 67 O LYS A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 68 OXT LYS A 4 15.741 8.908 0.042 1.00 0.00 O +TER 69 LYS A 4 +END diff --git a/4AA-large/train/GTKL-traj-arrays.npz b/4AA-large/train/GTKL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c052acacd7e3474ce2346c70aef453c7e55c008a --- /dev/null +++ b/4AA-large/train/GTKL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5f1b95609f661b8c3047a152a91cc2b39d5532a11d5eb6bd68750e9bdc6066f8 +size 109006793 diff --git a/4AA-large/train/GTKL-traj-state0.pdb b/4AA-large/train/GTKL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..623c7853b5a58f962f09cb53544784305644289b --- /dev/null +++ b/4AA-large/train/GTKL-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.581 1.436 0.939 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.557 1.436 -0.919 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N LYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H LYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA LYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA LYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB LYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 LYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 LYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 CG LYS A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 32 HG2 LYS A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 33 HG3 LYS A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 34 CD LYS A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 35 HD2 LYS A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 36 HD3 LYS A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 37 CE LYS A 3 10.869 10.928 2.389 1.00 0.00 C +ATOM 38 HE2 LYS A 3 11.947 10.769 2.380 1.00 0.00 H +ATOM 39 HE3 LYS A 3 10.575 11.471 1.491 1.00 0.00 H +ATOM 40 NZ LYS A 3 10.499 11.712 3.577 1.00 0.00 N +ATOM 41 HZ1 LYS A 3 10.772 11.209 4.410 1.00 0.00 H +ATOM 42 HZ2 LYS A 3 10.972 12.604 3.552 1.00 0.00 H +ATOM 43 HZ3 LYS A 3 9.500 11.860 3.585 1.00 0.00 H +ATOM 44 C LYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 45 O LYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 46 N LEU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 47 H LEU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 48 CA LEU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 49 HA LEU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 50 CB LEU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 51 HB2 LEU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 52 HB3 LEU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 53 CG LEU A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 54 HG LEU A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 55 CD1 LEU A 4 16.433 6.124 0.063 1.00 0.00 C +ATOM 56 HD11 LEU A 4 16.072 5.095 0.055 1.00 0.00 H +ATOM 57 HD12 LEU A 4 17.523 6.126 0.090 1.00 0.00 H +ATOM 58 HD13 LEU A 4 16.047 6.636 0.944 1.00 0.00 H +ATOM 59 CD2 LEU A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 60 HD21 LEU A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 61 HD22 LEU A 4 17.584 6.125 -2.400 1.00 0.00 H +ATOM 62 HD23 LEU A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 63 C LEU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 64 O LEU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 65 OXT LEU A 4 15.742 8.918 0.036 1.00 0.00 O +TER 66 LEU A 4 +END diff --git a/4AA-large/train/GTRA-traj-arrays.npz b/4AA-large/train/GTRA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..25d9eb88a7752739d1bf10c9389b8660b4410a43 --- /dev/null +++ b/4AA-large/train/GTRA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a248a0608499cd77bd35c84abdafbf840d1776a60ed12de5f49ce8ecaf10ec2 +size 97295401 diff --git a/4AA-large/train/GTRA-traj-state0.pdb b/4AA-large/train/GTRA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8b839fb256da390cc4a2dc2b978067030358089f --- /dev/null +++ b/4AA-large/train/GTRA-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.577 1.432 0.935 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.555 1.447 -0.919 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N ARG A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H ARG A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA ARG A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA ARG A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB ARG A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 ARG A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 ARG A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 CG ARG A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 32 HG2 ARG A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 33 HG3 ARG A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 34 CD ARG A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 35 HD2 ARG A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 36 HD3 ARG A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 37 NE ARG A 3 10.830 10.898 2.424 1.00 0.00 N +ATOM 38 HE ARG A 3 11.445 11.123 1.655 1.00 0.00 H +ATOM 39 CZ ARG A 3 10.665 11.798 3.389 1.00 0.00 C +ATOM 40 NH1 ARG A 3 9.873 11.575 4.434 1.00 0.00 N +ATOM 41 HH11 ARG A 3 9.376 10.699 4.509 1.00 0.00 H +ATOM 42 HH12 ARG A 3 9.772 12.282 5.148 1.00 0.00 H +ATOM 43 NH2 ARG A 3 11.321 12.951 3.287 1.00 0.00 N +ATOM 44 HH21 ARG A 3 11.922 13.118 2.492 1.00 0.00 H +ATOM 45 HH22 ARG A 3 11.216 13.654 4.004 1.00 0.00 H +ATOM 46 C ARG A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 47 O ARG A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 48 N ALA A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 49 H ALA A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 50 CA ALA A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 51 HA ALA A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 52 CB ALA A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 53 HB1 ALA A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 54 HB2 ALA A 4 15.519 6.840 -1.206 1.00 0.00 H +ATOM 55 HB3 ALA A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 56 C ALA A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 57 O ALA A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 58 OXT ALA A 4 15.741 8.889 -0.002 1.00 0.00 O +TER 59 ALA A 4 +END diff --git a/4AA-large/train/GTTG-traj-arrays.npz b/4AA-large/train/GTTG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2d29083a55f524daffefaa71fe5a9b92d53dedf0 --- /dev/null +++ b/4AA-large/train/GTTG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ddb9dd276565be70a945f27384218c99827f3f77bd39fa8776a7163e3d410e99 +size 75767298 diff --git a/4AA-large/train/GTTG-traj-state0.pdb b/4AA-large/train/GTTG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5fce23b8d5d39f3c242eef332c6651f78d571e92 --- /dev/null +++ b/4AA-large/train/GTTG-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.556 1.443 -0.919 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.580 1.430 0.937 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N THR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H THR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA THR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA THR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB THR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB THR A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 30 CG2 THR A 3 8.316 7.645 1.244 1.00 0.00 C +ATOM 31 HG21 THR A 3 7.805 6.683 1.271 1.00 0.00 H +ATOM 32 HG22 THR A 3 8.041 8.226 2.125 1.00 0.00 H +ATOM 33 HG23 THR A 3 8.021 8.187 0.346 1.00 0.00 H +ATOM 34 OG1 THR A 3 10.210 6.710 2.411 1.00 0.00 O +ATOM 35 HG1 THR A 3 9.969 7.222 3.187 1.00 0.00 H +ATOM 36 C THR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 37 O THR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 38 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 39 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 40 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 41 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 42 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 43 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 44 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 45 OXT GLY A 4 15.721 8.896 -0.002 1.00 0.00 O +TER 46 GLY A 4 +END diff --git a/4AA-large/train/GVER-traj-arrays.npz b/4AA-large/train/GVER-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2400ce096a98830c86bbc1a0f3365bc52b315c87 --- /dev/null +++ b/4AA-large/train/GVER-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7dfa686ce35298219bbc30bd0d4e715b16689451e291d45b1a357da2f1ae0baf +size 109039159 diff --git a/4AA-large/train/GVER-traj-state0.pdb b/4AA-large/train/GVER-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f858c14bd75421a877adfa36d567f99cf6e0cf60 --- /dev/null +++ b/4AA-large/train/GVER-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.565 1.428 -0.925 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.580 1.441 0.939 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N VAL A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H VAL A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA VAL A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA VAL A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB VAL A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB VAL A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 CG1 VAL A 2 7.713 3.793 -2.490 1.00 0.00 C +ATOM 17 HG11 VAL A 2 8.074 4.822 -2.481 1.00 0.00 H +ATOM 18 HG12 VAL A 2 8.099 3.281 -3.371 1.00 0.00 H +ATOM 19 HG13 VAL A 2 6.623 3.791 -2.517 1.00 0.00 H +ATOM 20 CG2 VAL A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 21 HG21 VAL A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 22 HG22 VAL A 2 10.103 2.566 -2.075 1.00 0.00 H +ATOM 23 HG23 VAL A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 24 C VAL A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 25 O VAL A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 26 N GLU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 27 H GLU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 28 CA GLU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 29 HA GLU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 30 CB GLU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 31 HB2 GLU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 32 HB3 GLU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 33 CG GLU A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 34 HG2 GLU A 3 11.609 8.596 1.186 1.00 0.00 H +ATOM 35 HG3 GLU A 3 10.237 9.298 0.296 1.00 0.00 H +ATOM 36 CD GLU A 3 10.147 9.569 2.429 1.00 0.00 C +ATOM 37 OE1 GLU A 3 10.867 9.434 3.454 1.00 0.00 O +ATOM 38 OE2 GLU A 3 9.139 10.318 2.334 1.00 0.00 O +ATOM 39 C GLU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 40 O GLU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 41 N ARG A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 42 H ARG A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 43 CA ARG A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 44 HA ARG A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 45 CB ARG A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 46 HB2 ARG A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 47 HB3 ARG A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 48 CG ARG A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 49 HG2 ARG A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 50 HG3 ARG A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 51 CD ARG A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 52 HD2 ARG A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 53 HD3 ARG A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 54 NE ARG A 4 17.974 6.107 -2.425 1.00 0.00 N +ATOM 55 HE ARG A 4 18.460 6.545 -1.655 1.00 0.00 H +ATOM 56 CZ ARG A 4 18.694 5.541 -3.389 1.00 0.00 C +ATOM 57 NH1 ARG A 4 18.126 4.944 -4.434 1.00 0.00 N +ATOM 58 HH11 ARG A 4 17.120 4.914 -4.509 1.00 0.00 H +ATOM 59 HH12 ARG A 4 18.705 4.525 -5.148 1.00 0.00 H +ATOM 60 NH2 ARG A 4 20.019 5.584 -3.287 1.00 0.00 N +ATOM 61 HH21 ARG A 4 20.447 6.037 -2.492 1.00 0.00 H +ATOM 62 HH22 ARG A 4 20.592 5.162 -4.004 1.00 0.00 H +ATOM 63 C ARG A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 64 O ARG A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 65 OXT ARG A 4 15.741 8.908 0.050 1.00 0.00 O +TER 66 ARG A 4 +END diff --git a/4AA-large/train/GVES-traj-arrays.npz b/4AA-large/train/GVES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6d85b5ade29fda560206a9cee0fe844ad8f70e7b --- /dev/null +++ b/4AA-large/train/GVES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:52e5f13e5f88d1b454cadd16bcbf0421a9d63b72e77947c8a296da3e35b3b2cd +size 87351867 diff --git a/4AA-large/train/GVES-traj-state0.pdb b/4AA-large/train/GVES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a74080ccdd6e44dbba1de346655167fff06c6c9a --- /dev/null +++ b/4AA-large/train/GVES-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.575 1.430 0.934 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.562 1.431 -0.923 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N VAL A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H VAL A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA VAL A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA VAL A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB VAL A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB VAL A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 CG1 VAL A 2 7.713 3.793 -2.490 1.00 0.00 C +ATOM 17 HG11 VAL A 2 8.074 4.822 -2.481 1.00 0.00 H +ATOM 18 HG12 VAL A 2 8.099 3.281 -3.371 1.00 0.00 H +ATOM 19 HG13 VAL A 2 6.623 3.791 -2.517 1.00 0.00 H +ATOM 20 CG2 VAL A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 21 HG21 VAL A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 22 HG22 VAL A 2 10.103 2.566 -2.075 1.00 0.00 H +ATOM 23 HG23 VAL A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 24 C VAL A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 25 O VAL A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 26 N GLU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 27 H GLU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 28 CA GLU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 29 HA GLU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 30 CB GLU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 31 HB2 GLU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 32 HB3 GLU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 33 CG GLU A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 34 HG2 GLU A 3 11.609 8.596 1.186 1.00 0.00 H +ATOM 35 HG3 GLU A 3 10.237 9.298 0.296 1.00 0.00 H +ATOM 36 CD GLU A 3 10.147 9.569 2.429 1.00 0.00 C +ATOM 37 OE1 GLU A 3 10.867 9.434 3.454 1.00 0.00 O +ATOM 38 OE2 GLU A 3 9.139 10.318 2.334 1.00 0.00 O +ATOM 39 C GLU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 40 O GLU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 41 N SER A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 42 H SER A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 43 CA SER A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 44 HA SER A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 45 CB SER A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 46 HB2 SER A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 47 HB3 SER A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 48 OG SER A 4 15.859 6.841 -1.197 1.00 0.00 O +ATOM 49 HG SER A 4 16.199 6.389 -1.973 1.00 0.00 H +ATOM 50 C SER A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 51 O SER A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 52 OXT SER A 4 15.742 8.905 0.037 1.00 0.00 O +TER 53 SER A 4 +END diff --git a/4AA-large/train/GVFE-traj-arrays.npz b/4AA-large/train/GVFE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..90a7ba750bbbbe5039c4557c199f12186e714ecd --- /dev/null +++ b/4AA-large/train/GVFE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b2620813373defe74937eb3253d045b876b87f768ae1526afb6fce26c934efb +size 102351426 diff --git a/4AA-large/train/GVFE-traj-state0.pdb b/4AA-large/train/GVFE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..26301dd650abaa87aa79fd8f3d75000638203ccf --- /dev/null +++ b/4AA-large/train/GVFE-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.580 1.442 0.939 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.565 1.429 -0.925 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N VAL A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H VAL A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA VAL A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA VAL A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB VAL A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB VAL A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 CG1 VAL A 2 7.713 3.793 -2.490 1.00 0.00 C +ATOM 17 HG11 VAL A 2 8.074 4.822 -2.481 1.00 0.00 H +ATOM 18 HG12 VAL A 2 8.099 3.281 -3.371 1.00 0.00 H +ATOM 19 HG13 VAL A 2 6.623 3.791 -2.517 1.00 0.00 H +ATOM 20 CG2 VAL A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 21 HG21 VAL A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 22 HG22 VAL A 2 10.103 2.566 -2.075 1.00 0.00 H +ATOM 23 HG23 VAL A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 24 C VAL A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 25 O VAL A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 26 N PHE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 27 H PHE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 28 CA PHE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 29 HA PHE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 30 CB PHE A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 31 HB2 PHE A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 32 HB3 PHE A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 33 CG PHE A 3 10.465 8.786 1.321 1.00 0.00 C +ATOM 34 CD1 PHE A 3 10.186 9.620 2.410 1.00 0.00 C +ATOM 35 HD1 PHE A 3 9.506 9.285 3.193 1.00 0.00 H +ATOM 36 CE1 PHE A 3 10.780 10.885 2.492 1.00 0.00 C +ATOM 37 HE1 PHE A 3 10.563 11.535 3.340 1.00 0.00 H +ATOM 38 CZ PHE A 3 11.653 11.316 1.486 1.00 0.00 C +ATOM 39 HZ PHE A 3 12.115 12.301 1.550 1.00 0.00 H +ATOM 40 CE2 PHE A 3 11.932 10.481 0.397 1.00 0.00 C +ATOM 41 HE2 PHE A 3 12.611 10.816 -0.386 1.00 0.00 H +ATOM 42 CD2 PHE A 3 11.338 9.216 0.315 1.00 0.00 C +ATOM 43 HD2 PHE A 3 11.555 8.566 -0.533 1.00 0.00 H +ATOM 44 C PHE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 45 O PHE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 46 N GLU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 47 H GLU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 48 CA GLU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 49 HA GLU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 50 CB GLU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 51 HB2 GLU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 52 HB3 GLU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 53 CG GLU A 4 15.939 6.841 -1.195 1.00 0.00 C +ATOM 54 HG2 GLU A 4 16.301 7.870 -1.186 1.00 0.00 H +ATOM 55 HG3 GLU A 4 16.282 6.328 -0.296 1.00 0.00 H +ATOM 56 CD GLU A 4 16.480 6.122 -2.429 1.00 0.00 C +ATOM 57 OE1 GLU A 4 16.696 6.822 -3.454 1.00 0.00 O +ATOM 58 OE2 GLU A 4 16.672 4.881 -2.334 1.00 0.00 O +ATOM 59 C GLU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 60 O GLU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 61 OXT GLU A 4 15.742 8.910 0.028 1.00 0.00 O +TER 62 GLU A 4 +END diff --git a/4AA-large/train/GVNK-traj-arrays.npz b/4AA-large/train/GVNK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..30e8e7d9947633aeb96d24cb9d49566dbc84d741 --- /dev/null +++ b/4AA-large/train/GVNK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:68ca753e6cbaddb55fe4fa2e5a7b7058e9712e6e0a24bae9825520c8d939ed1c +size 104057053 diff --git a/4AA-large/train/GVNK-traj-state0.pdb b/4AA-large/train/GVNK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..93a846fc04e4418f1b3528f8b0bce614a00eb3a5 --- /dev/null +++ b/4AA-large/train/GVNK-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.561 1.435 -0.922 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.576 1.437 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N VAL A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H VAL A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA VAL A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA VAL A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB VAL A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB VAL A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 CG1 VAL A 2 7.713 3.793 -2.490 1.00 0.00 C +ATOM 17 HG11 VAL A 2 8.074 4.822 -2.481 1.00 0.00 H +ATOM 18 HG12 VAL A 2 8.099 3.281 -3.371 1.00 0.00 H +ATOM 19 HG13 VAL A 2 6.623 3.791 -2.517 1.00 0.00 H +ATOM 20 CG2 VAL A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 21 HG21 VAL A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 22 HG22 VAL A 2 10.103 2.566 -2.075 1.00 0.00 H +ATOM 23 HG23 VAL A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 24 C VAL A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 25 O VAL A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 26 N ASN A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 27 H ASN A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 28 CA ASN A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 29 HA ASN A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 30 CB ASN A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 31 HB2 ASN A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 32 HB3 ASN A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 33 CG ASN A 3 10.518 8.776 1.232 1.00 0.00 C +ATOM 34 OD1 ASN A 3 11.273 9.090 0.315 1.00 0.00 O +ATOM 35 ND2 ASN A 3 10.259 9.580 2.266 1.00 0.00 N +ATOM 36 HD21 ASN A 3 10.693 10.491 2.315 1.00 0.00 H +ATOM 37 HD22 ASN A 3 9.630 9.274 2.994 1.00 0.00 H +ATOM 38 C ASN A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 39 O ASN A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 40 N LYS A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 41 H LYS A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 42 CA LYS A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 43 HA LYS A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 44 CB LYS A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 45 HB2 LYS A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 46 HB3 LYS A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 47 CG LYS A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 48 HG2 LYS A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 49 HG3 LYS A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 50 CD LYS A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 51 HD2 LYS A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 52 HD3 LYS A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 53 CE LYS A 4 18.019 6.126 -2.389 1.00 0.00 C +ATOM 54 HE2 LYS A 4 18.381 7.155 -2.380 1.00 0.00 H +ATOM 55 HE3 LYS A 4 18.362 5.613 -1.491 1.00 0.00 H +ATOM 56 NZ LYS A 4 18.540 5.434 -3.577 1.00 0.00 N +ATOM 57 HZ1 LYS A 4 18.222 5.910 -4.410 1.00 0.00 H +ATOM 58 HZ2 LYS A 4 19.549 5.436 -3.552 1.00 0.00 H +ATOM 59 HZ3 LYS A 4 18.205 4.481 -3.585 1.00 0.00 H +ATOM 60 C LYS A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 61 O LYS A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 62 OXT LYS A 4 15.741 8.911 0.049 1.00 0.00 O +TER 63 LYS A 4 +END diff --git a/4AA-large/train/GVPG-traj-arrays.npz b/4AA-large/train/GVPG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c69b9174fcbe6a49ab8ccaa59e6a4667888a05e6 --- /dev/null +++ b/4AA-large/train/GVPG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b22237024a3a53827e76562a95de97c0941d3be98a9bf151effc24c8440fd65c +size 79122180 diff --git a/4AA-large/train/GVPG-traj-state0.pdb b/4AA-large/train/GVPG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3e68966e30ec182a083879c9ead8d4bffc981727 --- /dev/null +++ b/4AA-large/train/GVPG-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.579 1.434 0.937 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.563 1.440 -0.925 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N VAL A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H VAL A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA VAL A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA VAL A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB VAL A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB VAL A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 CG1 VAL A 2 7.713 3.793 -2.490 1.00 0.00 C +ATOM 17 HG11 VAL A 2 8.074 4.822 -2.481 1.00 0.00 H +ATOM 18 HG12 VAL A 2 8.099 3.281 -3.371 1.00 0.00 H +ATOM 19 HG13 VAL A 2 6.623 3.791 -2.517 1.00 0.00 H +ATOM 20 CG2 VAL A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 21 HG21 VAL A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 22 HG22 VAL A 2 10.103 2.566 -2.075 1.00 0.00 H +ATOM 23 HG23 VAL A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 24 C VAL A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 25 O VAL A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 26 N PRO A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 27 CD PRO A 3 10.419 4.150 0.000 1.00 0.00 C +ATOM 28 HD2 PRO A 3 10.505 3.760 -1.014 1.00 0.00 H +ATOM 29 HD3 PRO A 3 9.997 3.382 0.649 1.00 0.00 H +ATOM 30 CG PRO A 3 11.717 4.690 0.522 1.00 0.00 C +ATOM 31 HG2 PRO A 3 12.540 4.220 -0.016 1.00 0.00 H +ATOM 32 HG3 PRO A 3 11.809 4.474 1.586 1.00 0.00 H +ATOM 33 CB PRO A 3 11.677 6.179 0.276 1.00 0.00 C +ATOM 34 HB2 PRO A 3 12.301 6.418 -0.586 1.00 0.00 H +ATOM 35 HB3 PRO A 3 12.058 6.699 1.155 1.00 0.00 H +ATOM 36 CA PRO A 3 10.208 6.610 0.000 1.00 0.00 C +ATOM 37 HA PRO A 3 9.949 7.190 0.886 1.00 0.00 H +ATOM 38 C PRO A 3 9.854 7.406 -1.248 1.00 0.00 C +ATOM 39 O PRO A 3 9.049 6.961 -2.064 1.00 0.00 O +ATOM 40 N GLY A 4 10.458 8.587 -1.396 1.00 0.00 N +ATOM 41 H GLY A 4 11.113 8.910 -0.698 1.00 0.00 H +ATOM 42 CA GLY A 4 10.206 9.438 -2.541 1.00 0.00 C +ATOM 43 HA2 GLY A 4 10.477 8.909 -3.455 1.00 0.00 H +ATOM 44 HA3 GLY A 4 9.148 9.699 -2.574 1.00 0.00 H +ATOM 45 C GLY A 4 11.029 10.715 -2.445 1.00 0.00 C +ATOM 46 O GLY A 4 11.776 10.904 -1.488 1.00 0.00 O +ATOM 47 OXT GLY A 4 10.763 11.427 -3.483 1.00 0.00 O +TER 48 GLY A 4 +END diff --git a/4AA-large/train/GVQV-traj-arrays.npz b/4AA-large/train/GVQV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2a9fb1a71e2697250b3585ac3d1677fea695a537 --- /dev/null +++ b/4AA-large/train/GVQV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:21108ae887a0b05146c037f37ee7bae7266ec0867b6443470ffd04a8fae6f4d0 +size 99010993 diff --git a/4AA-large/train/GVQV-traj-state0.pdb b/4AA-large/train/GVQV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b9cc04368628341f42f2636d89423b7f0004fa0 --- /dev/null +++ b/4AA-large/train/GVQV-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.563 1.440 -0.925 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.577 1.430 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N VAL A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H VAL A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA VAL A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA VAL A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB VAL A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB VAL A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 CG1 VAL A 2 7.713 3.793 -2.490 1.00 0.00 C +ATOM 17 HG11 VAL A 2 8.074 4.822 -2.481 1.00 0.00 H +ATOM 18 HG12 VAL A 2 8.099 3.281 -3.371 1.00 0.00 H +ATOM 19 HG13 VAL A 2 6.623 3.791 -2.517 1.00 0.00 H +ATOM 20 CG2 VAL A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 21 HG21 VAL A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 22 HG22 VAL A 2 10.103 2.566 -2.075 1.00 0.00 H +ATOM 23 HG23 VAL A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 24 C VAL A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 25 O VAL A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 26 N GLN A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 27 H GLN A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 28 CA GLN A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 29 HA GLN A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 30 CB GLN A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 31 HB2 GLN A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 32 HB3 GLN A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 33 CG GLN A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 34 HG2 GLN A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 35 HG3 GLN A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 36 CD GLN A 3 10.181 9.612 2.410 1.00 0.00 C +ATOM 37 OE1 GLN A 3 9.408 9.181 3.263 1.00 0.00 O +ATOM 38 NE2 GLN A 3 10.748 10.818 2.488 1.00 0.00 N +ATOM 39 HE21 GLN A 3 10.545 11.418 3.275 1.00 0.00 H +ATOM 40 HE22 GLN A 3 11.377 11.125 1.760 1.00 0.00 H +ATOM 41 C GLN A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 42 O GLN A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 43 N VAL A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 44 H VAL A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 45 CA VAL A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 46 HA VAL A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 47 CB VAL A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 48 HB VAL A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 49 CG1 VAL A 4 13.951 7.556 -2.490 1.00 0.00 C +ATOM 50 HG11 VAL A 4 14.312 8.585 -2.481 1.00 0.00 H +ATOM 51 HG12 VAL A 4 14.336 7.043 -3.371 1.00 0.00 H +ATOM 52 HG13 VAL A 4 12.861 7.554 -2.517 1.00 0.00 H +ATOM 53 CG2 VAL A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 54 HG21 VAL A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 55 HG22 VAL A 4 16.341 6.328 -2.075 1.00 0.00 H +ATOM 56 HG23 VAL A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 57 C VAL A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 58 O VAL A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 59 OXT VAL A 4 15.742 8.908 0.044 1.00 0.00 O +TER 60 VAL A 4 +END diff --git a/4AA-large/train/GVSP-traj-arrays.npz b/4AA-large/train/GVSP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fa12c180cd9d4d00a48b177e10125ce41a056b13 --- /dev/null +++ b/4AA-large/train/GVSP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0c44d5c7990718333ca7fcf9b5c0652e2c9dd5b4fa6b7619b2e277f7baaa28bb +size 85730776 diff --git a/4AA-large/train/GVSP-traj-state0.pdb b/4AA-large/train/GVSP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..04112dbffdb08c25095a5be6ca6c9e482a22c54e --- /dev/null +++ b/4AA-large/train/GVSP-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.565 1.435 -0.926 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.577 1.436 0.936 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N VAL A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H VAL A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA VAL A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA VAL A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB VAL A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB VAL A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 CG1 VAL A 2 7.713 3.793 -2.490 1.00 0.00 C +ATOM 17 HG11 VAL A 2 8.074 4.822 -2.481 1.00 0.00 H +ATOM 18 HG12 VAL A 2 8.099 3.281 -3.371 1.00 0.00 H +ATOM 19 HG13 VAL A 2 6.623 3.791 -2.517 1.00 0.00 H +ATOM 20 CG2 VAL A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 21 HG21 VAL A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 22 HG22 VAL A 2 10.103 2.566 -2.075 1.00 0.00 H +ATOM 23 HG23 VAL A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 24 C VAL A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 25 O VAL A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 26 N SER A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 27 H SER A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 28 CA SER A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 29 HA SER A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 30 CB SER A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 31 HB2 SER A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 32 HB3 SER A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 33 OG SER A 3 10.494 8.684 1.197 1.00 0.00 O +ATOM 34 HG SER A 3 10.252 9.196 1.973 1.00 0.00 H +ATOM 35 C SER A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 36 O SER A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 37 N PRO A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 38 CD PRO A 4 11.813 8.890 0.000 1.00 0.00 C +ATOM 39 HD2 PRO A 4 11.509 9.148 1.014 1.00 0.00 H +ATOM 40 HD3 PRO A 4 10.937 8.875 -0.649 1.00 0.00 H +ATOM 41 CG PRO A 4 12.896 9.786 -0.522 1.00 0.00 C +ATOM 42 HG2 PRO A 4 12.864 10.733 0.016 1.00 0.00 H +ATOM 43 HG3 PRO A 4 12.748 9.969 -1.586 1.00 0.00 H +ATOM 44 CB PRO A 4 14.195 9.056 -0.276 1.00 0.00 C +ATOM 45 HB2 PRO A 4 14.697 9.497 0.586 1.00 0.00 H +ATOM 46 HB3 PRO A 4 14.832 9.151 -1.155 1.00 0.00 H +ATOM 47 CA PRO A 4 13.891 7.556 0.000 1.00 0.00 C +ATOM 48 HA PRO A 4 14.283 7.056 -0.886 1.00 0.00 H +ATOM 49 C PRO A 4 14.430 6.872 1.248 1.00 0.00 C +ATOM 50 O PRO A 4 13.661 6.367 2.064 1.00 0.00 O +ATOM 51 OXT PRO A 4 15.716 6.943 1.227 1.00 0.00 O +TER 52 PRO A 4 +END diff --git a/4AA-large/train/GVTA-traj-arrays.npz b/4AA-large/train/GVTA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c8e9d581601663e82aea97efb1f35af8f5d79866 --- /dev/null +++ b/4AA-large/train/GVTA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:99157821520b635eaeb4c2c699fc9e652ebe4a20e072b4f2c9f5900a4e589c94 +size 84077606 diff --git a/4AA-large/train/GVTA-traj-state0.pdb b/4AA-large/train/GVTA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..df657737b2126573e57507b3484a6c3673080221 --- /dev/null +++ b/4AA-large/train/GVTA-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.562 1.425 -0.922 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.586 1.431 0.943 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N VAL A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H VAL A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA VAL A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA VAL A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB VAL A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB VAL A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 CG1 VAL A 2 7.713 3.793 -2.490 1.00 0.00 C +ATOM 17 HG11 VAL A 2 8.074 4.822 -2.481 1.00 0.00 H +ATOM 18 HG12 VAL A 2 8.099 3.281 -3.371 1.00 0.00 H +ATOM 19 HG13 VAL A 2 6.623 3.791 -2.517 1.00 0.00 H +ATOM 20 CG2 VAL A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 21 HG21 VAL A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 22 HG22 VAL A 2 10.103 2.566 -2.075 1.00 0.00 H +ATOM 23 HG23 VAL A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 24 C VAL A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 25 O VAL A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 26 N THR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 27 H THR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 28 CA THR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 29 HA THR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 30 CB THR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 31 HB THR A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 32 CG2 THR A 3 8.316 7.645 1.244 1.00 0.00 C +ATOM 33 HG21 THR A 3 7.805 6.683 1.271 1.00 0.00 H +ATOM 34 HG22 THR A 3 8.041 8.226 2.125 1.00 0.00 H +ATOM 35 HG23 THR A 3 8.021 8.187 0.346 1.00 0.00 H +ATOM 36 OG1 THR A 3 10.210 6.710 2.411 1.00 0.00 O +ATOM 37 HG1 THR A 3 9.969 7.222 3.187 1.00 0.00 H +ATOM 38 C THR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 39 O THR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 40 N ALA A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 41 H ALA A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 42 CA ALA A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 43 HA ALA A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 44 CB ALA A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 45 HB1 ALA A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 46 HB2 ALA A 4 15.519 6.840 -1.206 1.00 0.00 H +ATOM 47 HB3 ALA A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 48 C ALA A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 49 O ALA A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 50 OXT ALA A 4 15.741 8.888 0.020 1.00 0.00 O +TER 51 ALA A 4 +END diff --git a/4AA-large/train/GVTC-traj-arrays.npz b/4AA-large/train/GVTC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c9497bdc365546a7d7225aff38cbe9c044c99304 --- /dev/null +++ b/4AA-large/train/GVTC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5d56948ebc3bc32fb4ec685740086e77e8843901d515fa5783165f0b0b2aa8c1 +size 85751649 diff --git a/4AA-large/train/GVTC-traj-state0.pdb b/4AA-large/train/GVTC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fb66a1cb8a26a14b7fea7a0e5680cb60a36be8c5 --- /dev/null +++ b/4AA-large/train/GVTC-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.560 1.430 -0.921 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.576 1.432 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N VAL A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H VAL A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA VAL A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA VAL A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB VAL A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB VAL A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 CG1 VAL A 2 7.713 3.793 -2.490 1.00 0.00 C +ATOM 17 HG11 VAL A 2 8.074 4.822 -2.481 1.00 0.00 H +ATOM 18 HG12 VAL A 2 8.099 3.281 -3.371 1.00 0.00 H +ATOM 19 HG13 VAL A 2 6.623 3.791 -2.517 1.00 0.00 H +ATOM 20 CG2 VAL A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 21 HG21 VAL A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 22 HG22 VAL A 2 10.103 2.566 -2.075 1.00 0.00 H +ATOM 23 HG23 VAL A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 24 C VAL A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 25 O VAL A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 26 N THR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 27 H THR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 28 CA THR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 29 HA THR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 30 CB THR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 31 HB THR A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 32 CG2 THR A 3 8.316 7.645 1.244 1.00 0.00 C +ATOM 33 HG21 THR A 3 7.805 6.683 1.271 1.00 0.00 H +ATOM 34 HG22 THR A 3 8.041 8.226 2.125 1.00 0.00 H +ATOM 35 HG23 THR A 3 8.021 8.187 0.346 1.00 0.00 H +ATOM 36 OG1 THR A 3 10.210 6.710 2.411 1.00 0.00 O +ATOM 37 HG1 THR A 3 9.969 7.222 3.187 1.00 0.00 H +ATOM 38 C THR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 39 O THR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 40 N CYS A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 41 H CYS A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 42 CA CYS A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 43 HA CYS A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 44 CB CYS A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 45 HB2 CYS A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 46 HB3 CYS A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 47 SG CYS A 4 16.232 6.739 -1.366 1.00 0.00 S +ATOM 48 HG CYS A 4 16.249 6.074 -2.518 1.00 0.00 H +ATOM 49 C CYS A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 50 O CYS A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 51 OXT CYS A 4 15.741 8.898 0.047 1.00 0.00 O +TER 52 CYS A 4 +END diff --git a/4AA-large/train/GYGA-traj-arrays.npz b/4AA-large/train/GYGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4290a729bff6db406239c10aed631befc9fa329c --- /dev/null +++ b/4AA-large/train/GYGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ab8f29cefaf60a73f6506425f7a235e6d8885a2d86c6957a4767579089efc343 +size 80843945 diff --git a/4AA-large/train/GYGA-traj-state0.pdb b/4AA-large/train/GYGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fd144f8db4c0a8a60f3de5be7c72048c092a2384 --- /dev/null +++ b/4AA-large/train/GYGA-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.574 1.429 0.932 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.571 1.436 -0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N TYR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H TYR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA TYR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA TYR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB TYR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 TYR A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 TYR A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG TYR A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 CD1 TYR A 2 10.429 2.474 -2.227 1.00 0.00 C +ATOM 19 HD1 TYR A 2 9.905 2.001 -3.058 1.00 0.00 H +ATOM 20 CE1 TYR A 2 11.828 2.477 -2.193 1.00 0.00 C +ATOM 21 HE1 TYR A 2 12.394 2.006 -2.997 1.00 0.00 H +ATOM 22 CZ TYR A 2 12.501 3.084 -1.126 1.00 0.00 C +ATOM 23 OH TYR A 2 13.860 3.087 -1.092 1.00 0.00 O +ATOM 24 HH TYR A 2 14.255 2.646 -1.848 1.00 0.00 H +ATOM 25 CE2 TYR A 2 11.774 3.689 -0.094 1.00 0.00 C +ATOM 26 HE2 TYR A 2 12.298 4.162 0.737 1.00 0.00 H +ATOM 27 CD2 TYR A 2 10.374 3.686 -0.128 1.00 0.00 C +ATOM 28 HD2 TYR A 2 9.808 4.157 0.676 1.00 0.00 H +ATOM 29 C TYR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 30 O TYR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 31 N GLY A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 32 H GLY A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 33 CA GLY A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 34 HA2 GLY A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 35 HA3 GLY A 3 9.916 7.166 0.890 1.00 0.00 H +ATOM 36 C GLY A 3 11.719 6.431 0.000 1.00 0.00 C +ATOM 37 O GLY A 3 12.215 5.306 0.000 1.00 0.00 O +ATOM 38 N ALA A 4 12.452 7.547 0.000 1.00 0.00 N +ATOM 39 H ALA A 4 11.998 8.449 0.000 1.00 0.00 H +ATOM 40 CA ALA A 4 13.901 7.511 0.000 1.00 0.00 C +ATOM 41 HA ALA A 4 14.252 6.989 0.890 1.00 0.00 H +ATOM 42 CB ALA A 4 14.432 6.787 -1.232 1.00 0.00 C +ATOM 43 HB1 ALA A 4 14.096 7.303 -2.131 1.00 0.00 H +ATOM 44 HB2 ALA A 4 15.522 6.775 -1.206 1.00 0.00 H +ATOM 45 HB3 ALA A 4 14.059 5.763 -1.241 1.00 0.00 H +ATOM 46 C ALA A 4 14.483 8.917 0.000 1.00 0.00 C +ATOM 47 O ALA A 4 13.743 9.899 0.000 1.00 0.00 O +ATOM 48 OXT ALA A 4 15.768 8.821 0.022 1.00 0.00 O +TER 49 ALA A 4 +END diff --git a/4AA-large/train/GYLD-traj-arrays.npz b/4AA-large/train/GYLD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1184f1bc7b71a88b6e066e0597bad0f80424aed9 --- /dev/null +++ b/4AA-large/train/GYLD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c0209989f1c9c14c10962cb8905c670166beb27e0fda56bc34079ff522ad27c3 +size 104104157 diff --git a/4AA-large/train/GYLD-traj-state0.pdb b/4AA-large/train/GYLD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e79d4a2446fa1896c9908bd946770065336ba5e1 --- /dev/null +++ b/4AA-large/train/GYLD-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.577 1.438 0.935 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.568 1.429 -0.928 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N TYR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H TYR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA TYR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA TYR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB TYR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 TYR A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 TYR A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG TYR A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 CD1 TYR A 2 10.429 2.474 -2.227 1.00 0.00 C +ATOM 19 HD1 TYR A 2 9.905 2.001 -3.058 1.00 0.00 H +ATOM 20 CE1 TYR A 2 11.828 2.477 -2.193 1.00 0.00 C +ATOM 21 HE1 TYR A 2 12.394 2.006 -2.997 1.00 0.00 H +ATOM 22 CZ TYR A 2 12.501 3.084 -1.126 1.00 0.00 C +ATOM 23 OH TYR A 2 13.860 3.087 -1.092 1.00 0.00 O +ATOM 24 HH TYR A 2 14.255 2.646 -1.848 1.00 0.00 H +ATOM 25 CE2 TYR A 2 11.774 3.689 -0.094 1.00 0.00 C +ATOM 26 HE2 TYR A 2 12.298 4.162 0.737 1.00 0.00 H +ATOM 27 CD2 TYR A 2 10.374 3.686 -0.128 1.00 0.00 C +ATOM 28 HD2 TYR A 2 9.808 4.157 0.676 1.00 0.00 H +ATOM 29 C TYR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 30 O TYR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 31 N LEU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 32 H LEU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 33 CA LEU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 34 HA LEU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 35 CB LEU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 36 HB2 LEU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 37 HB3 LEU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 38 CG LEU A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 39 HG LEU A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 40 CD1 LEU A 3 10.127 9.527 -0.063 1.00 0.00 C +ATOM 41 HD11 LEU A 3 9.048 9.687 -0.055 1.00 0.00 H +ATOM 42 HD12 LEU A 3 10.636 10.490 -0.090 1.00 0.00 H +ATOM 43 HD13 LEU A 3 10.400 8.946 -0.944 1.00 0.00 H +ATOM 44 CD2 LEU A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 45 HD21 LEU A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 46 HD22 LEU A 3 10.665 10.544 2.400 1.00 0.00 H +ATOM 47 HD23 LEU A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 48 C LEU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 49 O LEU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 50 N ASP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 51 H ASP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 52 CA ASP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 53 HA ASP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 54 CB ASP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 55 HB2 ASP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 56 HB3 ASP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 57 CG ASP A 4 15.956 6.841 -1.195 1.00 0.00 C +ATOM 58 OD1 ASP A 4 16.520 5.872 -0.620 1.00 0.00 O +ATOM 59 OD2 ASP A 4 16.544 7.813 -1.741 1.00 0.00 O +ATOM 60 C ASP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 61 O ASP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 62 OXT ASP A 4 15.739 8.920 0.089 1.00 0.00 O +TER 63 ASP A 4 +END diff --git a/4AA-large/train/GYLL-traj-arrays.npz b/4AA-large/train/GYLL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2edc7b83270ffff10ce808303deaae1d86960cf6 --- /dev/null +++ b/4AA-large/train/GYLL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bcad5b5945120f9d380d81d882a1d9a1d3d8da4daa8cb9699c26b5f60e8ff773 +size 115762774 diff --git a/4AA-large/train/GYLL-traj-state0.pdb b/4AA-large/train/GYLL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3a7510fccca6d6737a895b474d51dc8cef32115b --- /dev/null +++ b/4AA-large/train/GYLL-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.574 1.436 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.424 -0.932 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N TYR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H TYR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA TYR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA TYR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB TYR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 TYR A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 TYR A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG TYR A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 CD1 TYR A 2 10.429 2.474 -2.227 1.00 0.00 C +ATOM 19 HD1 TYR A 2 9.905 2.001 -3.058 1.00 0.00 H +ATOM 20 CE1 TYR A 2 11.828 2.477 -2.193 1.00 0.00 C +ATOM 21 HE1 TYR A 2 12.394 2.006 -2.997 1.00 0.00 H +ATOM 22 CZ TYR A 2 12.501 3.084 -1.126 1.00 0.00 C +ATOM 23 OH TYR A 2 13.860 3.087 -1.092 1.00 0.00 O +ATOM 24 HH TYR A 2 14.255 2.646 -1.848 1.00 0.00 H +ATOM 25 CE2 TYR A 2 11.774 3.689 -0.094 1.00 0.00 C +ATOM 26 HE2 TYR A 2 12.298 4.162 0.737 1.00 0.00 H +ATOM 27 CD2 TYR A 2 10.374 3.686 -0.128 1.00 0.00 C +ATOM 28 HD2 TYR A 2 9.808 4.157 0.676 1.00 0.00 H +ATOM 29 C TYR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 30 O TYR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 31 N LEU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 32 H LEU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 33 CA LEU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 34 HA LEU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 35 CB LEU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 36 HB2 LEU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 37 HB3 LEU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 38 CG LEU A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 39 HG LEU A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 40 CD1 LEU A 3 10.127 9.527 -0.063 1.00 0.00 C +ATOM 41 HD11 LEU A 3 9.048 9.687 -0.055 1.00 0.00 H +ATOM 42 HD12 LEU A 3 10.636 10.490 -0.090 1.00 0.00 H +ATOM 43 HD13 LEU A 3 10.400 8.946 -0.944 1.00 0.00 H +ATOM 44 CD2 LEU A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 45 HD21 LEU A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 46 HD22 LEU A 3 10.665 10.544 2.400 1.00 0.00 H +ATOM 47 HD23 LEU A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 48 C LEU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 49 O LEU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 50 N LEU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 51 H LEU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 52 CA LEU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 53 HA LEU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 54 CB LEU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 55 HB2 LEU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 56 HB3 LEU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 57 CG LEU A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 58 HG LEU A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 59 CD1 LEU A 4 16.433 6.124 0.063 1.00 0.00 C +ATOM 60 HD11 LEU A 4 16.072 5.095 0.055 1.00 0.00 H +ATOM 61 HD12 LEU A 4 17.523 6.126 0.090 1.00 0.00 H +ATOM 62 HD13 LEU A 4 16.047 6.636 0.944 1.00 0.00 H +ATOM 63 CD2 LEU A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 64 HD21 LEU A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 65 HD22 LEU A 4 17.584 6.125 -2.400 1.00 0.00 H +ATOM 66 HD23 LEU A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 67 C LEU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 68 O LEU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 69 OXT LEU A 4 15.742 8.923 0.049 1.00 0.00 O +TER 70 LEU A 4 +END diff --git a/4AA-large/train/GYRL-traj-arrays.npz b/4AA-large/train/GYRL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e64bd872718f32fc12118d08c03d38df6291b4a5 --- /dev/null +++ b/4AA-large/train/GYRL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:03051203f70e79d51330d2036c619e5f5d00f1b1206525967724f6386c4302c4 +size 123987445 diff --git a/4AA-large/train/GYRL-traj-state0.pdb b/4AA-large/train/GYRL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..908be7d535c7ba2980a5d59031800bfb0a56ee46 --- /dev/null +++ b/4AA-large/train/GYRL-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.568 1.426 0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.570 1.436 -0.930 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N TYR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H TYR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA TYR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA TYR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB TYR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 TYR A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 TYR A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG TYR A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 CD1 TYR A 2 10.429 2.474 -2.227 1.00 0.00 C +ATOM 19 HD1 TYR A 2 9.905 2.001 -3.058 1.00 0.00 H +ATOM 20 CE1 TYR A 2 11.828 2.477 -2.193 1.00 0.00 C +ATOM 21 HE1 TYR A 2 12.394 2.006 -2.997 1.00 0.00 H +ATOM 22 CZ TYR A 2 12.501 3.084 -1.126 1.00 0.00 C +ATOM 23 OH TYR A 2 13.860 3.087 -1.092 1.00 0.00 O +ATOM 24 HH TYR A 2 14.255 2.646 -1.848 1.00 0.00 H +ATOM 25 CE2 TYR A 2 11.774 3.689 -0.094 1.00 0.00 C +ATOM 26 HE2 TYR A 2 12.298 4.162 0.737 1.00 0.00 H +ATOM 27 CD2 TYR A 2 10.374 3.686 -0.128 1.00 0.00 C +ATOM 28 HD2 TYR A 2 9.808 4.157 0.676 1.00 0.00 H +ATOM 29 C TYR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 30 O TYR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 31 N ARG A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 32 H ARG A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 33 CA ARG A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 34 HA ARG A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 35 CB ARG A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 36 HB2 ARG A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 37 HB3 ARG A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 38 CG ARG A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 39 HG2 ARG A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 40 HG3 ARG A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 41 CD ARG A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 42 HD2 ARG A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 43 HD3 ARG A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 44 NE ARG A 3 10.830 10.898 2.424 1.00 0.00 N +ATOM 45 HE ARG A 3 11.445 11.123 1.655 1.00 0.00 H +ATOM 46 CZ ARG A 3 10.665 11.798 3.389 1.00 0.00 C +ATOM 47 NH1 ARG A 3 9.873 11.575 4.434 1.00 0.00 N +ATOM 48 HH11 ARG A 3 9.376 10.699 4.509 1.00 0.00 H +ATOM 49 HH12 ARG A 3 9.772 12.282 5.148 1.00 0.00 H +ATOM 50 NH2 ARG A 3 11.321 12.951 3.287 1.00 0.00 N +ATOM 51 HH21 ARG A 3 11.922 13.118 2.492 1.00 0.00 H +ATOM 52 HH22 ARG A 3 11.216 13.654 4.004 1.00 0.00 H +ATOM 53 C ARG A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 54 O ARG A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 55 N LEU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 56 H LEU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 57 CA LEU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 58 HA LEU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 59 CB LEU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 60 HB2 LEU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 61 HB3 LEU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 62 CG LEU A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 63 HG LEU A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 64 CD1 LEU A 4 16.433 6.124 0.063 1.00 0.00 C +ATOM 65 HD11 LEU A 4 16.072 5.095 0.055 1.00 0.00 H +ATOM 66 HD12 LEU A 4 17.523 6.126 0.090 1.00 0.00 H +ATOM 67 HD13 LEU A 4 16.047 6.636 0.944 1.00 0.00 H +ATOM 68 CD2 LEU A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 69 HD21 LEU A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 70 HD22 LEU A 4 17.584 6.125 -2.400 1.00 0.00 H +ATOM 71 HD23 LEU A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 72 C LEU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 73 O LEU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 74 OXT LEU A 4 15.743 8.920 0.034 1.00 0.00 O +TER 75 LEU A 4 +END diff --git a/4AA-large/train/GYSI-traj-arrays.npz b/4AA-large/train/GYSI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ec24d8cf28858918eb19b209ad2a66776c635da2 --- /dev/null +++ b/4AA-large/train/GYSI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c7d27784b86d5aaef2f656dac89102e9ce24c7febbe202431a76ae18a58fd3a9 +size 102455305 diff --git a/4AA-large/train/GYSI-traj-state0.pdb b/4AA-large/train/GYSI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3b43dc8548138456ca1af93cf0bed2d5ab34f6b2 --- /dev/null +++ b/4AA-large/train/GYSI-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.563 1.444 0.925 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.436 -0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N TYR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H TYR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA TYR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA TYR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB TYR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 TYR A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 TYR A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG TYR A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 CD1 TYR A 2 10.429 2.474 -2.227 1.00 0.00 C +ATOM 19 HD1 TYR A 2 9.905 2.001 -3.058 1.00 0.00 H +ATOM 20 CE1 TYR A 2 11.828 2.477 -2.193 1.00 0.00 C +ATOM 21 HE1 TYR A 2 12.394 2.006 -2.997 1.00 0.00 H +ATOM 22 CZ TYR A 2 12.501 3.084 -1.126 1.00 0.00 C +ATOM 23 OH TYR A 2 13.860 3.087 -1.092 1.00 0.00 O +ATOM 24 HH TYR A 2 14.255 2.646 -1.848 1.00 0.00 H +ATOM 25 CE2 TYR A 2 11.774 3.689 -0.094 1.00 0.00 C +ATOM 26 HE2 TYR A 2 12.298 4.162 0.737 1.00 0.00 H +ATOM 27 CD2 TYR A 2 10.374 3.686 -0.128 1.00 0.00 C +ATOM 28 HD2 TYR A 2 9.808 4.157 0.676 1.00 0.00 H +ATOM 29 C TYR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 30 O TYR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 31 N SER A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 32 H SER A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 33 CA SER A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 34 HA SER A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 35 CB SER A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 36 HB2 SER A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 37 HB3 SER A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 38 OG SER A 3 10.494 8.684 1.197 1.00 0.00 O +ATOM 39 HG SER A 3 10.252 9.196 1.973 1.00 0.00 H +ATOM 40 C SER A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 41 O SER A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 42 N ILE A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 43 H ILE A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 44 CA ILE A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 45 HA ILE A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 46 CB ILE A 4 14.389 6.831 -1.245 1.00 0.00 C +ATOM 47 HB ILE A 4 14.013 5.808 -1.246 1.00 0.00 H +ATOM 48 CG2 ILE A 4 13.889 7.556 -2.490 1.00 0.00 C +ATOM 49 HG21 ILE A 4 14.265 8.580 -2.491 1.00 0.00 H +ATOM 50 HG22 ILE A 4 14.246 7.039 -3.381 1.00 0.00 H +ATOM 51 HG23 ILE A 4 12.799 7.570 -2.491 1.00 0.00 H +ATOM 52 CG1 ILE A 4 15.914 6.813 -1.245 1.00 0.00 C +ATOM 53 HG12 ILE A 4 16.290 7.836 -1.245 1.00 0.00 H +ATOM 54 HG13 ILE A 4 16.271 6.294 -0.355 1.00 0.00 H +ATOM 55 CD1 ILE A 4 16.413 6.088 -2.490 1.00 0.00 C +ATOM 56 HD11 ILE A 4 16.056 6.605 -3.381 1.00 0.00 H +ATOM 57 HD12 ILE A 4 17.503 6.074 -2.491 1.00 0.00 H +ATOM 58 HD13 ILE A 4 16.038 5.064 -2.491 1.00 0.00 H +ATOM 59 C ILE A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 60 O ILE A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 61 OXT ILE A 4 15.742 8.909 0.066 1.00 0.00 O +TER 62 ILE A 4 +END diff --git a/4AA-large/train/GYSV-traj-arrays.npz b/4AA-large/train/GYSV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..589dab8059579f51e4f25c6f8b93584bf98d2b50 --- /dev/null +++ b/4AA-large/train/GYSV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e3044557b316f1d65b562b253955c6bd7913d329bd4e864fe3e2259367bde7df +size 97461203 diff --git a/4AA-large/train/GYSV-traj-state0.pdb b/4AA-large/train/GYSV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..74f9ea511ee81fa86b07c9c449e2e752a2ae35c0 --- /dev/null +++ b/4AA-large/train/GYSV-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.580 1.434 0.937 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.561 1.434 -0.923 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N TYR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H TYR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA TYR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA TYR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB TYR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 TYR A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 TYR A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG TYR A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 CD1 TYR A 2 10.429 2.474 -2.227 1.00 0.00 C +ATOM 19 HD1 TYR A 2 9.905 2.001 -3.058 1.00 0.00 H +ATOM 20 CE1 TYR A 2 11.828 2.477 -2.193 1.00 0.00 C +ATOM 21 HE1 TYR A 2 12.394 2.006 -2.997 1.00 0.00 H +ATOM 22 CZ TYR A 2 12.501 3.084 -1.126 1.00 0.00 C +ATOM 23 OH TYR A 2 13.860 3.087 -1.092 1.00 0.00 O +ATOM 24 HH TYR A 2 14.255 2.646 -1.848 1.00 0.00 H +ATOM 25 CE2 TYR A 2 11.774 3.689 -0.094 1.00 0.00 C +ATOM 26 HE2 TYR A 2 12.298 4.162 0.737 1.00 0.00 H +ATOM 27 CD2 TYR A 2 10.374 3.686 -0.128 1.00 0.00 C +ATOM 28 HD2 TYR A 2 9.808 4.157 0.676 1.00 0.00 H +ATOM 29 C TYR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 30 O TYR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 31 N SER A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 32 H SER A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 33 CA SER A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 34 HA SER A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 35 CB SER A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 36 HB2 SER A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 37 HB3 SER A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 38 OG SER A 3 10.494 8.684 1.197 1.00 0.00 O +ATOM 39 HG SER A 3 10.252 9.196 1.973 1.00 0.00 H +ATOM 40 C SER A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 41 O SER A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 42 N VAL A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 43 H VAL A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 44 CA VAL A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 45 HA VAL A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 46 CB VAL A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 47 HB VAL A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 48 CG1 VAL A 4 13.951 7.556 -2.490 1.00 0.00 C +ATOM 49 HG11 VAL A 4 14.312 8.585 -2.481 1.00 0.00 H +ATOM 50 HG12 VAL A 4 14.336 7.043 -3.371 1.00 0.00 H +ATOM 51 HG13 VAL A 4 12.861 7.554 -2.517 1.00 0.00 H +ATOM 52 CG2 VAL A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 53 HG21 VAL A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 54 HG22 VAL A 4 16.341 6.328 -2.075 1.00 0.00 H +ATOM 55 HG23 VAL A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 56 C VAL A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 57 O VAL A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 58 OXT VAL A 4 15.742 8.908 0.059 1.00 0.00 O +TER 59 VAL A 4 +END diff --git a/4AA-large/train/HAAT-traj-arrays.npz b/4AA-large/train/HAAT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1d4deb2360d3be15cbdad91fd1b2717f2e67181c --- /dev/null +++ b/4AA-large/train/HAAT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b75e77a525d154374755b4c24e4d8de01cb1b9b3f72a2a94041d3617246cf103 +size 90729195 diff --git a/4AA-large/train/HAAT-traj-state0.pdb b/4AA-large/train/HAAT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..48e598be3eb454b724fd881f74f724055d6e7e0e --- /dev/null +++ b/4AA-large/train/HAAT-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.495 1.309 0.838 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.642 1.446 -0.987 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 37 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 46 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 47 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 48 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 49 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 50 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 51 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 52 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT THR A 4 15.667 9.038 0.037 1.00 0.00 O +TER 55 THR A 4 +END diff --git a/4AA-large/train/HAQL-traj-arrays.npz b/4AA-large/train/HAQL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..45f6a5311f0905bb619d6a6f8cf458a1dc2d90ef --- /dev/null +++ b/4AA-large/train/HAQL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d89b4e5b7774f16fab18dbf9d960cb06ef2b6d9b31226769b73cbca348e05674 +size 110647261 diff --git a/4AA-large/train/HAQL-traj-state0.pdb b/4AA-large/train/HAQL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c6bcfc61526731f09557c42a6f0a9f4948ec0c94 --- /dev/null +++ b/4AA-large/train/HAQL-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.639 1.448 -0.985 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.495 1.311 0.839 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 41 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 42 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 43 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 44 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 45 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 57 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 58 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 59 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 60 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 62 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 63 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LEU A 4 15.667 9.062 0.038 1.00 0.00 O +TER 67 LEU A 4 +END diff --git a/4AA-large/train/HAYD-traj-arrays.npz b/4AA-large/train/HAYD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..30232b9237c0987553e563ca575bd7085fbdce9a --- /dev/null +++ b/4AA-large/train/HAYD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6931915314279228c33bb38f3ff3e2a801403456fa254dd3eb9c9286faaf05c9 +size 105610900 diff --git a/4AA-large/train/HAYD-traj-state0.pdb b/4AA-large/train/HAYD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a1cb697524fa79d5b641d0bfa67f49ee887acf09 --- /dev/null +++ b/4AA-large/train/HAYD-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.641 1.445 -0.986 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.497 1.306 0.838 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 38 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 39 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 40 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 41 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 42 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 43 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 44 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 45 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 46 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 47 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 48 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 49 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 59 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 60 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 61 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ASP A 4 15.666 9.058 0.054 1.00 0.00 O +TER 64 ASP A 4 +END diff --git a/4AA-large/train/HCFV-traj-arrays.npz b/4AA-large/train/HCFV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9bac8afc60d2ff92b5246d22af02b1de342147ee --- /dev/null +++ b/4AA-large/train/HCFV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:00dff0f0f3b381c5a6a50752560946c569277706734c0801364fd9fc08f8335e +size 112336572 diff --git a/4AA-large/train/HCFV-traj-state0.pdb b/4AA-large/train/HCFV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e358b180b46a7a731e8146ccc14b5625f1820384 --- /dev/null +++ b/4AA-large/train/HCFV-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.644 1.444 -0.987 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.494 1.308 0.837 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 28 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 29 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 39 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 40 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 41 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 42 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 43 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 44 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 45 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 46 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 47 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 48 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 49 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 58 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 59 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 60 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 61 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 64 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT VAL A 4 15.668 9.053 0.025 1.00 0.00 O +TER 68 VAL A 4 +END diff --git a/4AA-large/train/HCPD-traj-arrays.npz b/4AA-large/train/HCPD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a927576347d3a45a86e75babb982f1aefe5a9bf7 --- /dev/null +++ b/4AA-large/train/HCPD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:80e39c622c805bd63980fb02f4dc0ec8ad4355c3e1485b6e3e2ec500a54e9bbe +size 95807949 diff --git a/4AA-large/train/HCPD-traj-state0.pdb b/4AA-large/train/HCPD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c3b09a55b2be1437755488a3265652f50467875 --- /dev/null +++ b/4AA-large/train/HCPD-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.494 1.307 0.837 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.641 1.445 -0.986 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 28 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 29 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 33 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 34 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 35 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 36 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 37 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 38 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 39 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 40 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 41 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 42 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 43 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 44 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 45 N ASP A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 46 H ASP A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 47 CA ASP A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 48 HA ASP A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 49 CB ASP A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 50 HB2 ASP A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 51 HB3 ASP A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 52 CG ASP A 4 8.413 10.776 -3.839 1.00 0.00 C +ATOM 53 OD1 ASP A 4 8.131 10.205 -4.926 1.00 0.00 O +ATOM 54 OD2 ASP A 4 8.518 12.020 -3.670 1.00 0.00 O +ATOM 55 C ASP A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 56 O ASP A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 57 OXT ASP A 4 10.740 11.487 -3.539 1.00 0.00 O +TER 58 ASP A 4 +END diff --git a/4AA-large/train/HDDA-traj-arrays.npz b/4AA-large/train/HDDA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..43424456838ce5f21cd931bcc4f010750c389ede --- /dev/null +++ b/4AA-large/train/HDDA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0c5823f05573c632c1043e4fe2b3aa42892ce00cca18a10a1ee8bf5547412310 +size 90728952 diff --git a/4AA-large/train/HDDA-traj-state0.pdb b/4AA-large/train/HDDA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3145091195408d3c7973da32f782a925c3cb7f06 --- /dev/null +++ b/4AA-large/train/HDDA-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-15 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.495 1.308 0.838 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 40 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 41 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 42 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 51 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ALA A 4 15.666 9.037 0.004 1.00 0.00 O +TER 55 ALA A 4 +END diff --git a/4AA-large/train/HDEA-traj-arrays.npz b/4AA-large/train/HDEA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..df4e85e0969022893a145f571e478efdb33a0da8 --- /dev/null +++ b/4AA-large/train/HDEA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4975f7c203922bf9b2ea5bb72ba0c1f6d07480f7cb2b8ad8dfc3b4f4caafbb70 +size 95694716 diff --git a/4AA-large/train/HDEA-traj-state0.pdb b/4AA-large/train/HDEA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..43dbe69744c53af5878b5f542009c1bd1b6d6d3b --- /dev/null +++ b/4AA-large/train/HDEA-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.644 1.443 -0.988 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.493 1.311 0.836 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 40 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 41 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 42 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 43 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 44 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 45 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 54 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT ALA A 4 15.666 9.034 0.007 1.00 0.00 O +TER 58 ALA A 4 +END diff --git a/4AA-large/train/HFKQ-traj-arrays.npz b/4AA-large/train/HFKQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c680b39e52d9659dcb3dabb9aee3ff69c1efd8f7 --- /dev/null +++ b/4AA-large/train/HFKQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0cfeb7c580d42abf0fcdbf45f79f1c7236bae5a0f58bfd5c8eae36d04e8a4a41 +size 132376890 diff --git a/4AA-large/train/HFKQ-traj-state0.pdb b/4AA-large/train/HFKQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1ec15000fcbf1b67c985e60611a4a865df0bea54 --- /dev/null +++ b/4AA-large/train/HFKQ-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.496 1.300 0.837 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.637 1.448 -0.984 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 29 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 30 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 31 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 32 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 33 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 34 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 35 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 36 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 37 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 38 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 52 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 53 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 54 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 55 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 56 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 57 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 58 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 59 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 60 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 69 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 70 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 71 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 72 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 73 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 74 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 75 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 76 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 77 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT GLN A 4 15.666 9.053 0.045 1.00 0.00 O +TER 80 GLN A 4 +END diff --git a/4AA-large/train/HGCI-traj-arrays.npz b/4AA-large/train/HGCI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b56742245f2e85029a1c8936088433030ab299af --- /dev/null +++ b/4AA-large/train/HGCI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:092e511d6653f3a0dadeae3034434e1f000571c09460626db4036f8481e22666 +size 95691931 diff --git a/4AA-large/train/HGCI-traj-state0.pdb b/4AA-large/train/HGCI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..23af68c157857425cbaab04b5860d09daa57ca98 --- /dev/null +++ b/4AA-large/train/HGCI-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.641 1.454 -0.987 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.490 1.305 0.832 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N CYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H CYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA CYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA CYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB CYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB2 CYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 33 HB3 CYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 34 SG CYS A 3 10.436 9.177 1.366 1.00 0.00 S +ATOM 35 HG CYS A 3 9.848 9.488 2.518 1.00 0.00 H +ATOM 36 C CYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 37 O CYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 38 N ILE A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 39 H ILE A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 40 CA ILE A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 41 HA ILE A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 42 CB ILE A 4 14.301 7.040 -1.245 1.00 0.00 C +ATOM 43 HB ILE A 4 13.950 6.008 -1.246 1.00 0.00 H +ATOM 44 CG2 ILE A 4 13.784 7.753 -2.490 1.00 0.00 C +ATOM 45 HG21 ILE A 4 14.134 8.785 -2.491 1.00 0.00 H +ATOM 46 HG22 ILE A 4 14.153 7.244 -3.381 1.00 0.00 H +ATOM 47 HG23 ILE A 4 12.694 7.740 -2.491 1.00 0.00 H +ATOM 48 CG1 ILE A 4 15.826 7.059 -1.245 1.00 0.00 C +ATOM 49 HG12 ILE A 4 16.177 8.090 -1.245 1.00 0.00 H +ATOM 50 HG13 ILE A 4 16.196 6.549 -0.355 1.00 0.00 H +ATOM 51 CD1 ILE A 4 16.343 6.346 -2.490 1.00 0.00 C +ATOM 52 HD11 ILE A 4 15.973 6.855 -3.381 1.00 0.00 H +ATOM 53 HD12 ILE A 4 17.433 6.359 -2.491 1.00 0.00 H +ATOM 54 HD13 ILE A 4 15.992 5.314 -2.491 1.00 0.00 H +ATOM 55 C ILE A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 56 O ILE A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 57 OXT ILE A 4 15.602 9.150 0.063 1.00 0.00 O +TER 58 ILE A 4 +END diff --git a/4AA-large/train/HGFL-traj-arrays.npz b/4AA-large/train/HGFL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..de8e47a89cf1a87d23105f82392b70054f3d7a95 --- /dev/null +++ b/4AA-large/train/HGFL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5be236c18f7b64fc12c5c9efc972cb52ee5553c30f4db2ad17a136900f0491c1 +size 110619462 diff --git a/4AA-large/train/HGFL-traj-state0.pdb b/4AA-large/train/HGFL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2dc3f78eef3ff059d6527451d48e300f0299573f --- /dev/null +++ b/4AA-large/train/HGFL-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.496 1.311 0.839 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.640 1.449 -0.986 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N PHE A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H PHE A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA PHE A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA PHE A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB PHE A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB2 PHE A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 33 HB3 PHE A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 34 CG PHE A 3 10.330 8.898 1.321 1.00 0.00 C +ATOM 35 CD1 PHE A 3 10.031 9.725 2.410 1.00 0.00 C +ATOM 36 HD1 PHE A 3 9.360 9.374 3.193 1.00 0.00 H +ATOM 37 CE1 PHE A 3 10.594 11.005 2.492 1.00 0.00 C +ATOM 38 HE1 PHE A 3 10.361 11.649 3.340 1.00 0.00 H +ATOM 39 CZ PHE A 3 11.456 11.456 1.486 1.00 0.00 C +ATOM 40 HZ PHE A 3 11.894 12.452 1.550 1.00 0.00 H +ATOM 41 CE2 PHE A 3 11.755 10.629 0.397 1.00 0.00 C +ATOM 42 HE2 PHE A 3 12.426 10.980 -0.386 1.00 0.00 H +ATOM 43 CD2 PHE A 3 11.192 9.350 0.315 1.00 0.00 C +ATOM 44 HD2 PHE A 3 11.425 8.705 -0.533 1.00 0.00 H +ATOM 45 C PHE A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 46 O PHE A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 47 N LEU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 48 H LEU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 49 CA LEU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 50 HA LEU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 51 CB LEU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 52 HB2 LEU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 53 HB3 LEU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 54 CG LEU A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 55 HG LEU A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 56 CD1 LEU A 4 16.362 6.382 0.063 1.00 0.00 C +ATOM 57 HD11 LEU A 4 16.026 5.345 0.055 1.00 0.00 H +ATOM 58 HD12 LEU A 4 17.451 6.411 0.090 1.00 0.00 H +ATOM 59 HD13 LEU A 4 15.963 6.886 0.944 1.00 0.00 H +ATOM 60 CD2 LEU A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 61 HD21 LEU A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 62 HD22 LEU A 4 17.512 6.412 -2.400 1.00 0.00 H +ATOM 63 HD23 LEU A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 64 C LEU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 65 O LEU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 66 OXT LEU A 4 15.603 9.161 0.018 1.00 0.00 O +TER 67 LEU A 4 +END diff --git a/4AA-large/train/HGLP-traj-arrays.npz b/4AA-large/train/HGLP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..600e7b78cb35ae76d6c019dbb6cf3064bbd27818 --- /dev/null +++ b/4AA-large/train/HGLP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3c904f9150626fd86327bf514c5659a318222fdf05bb923ed01f51fedb9fa449 +size 100638591 diff --git a/4AA-large/train/HGLP-traj-state0.pdb b/4AA-large/train/HGLP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef8bfff81877e6c56bbb5f46abe24d49e9fed9ad --- /dev/null +++ b/4AA-large/train/HGLP-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.492 1.310 0.835 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.646 1.447 -0.991 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N LEU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H LEU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA LEU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA LEU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB LEU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 34 CG LEU A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 35 HG LEU A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 3 9.974 9.630 -0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 3 8.892 9.764 -0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 3 10.460 10.606 -0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 3 10.262 9.057 -0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 3 10.487 10.661 2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 44 C LEU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 45 O LEU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 46 N PRO A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 47 CD PRO A 4 11.675 9.035 0.000 1.00 0.00 C +ATOM 48 HD2 PRO A 4 11.365 9.286 1.014 1.00 0.00 H +ATOM 49 HD3 PRO A 4 10.800 8.999 -0.649 1.00 0.00 H +ATOM 50 CG PRO A 4 12.736 9.958 -0.522 1.00 0.00 C +ATOM 51 HG2 PRO A 4 12.681 10.904 0.016 1.00 0.00 H +ATOM 52 HG3 PRO A 4 12.584 10.136 -1.586 1.00 0.00 H +ATOM 53 CB PRO A 4 14.053 9.260 -0.276 1.00 0.00 C +ATOM 54 HB2 PRO A 4 14.543 9.713 0.586 1.00 0.00 H +ATOM 55 HB3 PRO A 4 14.688 9.370 -1.155 1.00 0.00 H +ATOM 56 CA PRO A 4 13.786 7.753 0.000 1.00 0.00 C +ATOM 57 HA PRO A 4 14.190 7.262 -0.886 1.00 0.00 H +ATOM 58 C PRO A 4 14.340 7.082 1.248 1.00 0.00 C +ATOM 59 O PRO A 4 13.584 6.558 2.064 1.00 0.00 O +ATOM 60 OXT PRO A 4 15.625 7.181 1.227 1.00 0.00 O +TER 61 PRO A 4 +END diff --git a/4AA-large/train/HGVL-traj-arrays.npz b/4AA-large/train/HGVL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3e89d79397c8f2d876428495a3deb1b4b2459afe --- /dev/null +++ b/4AA-large/train/HGVL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cdca3fb94e73bf5301d09d07c72b86a1e3c5efe1f04e095d3aa05dffc61e24e5 +size 104003726 diff --git a/4AA-large/train/HGVL-traj-state0.pdb b/4AA-large/train/HGVL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a48902d6469f751a9d9a971b932e26c78c753056 --- /dev/null +++ b/4AA-large/train/HGVL-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.634 1.444 -0.981 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.506 1.308 0.848 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N VAL A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H VAL A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA VAL A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA VAL A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB VAL A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB VAL A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 3 10.153 6.770 2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 3 11.235 6.636 2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 3 9.865 7.344 3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 3 9.667 5.795 2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 3 10.116 9.457 2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 41 C VAL A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 42 O VAL A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 43 N LEU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 44 H LEU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 45 CA LEU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 46 HA LEU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 47 CB LEU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 48 HB2 LEU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 49 HB3 LEU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 50 CG LEU A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 51 HG LEU A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 52 CD1 LEU A 4 16.362 6.382 0.063 1.00 0.00 C +ATOM 53 HD11 LEU A 4 16.026 5.345 0.055 1.00 0.00 H +ATOM 54 HD12 LEU A 4 17.451 6.411 0.090 1.00 0.00 H +ATOM 55 HD13 LEU A 4 15.963 6.886 0.944 1.00 0.00 H +ATOM 56 CD2 LEU A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 57 HD21 LEU A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 58 HD22 LEU A 4 17.512 6.412 -2.400 1.00 0.00 H +ATOM 59 HD23 LEU A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 60 C LEU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 61 O LEU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 62 OXT LEU A 4 15.602 9.159 0.052 1.00 0.00 O +TER 63 LEU A 4 +END diff --git a/4AA-large/train/HIFL-traj-arrays.npz b/4AA-large/train/HIFL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..761df15c75e9f291673a0a39910f58803b38b068 --- /dev/null +++ b/4AA-large/train/HIFL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e8be339332a13e892e6b640315c4bc115f6e89a190dfd577777a49e09501ea90 +size 130643031 diff --git a/4AA-large/train/HIFL-traj-state0.pdb b/4AA-large/train/HIFL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..98cf824ec5aae6998c45a985348a258e6bf384cf --- /dev/null +++ b/4AA-large/train/HIFL-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.500 1.315 0.845 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.636 1.433 -0.981 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 25 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 26 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 27 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 28 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 29 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 30 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 31 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 32 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 33 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 34 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 35 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 36 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 37 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 47 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 48 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 49 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 50 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 51 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 52 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 53 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 54 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 55 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 56 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 57 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 67 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 68 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 69 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 70 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 71 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 72 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 73 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 74 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 75 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 76 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT LEU A 4 15.667 9.064 0.018 1.00 0.00 O +TER 79 LEU A 4 +END diff --git a/4AA-large/train/HKAI-traj-arrays.npz b/4AA-large/train/HKAI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..96125d7c9f3f4d42006bf8ce39235b31b8e59978 --- /dev/null +++ b/4AA-large/train/HKAI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:00d6348659f0b43332516cadc54d430a1a68b43ec32d381111034dbb53575179 +size 119125543 diff --git a/4AA-large/train/HKAI-traj-state0.pdb b/4AA-large/train/HKAI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5d0e05234d483e3ca11aedf2bd60d55bc0cfe68d --- /dev/null +++ b/4AA-large/train/HKAI-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.630 1.447 -0.978 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.503 1.306 0.845 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 36 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 40 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 57 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 58 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 59 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 60 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 61 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 62 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 63 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 64 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 65 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 66 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 67 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 68 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 69 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT ILE A 4 15.666 9.050 0.070 1.00 0.00 O +TER 72 ILE A 4 +END diff --git a/4AA-large/train/HKDK-traj-arrays.npz b/4AA-large/train/HKDK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..71cf3bf642b39351712277245ce180a8bc91ce44 --- /dev/null +++ b/4AA-large/train/HKDK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c763496281127fb98ef85c83c0575b9e2c0cca0e0aa98655b78bccd7032cbd48 +size 127414719 diff --git a/4AA-large/train/HKDK-traj-state0.pdb b/4AA-large/train/HKDK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f2e87b3d1c9d2519e6e49725b8c42547e8cdb8cc --- /dev/null +++ b/4AA-large/train/HKDK-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.482 1.302 0.823 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.657 1.437 -0.997 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 36 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 40 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 50 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 51 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 52 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 68 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 69 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 70 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 71 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 72 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 73 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 74 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT LYS A 4 15.666 9.055 0.046 1.00 0.00 O +TER 77 LYS A 4 +END diff --git a/4AA-large/train/HKGE-traj-arrays.npz b/4AA-large/train/HKGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6a0a8c37db52a2d62a72199a73222244e3cb1a1a --- /dev/null +++ b/4AA-large/train/HKGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad01b8d44a0de30e1451322786888ccfc9541368de0c7c0ab667fb241503249d +size 107455270 diff --git a/4AA-large/train/HKGE-traj-state0.pdb b/4AA-large/train/HKGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a0a2f9f6a5aa6668f2f4710a5eab5a719ae98358 --- /dev/null +++ b/4AA-large/train/HKGE-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.502 1.309 0.845 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.636 1.440 -0.982 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 36 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 40 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 47 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 48 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 49 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 50 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 51 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 52 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 53 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 54 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 55 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 56 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 57 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 58 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 59 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 60 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 61 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 62 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 63 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 64 OXT GLU A 4 15.694 8.982 0.068 1.00 0.00 O +TER 65 GLU A 4 +END diff --git a/4AA-large/train/HLAL-traj-arrays.npz b/4AA-large/train/HLAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4cabdb49342c0c68478f66c08d13b78eab61bced --- /dev/null +++ b/4AA-large/train/HLAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8ceb31a02d9d88c67865dbad2b0f9574468b9079c2a132da784538121f182dd3 +size 114067685 diff --git a/4AA-large/train/HLAL-traj-state0.pdb b/4AA-large/train/HLAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cc33994ac7ca1aa8849fec0c39c3f3ce74e266b0 --- /dev/null +++ b/4AA-large/train/HLAL-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.643 1.441 -0.987 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.497 1.308 0.840 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 30 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 31 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 32 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 33 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 36 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 46 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 59 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 60 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 61 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 62 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 65 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT LEU A 4 15.666 9.060 0.058 1.00 0.00 O +TER 69 LEU A 4 +END diff --git a/4AA-large/train/HLYS-traj-arrays.npz b/4AA-large/train/HLYS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d24932495f287385c3ba6d8362e10fb62177b4b6 --- /dev/null +++ b/4AA-large/train/HLYS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:867cfba4f2d15bd9c974b03c8b8012c16e8ce53794784d44009842f82f971cbd +size 118958852 diff --git a/4AA-large/train/HLYS-traj-state0.pdb b/4AA-large/train/HLYS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c2eb7c2e23b560e085f888e6dd6e410685ac8320 --- /dev/null +++ b/4AA-large/train/HLYS-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.492 1.313 0.836 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.642 1.436 -0.986 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 30 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 31 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 32 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 33 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 36 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 47 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 48 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 49 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 50 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 51 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 52 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 53 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 54 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 55 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 56 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 57 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 58 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 68 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 69 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT SER A 4 15.667 9.047 0.007 1.00 0.00 O +TER 72 SER A 4 +END diff --git a/4AA-large/train/HPAP-traj-arrays.npz b/4AA-large/train/HPAP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8b6d5d2bffe5f3537f12a50f5cb306fcc36848b9 --- /dev/null +++ b/4AA-large/train/HPAP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c175e34cdd9c9d2a0b9eea6429be231a7ceb1675629259f467fb146aa7901a58 +size 97518312 diff --git a/4AA-large/train/HPAP-traj-state0.pdb b/4AA-large/train/HPAP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e45da807a389c0e50b03aa36e3cdd27c76d4c068 --- /dev/null +++ b/4AA-large/train/HPAP-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.490 1.306 0.833 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.644 1.439 -0.988 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 22 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 23 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 24 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 25 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 26 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 27 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 28 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 29 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 30 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 31 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 32 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 33 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 34 N ALA A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 35 H ALA A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 36 CA ALA A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 37 HA ALA A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 38 CB ALA A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 39 HB1 ALA A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 40 HB2 ALA A 3 10.329 0.627 3.491 1.00 0.00 H +ATOM 41 HB3 ALA A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 42 C ALA A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 43 O ALA A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 44 N PRO A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 45 CD PRO A 4 11.732 1.483 4.583 1.00 0.00 C +ATOM 46 HD2 PRO A 4 11.481 0.463 4.294 1.00 0.00 H +ATOM 47 HD3 PRO A 4 10.822 2.016 4.858 1.00 0.00 H +ATOM 48 CG PRO A 4 12.774 1.536 5.661 1.00 0.00 C +ATOM 49 HG2 PRO A 4 12.759 0.598 6.216 1.00 0.00 H +ATOM 50 HG3 PRO A 4 12.565 2.362 6.341 1.00 0.00 H +ATOM 51 CB PRO A 4 14.093 1.739 4.955 1.00 0.00 C +ATOM 52 HB2 PRO A 4 14.636 0.794 4.931 1.00 0.00 H +ATOM 53 HB3 PRO A 4 14.680 2.481 5.497 1.00 0.00 H +ATOM 54 CA PRO A 4 13.824 2.231 3.505 1.00 0.00 C +ATOM 55 HA PRO A 4 14.173 3.264 3.524 1.00 0.00 H +ATOM 56 C PRO A 4 14.439 1.511 2.314 1.00 0.00 C +ATOM 57 O PRO A 4 13.723 1.022 1.443 1.00 0.00 O +ATOM 58 OXT PRO A 4 15.721 1.547 2.436 1.00 0.00 O +TER 59 PRO A 4 +END diff --git a/4AA-large/train/HRDL-traj-arrays.npz b/4AA-large/train/HRDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..63624d8b61403ec2c635b7907b2a3d70393bf7dc --- /dev/null +++ b/4AA-large/train/HRDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:001e006a9407444cb8ca2405b4188c694e948b3b65678107cc8426fa60acc49b +size 125779684 diff --git a/4AA-large/train/HRDL-traj-state0.pdb b/4AA-large/train/HRDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b09b5bbc4f56dfb11f4aa7fba553abab3334b14d --- /dev/null +++ b/4AA-large/train/HRDL-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.633 1.440 -0.980 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.500 1.303 0.842 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 34 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 35 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 36 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 37 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 38 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 39 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 40 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 41 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 42 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 52 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 53 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 54 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 66 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 67 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 68 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 69 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 70 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 71 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 72 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 73 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LEU A 4 15.667 9.066 0.040 1.00 0.00 O +TER 76 LEU A 4 +END diff --git a/4AA-large/train/HRGP-traj-arrays.npz b/4AA-large/train/HRGP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d88eb3a0a6a1d295dbdadbf9bf558df084937f92 --- /dev/null +++ b/4AA-large/train/HRGP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ff6f87e94cb95ee145cf51b561a776089499fec16517283369d6e186710b9fc9 +size 109168243 diff --git a/4AA-large/train/HRGP-traj-state0.pdb b/4AA-large/train/HRGP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c6df4f1ec6a8758308b336edc01e42008727d798 --- /dev/null +++ b/4AA-large/train/HRGP-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.498 1.305 0.840 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.639 1.444 -0.985 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 34 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 35 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 36 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 37 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 38 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 39 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 40 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 41 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 42 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 49 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 50 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 51 N PRO A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 52 CD PRO A 4 11.766 8.966 0.000 1.00 0.00 C +ATOM 53 HD2 PRO A 4 11.462 9.224 1.014 1.00 0.00 H +ATOM 54 HD3 PRO A 4 10.891 8.951 -0.649 1.00 0.00 H +ATOM 55 CG PRO A 4 12.850 9.862 -0.522 1.00 0.00 C +ATOM 56 HG2 PRO A 4 12.817 10.809 0.016 1.00 0.00 H +ATOM 57 HG3 PRO A 4 12.702 10.045 -1.586 1.00 0.00 H +ATOM 58 CB PRO A 4 14.149 9.132 -0.276 1.00 0.00 C +ATOM 59 HB2 PRO A 4 14.650 9.573 0.586 1.00 0.00 H +ATOM 60 HB3 PRO A 4 14.786 9.227 -1.155 1.00 0.00 H +ATOM 61 CA PRO A 4 13.845 7.632 0.000 1.00 0.00 C +ATOM 62 HA PRO A 4 14.237 7.132 -0.886 1.00 0.00 H +ATOM 63 C PRO A 4 14.383 6.948 1.248 1.00 0.00 C +ATOM 64 O PRO A 4 13.614 6.443 2.064 1.00 0.00 O +ATOM 65 OXT PRO A 4 15.669 7.025 1.229 1.00 0.00 O +TER 66 PRO A 4 +END diff --git a/4AA-large/train/HRVV-traj-arrays.npz b/4AA-large/train/HRVV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0d04b44089cb3d4bc542dfc9e13816f54e1e5e14 --- /dev/null +++ b/4AA-large/train/HRVV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d6c79fc77857d87c1a60f9ab6d8e2e662672f73a683db3ce0febd1b237e93643 +size 127469599 diff --git a/4AA-large/train/HRVV-traj-state0.pdb b/4AA-large/train/HRVV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..36b4ee97ab617b9e6d1e1917525029d62d42d658 --- /dev/null +++ b/4AA-large/train/HRVV-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.499 1.293 0.838 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.634 1.447 -0.982 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 34 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 35 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 36 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 37 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 38 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 39 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 40 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 41 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 42 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 51 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 52 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 53 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 54 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 55 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 56 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 57 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 58 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 67 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 68 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 69 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 70 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 71 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 72 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 73 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 74 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT VAL A 4 15.666 9.051 0.058 1.00 0.00 O +TER 77 VAL A 4 +END diff --git a/4AA-large/train/HSDK-traj-arrays.npz b/4AA-large/train/HSDK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c9aed076879b83144f7837a54ea6d120a4941068 --- /dev/null +++ b/4AA-large/train/HSDK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b5d87942abd6bc193ebf2e976be8a17d2a8812ee5a9744cdfd1db8961dd92bd6 +size 109060185 diff --git a/4AA-large/train/HSDK-traj-state0.pdb b/4AA-large/train/HSDK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1d49a2f44833813361972fbec63d59f3be9ef24e --- /dev/null +++ b/4AA-large/train/HSDK-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.496 1.303 0.837 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.643 1.442 -0.987 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 28 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 29 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 39 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 40 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 41 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 53 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 54 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 55 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 56 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 57 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 58 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 59 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 60 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 61 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 62 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 63 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT LYS A 4 15.666 9.055 0.045 1.00 0.00 O +TER 66 LYS A 4 +END diff --git a/4AA-large/train/HTFV-traj-arrays.npz b/4AA-large/train/HTFV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9c053b8840859464265a94324d134495eae26ec2 --- /dev/null +++ b/4AA-large/train/HTFV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bdbaf2c4e1f23fddc4c0ad19ff4b6e9585a4e345113f83080eefe51b4434a4cf +size 117319660 diff --git a/4AA-large/train/HTFV-traj-state0.pdb b/4AA-large/train/HTFV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b59b14fab079dce227ab5bcb97295c8942d6a1f --- /dev/null +++ b/4AA-large/train/HTFV-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.631 1.452 -0.980 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.499 1.306 0.841 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 27 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 28 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 29 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 30 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 31 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 32 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 42 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 43 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 44 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 45 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 46 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 47 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 48 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 49 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 50 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 51 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 52 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 61 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 62 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 63 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 64 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 65 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 66 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 67 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 68 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT VAL A 4 15.668 9.053 0.025 1.00 0.00 O +TER 71 VAL A 4 +END diff --git a/4AA-large/train/HTLT-traj-arrays.npz b/4AA-large/train/HTLT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2d1bea1dab80e2a1c09fb5eb77ebbd0018537adf --- /dev/null +++ b/4AA-large/train/HTLT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b9f84dc225785e4c0bf004cedb337bd0fe01863adfac2d80ad6e90549bd1afa2 +size 112373467 diff --git a/4AA-large/train/HTLT-traj-state0.pdb b/4AA-large/train/HTLT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c2970439719ad0745379435248b06bb07dd6a94a --- /dev/null +++ b/4AA-large/train/HTLT-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.500 1.309 0.843 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.631 1.441 -0.979 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 27 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 28 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 29 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 30 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 31 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 32 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 59 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 60 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 61 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 62 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 63 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 64 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 65 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT THR A 4 15.667 9.044 0.029 1.00 0.00 O +TER 68 THR A 4 +END diff --git a/4AA-large/train/HTME-traj-arrays.npz b/4AA-large/train/HTME-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..222f51e5579dfbaa770c98ee784f45efb94c246c --- /dev/null +++ b/4AA-large/train/HTME-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3453c67eb8369442da305d294128f3e2cac0d13d6606bc01a6506d9d631fee5e +size 110699192 diff --git a/4AA-large/train/HTME-traj-state0.pdb b/4AA-large/train/HTME-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef79a94f87ba1f8e688288f74fd0de078aae7c63 --- /dev/null +++ b/4AA-large/train/HTME-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.619 1.441 -0.971 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.508 1.308 0.851 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 27 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 28 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 29 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 30 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 31 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 32 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 45 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 46 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 47 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 48 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 49 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 61 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 62 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 63 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 64 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT GLU A 4 15.666 9.052 0.048 1.00 0.00 O +TER 67 GLU A 4 +END diff --git a/4AA-large/train/HVKG-traj-arrays.npz b/4AA-large/train/HVKG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eb5ad18841f55f1bf61d3e243b781bc2c016a576 --- /dev/null +++ b/4AA-large/train/HVKG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7da9388dfa6733ed0023eb37894166d48eebc5cb4cda19acffa7ca5e8cd7bdf8 +size 108987873 diff --git a/4AA-large/train/HVKG-traj-state0.pdb b/4AA-large/train/HVKG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..810c5a5adf5697e47c288a7bb8bba670dee5e876 --- /dev/null +++ b/4AA-large/train/HVKG-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.496 1.311 0.839 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.635 1.444 -0.982 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 50 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 51 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 52 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 53 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 54 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 55 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 56 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 63 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 64 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 65 OXT GLY A 4 15.647 9.042 -0.022 1.00 0.00 O +TER 66 GLY A 4 +END diff --git a/4AA-large/train/HVRL-traj-arrays.npz b/4AA-large/train/HVRL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8ac89858b3e492798d3fbf592e16bf30ed789d7c --- /dev/null +++ b/4AA-large/train/HVRL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e6249b71abcfb41ba4ea417a895680cf966ac71180e0c9d3574fd7eec137727 +size 132232872 diff --git a/4AA-large/train/HVRL-traj-state0.pdb b/4AA-large/train/HVRL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e1843f04ad98bafb8f17ffc4e09425ec5a4abd2 --- /dev/null +++ b/4AA-large/train/HVRL-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.640 1.441 -0.985 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.496 1.310 0.839 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 50 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 51 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 52 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 53 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 54 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 55 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 56 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 57 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 58 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 68 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 69 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 70 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 71 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 72 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 73 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 74 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 75 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 76 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 77 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT LEU A 4 15.667 9.062 0.034 1.00 0.00 O +TER 80 LEU A 4 +END diff --git a/4AA-large/train/HWGY-traj-arrays.npz b/4AA-large/train/HWGY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..37885f9b77d119ed13e66ad5cbc81da0adecb6b2 --- /dev/null +++ b/4AA-large/train/HWGY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9ec2e236375f3b4a276d1716f0967f58b98c47a9ba3da9f29fe74d0c309e861e +size 120775699 diff --git a/4AA-large/train/HWGY-traj-state0.pdb b/4AA-large/train/HWGY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b40be87b9b8c5ddbe7ec2085ddf8279032eb0274 --- /dev/null +++ b/4AA-large/train/HWGY-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.638 1.438 -0.984 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.496 1.305 0.838 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 29 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 30 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 31 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 32 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 33 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 34 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 35 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 36 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 37 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 38 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 39 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 40 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 41 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 42 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 49 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 50 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 51 N TYR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 52 H TYR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 53 CA TYR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 54 HA TYR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 55 CB TYR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 56 HB2 TYR A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 57 HB3 TYR A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 58 CG TYR A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 59 CD1 TYR A 4 16.620 6.312 -2.227 1.00 0.00 C +ATOM 60 HD1 TYR A 4 16.096 5.839 -3.058 1.00 0.00 H +ATOM 61 CE1 TYR A 4 18.019 6.315 -2.193 1.00 0.00 C +ATOM 62 HE1 TYR A 4 18.585 5.844 -2.997 1.00 0.00 H +ATOM 63 CZ TYR A 4 18.692 6.923 -1.126 1.00 0.00 C +ATOM 64 OH TYR A 4 20.051 6.926 -1.092 1.00 0.00 O +ATOM 65 HH TYR A 4 20.446 6.484 -1.848 1.00 0.00 H +ATOM 66 CE2 TYR A 4 17.965 7.528 -0.094 1.00 0.00 C +ATOM 67 HE2 TYR A 4 18.489 8.001 0.737 1.00 0.00 H +ATOM 68 CD2 TYR A 4 16.565 7.525 -0.128 1.00 0.00 C +ATOM 69 HD2 TYR A 4 15.999 7.996 0.676 1.00 0.00 H +ATOM 70 C TYR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 71 O TYR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 72 OXT TYR A 4 15.690 8.998 0.075 1.00 0.00 O +TER 73 TYR A 4 +END diff --git a/4AA-large/train/HYCW-traj-arrays.npz b/4AA-large/train/HYCW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..422bac9aa29266a58f638aeeb06200ae22dc0980 --- /dev/null +++ b/4AA-large/train/HYCW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e955b1c6dc96cbc31da36ac980a8b1cae91b01a4b660218efa3984f3c70eaf9 +size 127364672 diff --git a/4AA-large/train/HYCW-traj-state0.pdb b/4AA-large/train/HYCW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9bc6348043de9821426e34e83428220a653c7e35 --- /dev/null +++ b/4AA-large/train/HYCW-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.640 1.440 -0.985 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.496 1.310 0.840 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 29 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 30 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 31 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 32 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 33 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 34 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 35 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 36 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 37 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 38 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 39 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 49 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 50 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 60 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 61 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 62 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 63 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 64 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 65 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 66 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 67 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 68 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 69 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 70 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 71 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 72 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 73 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 74 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT TRP A 4 15.656 9.066 0.034 1.00 0.00 O +TER 77 TRP A 4 +END diff --git a/4AA-large/train/HYDT-traj-arrays.npz b/4AA-large/train/HYDT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8c0ff00dc12bc3d262d7c88c900030c29eae33c8 --- /dev/null +++ b/4AA-large/train/HYDT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:78b1a8673e59f24cbe0d049551a376fd431b9abd00464252d20db9a1e05a34cb +size 112411729 diff --git a/4AA-large/train/HYDT-traj-state0.pdb b/4AA-large/train/HYDT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8b5d5cca7e195a51fdf261814233874bb46c1da2 --- /dev/null +++ b/4AA-large/train/HYDT-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.497 1.309 0.840 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.642 1.443 -0.987 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 29 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 30 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 31 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 32 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 33 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 34 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 35 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 36 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 37 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 38 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 39 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 49 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 50 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 51 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 59 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 60 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 61 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 62 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 63 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 64 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 65 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT THR A 4 15.668 9.046 0.020 1.00 0.00 O +TER 68 THR A 4 +END diff --git a/4AA-large/train/HYQG-traj-arrays.npz b/4AA-large/train/HYQG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c6dbe90b0878a2b0d4d529be26f9496ecac9d182 --- /dev/null +++ b/4AA-large/train/HYQG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:76673b44ffc0578299b58c52d35bddf8faef4f578634f7ae4b19ca82806a4879 +size 109074104 diff --git a/4AA-large/train/HYQG-traj-state0.pdb b/4AA-large/train/HYQG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fe4ed92b116f9d2500311ab997846d93a199cbcc --- /dev/null +++ b/4AA-large/train/HYQG-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.494 1.309 0.837 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.642 1.446 -0.987 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 29 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 30 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 31 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 32 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 33 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 34 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 35 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 36 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 37 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 38 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 39 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 52 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 53 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 54 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 55 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 56 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 63 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 64 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 65 OXT GLY A 4 15.647 9.044 -0.020 1.00 0.00 O +TER 66 GLY A 4 +END diff --git a/4AA-large/train/IACG-traj-arrays.npz b/4AA-large/train/IACG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c7d8d83b7c734d91c25607bb53050d7b63c2da80 --- /dev/null +++ b/4AA-large/train/IACG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7a62e778c25203686abe8cb87c338cf87a5643da6b85151542f3c2319395ba75 +size 84064737 diff --git a/4AA-large/train/IACG-traj-state0.pdb b/4AA-large/train/IACG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9bf836c0a43e094fcfeabd8177567206ef00bca2 --- /dev/null +++ b/4AA-large/train/IACG-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.329 1.249 0.607 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.801 1.465 -1.085 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 40 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 41 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 48 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 49 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 50 OXT GLY A 4 15.647 9.042 -0.008 1.00 0.00 O +TER 51 GLY A 4 +END diff --git a/4AA-large/train/IAMS-traj-arrays.npz b/4AA-large/train/IAMS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2c21e178ed66c8478d79a7489e44f95e8ac7478f --- /dev/null +++ b/4AA-large/train/IAMS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d31ccc1c449719e56b98abcadb1e7b93848d912d224875e77d7d427ae6597d05 +size 100664749 diff --git a/4AA-large/train/IAMS-traj-state0.pdb b/4AA-large/train/IAMS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b8ce700ccfdcb894a5e1cc98f35c7f3b0d93797 --- /dev/null +++ b/4AA-large/train/IAMS-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.796 1.457 -1.083 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.263 0.607 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 43 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 44 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 45 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 46 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 47 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 57 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 58 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT SER A 4 15.666 9.048 0.032 1.00 0.00 O +TER 61 SER A 4 +END diff --git a/4AA-large/train/IAPW-traj-arrays.npz b/4AA-large/train/IAPW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d86e1a1e59a94d26dec0e808eff0de2d2420c7c7 --- /dev/null +++ b/4AA-large/train/IAPW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:86e14e9672b0cd441f70c3ebe1f0b2c5aa70fdf94c35e592bb8e490e0aa2b32a +size 117438888 diff --git a/4AA-large/train/IAPW-traj-state0.pdb b/4AA-large/train/IAPW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f3de91252e3e3523f6f111b86f5868d60e71dae --- /dev/null +++ b/4AA-large/train/IAPW-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.322 1.261 0.601 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.803 1.466 -1.087 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 34 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 35 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 36 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 37 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 38 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 39 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 40 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 41 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 42 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 43 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 44 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 45 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 46 N TRP A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 47 H TRP A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 48 CA TRP A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 49 HA TRP A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 50 CB TRP A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 51 HB2 TRP A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 52 HB3 TRP A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 53 CG TRP A 4 8.275 10.770 -3.787 1.00 0.00 C +ATOM 54 CD1 TRP A 4 7.056 11.237 -4.087 1.00 0.00 C +ATOM 55 HD1 TRP A 4 6.204 10.982 -3.457 1.00 0.00 H +ATOM 56 NE1 TRP A 4 7.190 12.027 -5.271 1.00 0.00 N +ATOM 57 HE1 TRP A 4 6.439 12.512 -5.741 1.00 0.00 H +ATOM 58 CE2 TRP A 4 8.445 12.021 -5.648 1.00 0.00 C +ATOM 59 CZ2 TRP A 4 9.016 12.663 -6.753 1.00 0.00 C +ATOM 60 HZ2 TRP A 4 8.393 13.258 -7.420 1.00 0.00 H +ATOM 61 CH2 TRP A 4 10.385 12.487 -6.919 1.00 0.00 C +ATOM 62 HH2 TRP A 4 10.897 12.958 -7.758 1.00 0.00 H +ATOM 63 CZ3 TRP A 4 11.100 11.737 -6.054 1.00 0.00 C +ATOM 64 HZ3 TRP A 4 12.172 11.609 -6.201 1.00 0.00 H +ATOM 65 CE3 TRP A 4 10.502 11.098 -4.948 1.00 0.00 C +ATOM 66 HE3 TRP A 4 11.111 10.500 -4.270 1.00 0.00 H +ATOM 67 CD2 TRP A 4 9.124 11.276 -4.780 1.00 0.00 C +ATOM 68 C TRP A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 69 O TRP A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 70 OXT TRP A 4 10.702 11.512 -3.503 1.00 0.00 O +TER 71 TRP A 4 +END diff --git a/4AA-large/train/ICDE-traj-arrays.npz b/4AA-large/train/ICDE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8a60ebb4dcbd0aebdd114c67573386d3533bd7f0 --- /dev/null +++ b/4AA-large/train/ICDE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5f417d73e52395bffd8b9dbb4789b76a562bbb1e02769f07b3d24dc5183b93ba +size 100759868 diff --git a/4AA-large/train/ICDE-traj-state0.pdb b/4AA-large/train/ICDE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..961939a8e8bdb84c98aafecef332d3b0b4dc248c --- /dev/null +++ b/4AA-large/train/ICDE-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.801 1.464 -1.086 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.326 1.256 0.605 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 30 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 31 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 41 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 42 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 43 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 55 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 56 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 57 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 58 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT GLU A 4 15.666 9.056 0.049 1.00 0.00 O +TER 61 GLU A 4 +END diff --git a/4AA-large/train/ICGA-traj-arrays.npz b/4AA-large/train/ICGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7d9ea74cf801b4f3cde1cfd0c98be168dae8e482 --- /dev/null +++ b/4AA-large/train/ICGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d5332cff6b2346d66818521aa3ced947008febd1567b265f5615d33a7174c0c5 +size 84155823 diff --git a/4AA-large/train/ICGA-traj-state0.pdb b/4AA-large/train/ICGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a7fdd0b6123bf3cf2c14ce4015036c38053672ac --- /dev/null +++ b/4AA-large/train/ICGA-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.802 1.462 -1.086 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.259 0.604 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 30 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 31 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 38 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 39 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 40 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 41 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 42 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 43 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 44 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 45 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 46 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 47 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 48 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 49 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 50 OXT ALA A 4 15.694 8.963 0.022 1.00 0.00 O +TER 51 ALA A 4 +END diff --git a/4AA-large/train/ICVG-traj-arrays.npz b/4AA-large/train/ICVG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f8460f6ec07a3ca7ba0b74a1f64e56eee3231c80 --- /dev/null +++ b/4AA-large/train/ICVG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:64b9991e9c51cc766d676d93b55db55446755fe6cd1acb20330fd7388c890138 +size 94100594 diff --git a/4AA-large/train/ICVG-traj-state0.pdb b/4AA-large/train/ICVG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ed2b4fa791d4f228672e4c3f75e019cdfc2bd758 --- /dev/null +++ b/4AA-large/train/ICVG-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.320 1.256 0.595 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.812 1.458 -1.091 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 30 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 31 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 40 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 41 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 42 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 43 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 46 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 54 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 55 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 56 OXT GLY A 4 15.647 9.042 -0.006 1.00 0.00 O +TER 57 GLY A 4 +END diff --git a/4AA-large/train/IDNP-traj-arrays.npz b/4AA-large/train/IDNP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..232d20bb4c8511066bc297d9013eea4c6496eb4f --- /dev/null +++ b/4AA-large/train/IDNP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ac6c90ec16d40a204ff7e12b8db36a72ff50774abeb1eecafa84df8493146b63 +size 104039212 diff --git a/4AA-large/train/IDNP-traj-state0.pdb b/4AA-large/train/IDNP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..41f5e14157fa429253c8cb4d3b99370c6051f937 --- /dev/null +++ b/4AA-large/train/IDNP-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.809 1.458 -1.090 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.321 1.262 0.599 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 30 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 31 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 32 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 42 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 43 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 44 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 45 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 46 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 50 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 51 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 52 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 53 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 54 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 55 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 56 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 57 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 58 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 59 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 60 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 61 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 62 OXT PRO A 4 15.666 7.081 1.227 1.00 0.00 O +TER 63 PRO A 4 +END diff --git a/4AA-large/train/IDPA-traj-arrays.npz b/4AA-large/train/IDPA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7dbb4704c5f889a5679304fbce303121a2870ff5 --- /dev/null +++ b/4AA-large/train/IDPA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d37f593717d97fec547e4b74425ad30f8327b4530cd541ed1153492366c341c1 +size 97503019 diff --git a/4AA-large/train/IDPA-traj-state0.pdb b/4AA-large/train/IDPA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f685cbbf71d03e4328a0fd22fdaf85ab80399a54 --- /dev/null +++ b/4AA-large/train/IDPA-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.324 1.254 0.602 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.803 1.463 -1.087 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 30 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 31 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 32 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 36 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 37 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 38 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 39 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 40 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 41 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 42 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 43 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 44 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 45 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 46 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 47 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 48 N ALA A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 49 H ALA A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 50 CA ALA A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 51 HA ALA A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 52 CB ALA A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 53 HB1 ALA A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 54 HB2 ALA A 4 8.480 10.521 -3.491 1.00 0.00 H +ATOM 55 HB3 ALA A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 56 C ALA A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 57 O ALA A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 58 OXT ALA A 4 10.666 11.506 -3.512 1.00 0.00 O +TER 59 ALA A 4 +END diff --git a/4AA-large/train/IDYS-traj-arrays.npz b/4AA-large/train/IDYS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..64f485c983eeef39d9cbb49b27fdd64e8b3c8753 --- /dev/null +++ b/4AA-large/train/IDYS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b3f257bf3ecbca42cd25cc6aa96db295d1418dfa731c06a12aac8fde65a1de2f +size 110663527 diff --git a/4AA-large/train/IDYS-traj-state0.pdb b/4AA-large/train/IDYS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e1a3c14ed345e1ffe52c8ff34b38b255a828e994 --- /dev/null +++ b/4AA-large/train/IDYS-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.809 1.461 -1.090 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.319 1.266 0.597 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 30 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 31 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 32 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 42 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 43 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 44 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 45 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 46 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 47 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 48 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 49 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 50 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 51 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 52 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 53 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 63 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 64 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT SER A 4 15.667 9.047 0.007 1.00 0.00 O +TER 67 SER A 4 +END diff --git a/4AA-large/train/IEAV-traj-arrays.npz b/4AA-large/train/IEAV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7db3d28dfaa98ef1f585fba0dad6977fd7530e02 --- /dev/null +++ b/4AA-large/train/IEAV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bd55d206fc02c2d798e094cc6ced3d8a695656a2facd957b0d947fe26c21bc05 +size 105821325 diff --git a/4AA-large/train/IEAV-traj-state0.pdb b/4AA-large/train/IEAV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8dc477796989866f3dd3f76337715874560f5544 --- /dev/null +++ b/4AA-large/train/IEAV-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.800 1.464 -1.085 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.327 1.259 0.608 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 32 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 33 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 34 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 35 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 44 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 54 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 55 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 56 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 57 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 60 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT VAL A 4 15.666 9.049 0.063 1.00 0.00 O +TER 64 VAL A 4 +END diff --git a/4AA-large/train/IELV-traj-arrays.npz b/4AA-large/train/IELV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5a02296d180cc5954c5e82b161eaef8c3e747800 --- /dev/null +++ b/4AA-large/train/IELV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f596c2efbbccaf950e7ab9f217b5b13f3d83aae71fa67530a4f938d9e1ca7da7 +size 120750887 diff --git a/4AA-large/train/IELV-traj-state0.pdb b/4AA-large/train/IELV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c589e8f387f1126cbbb9e0fa8e93110f335900ec --- /dev/null +++ b/4AA-large/train/IELV-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.800 1.466 -1.085 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.330 1.253 0.611 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 32 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 33 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 34 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 35 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 47 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 48 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 49 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 50 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 53 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 63 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 64 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 65 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 66 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 67 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 68 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 69 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 70 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT VAL A 4 15.666 9.054 0.054 1.00 0.00 O +TER 73 VAL A 4 +END diff --git a/4AA-large/train/IEQK-traj-arrays.npz b/4AA-large/train/IEQK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..619098e504f1ed29f5e10dfbb99fa97c49b2fd7a --- /dev/null +++ b/4AA-large/train/IEQK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:79d54bdb5bdbeb16b8ea2f7e35a40851e14ace1c9e5d28fd21a62be245954b12 +size 127401397 diff --git a/4AA-large/train/IEQK-traj-state0.pdb b/4AA-large/train/IEQK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..de214c5299d111e90094bae8c933363c9211a396 --- /dev/null +++ b/4AA-large/train/IEQK-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.801 1.463 -1.085 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.260 0.607 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 32 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 33 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 34 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 35 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 48 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 49 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 50 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 51 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 52 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 68 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 69 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 70 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 71 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 72 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 73 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 74 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT LYS A 4 15.666 9.052 0.044 1.00 0.00 O +TER 77 LYS A 4 +END diff --git a/4AA-large/train/IFTY-traj-arrays.npz b/4AA-large/train/IFTY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..04fd0840fca6b1792ba0895b9cf64a444ecf92f5 --- /dev/null +++ b/4AA-large/train/IFTY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0ebdfe76caeeca768fb2dcf99ec7e433007b60c7f1076dc9c87e883f22cbdbc5 +size 129086949 diff --git a/4AA-large/train/IFTY-traj-state0.pdb b/4AA-large/train/IFTY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e6c42d0ea7665e466c3b6a13b3c67724d8caa91 --- /dev/null +++ b/4AA-large/train/IFTY-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.325 1.262 0.606 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.803 1.456 -1.086 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 31 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 32 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 33 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 34 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 35 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 36 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 37 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 38 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 39 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 40 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 49 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 50 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 51 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 52 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 53 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 54 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 64 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 65 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 66 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 67 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 68 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 69 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 70 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 71 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 72 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 73 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 74 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 75 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT TYR A 4 15.661 9.065 0.074 1.00 0.00 O +TER 78 TYR A 4 +END diff --git a/4AA-large/train/IGGP-traj-arrays.npz b/4AA-large/train/IGGP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..40385e1d2b2397b2e5022c4fb7c9b458407cd373 --- /dev/null +++ b/4AA-large/train/IGGP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e1040494e9c90b325840cf1860c2d5946e06cd4c65741ec4b9b4884cf879f8b1 +size 84077787 diff --git a/4AA-large/train/IGGP-traj-state0.pdb b/4AA-large/train/IGGP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a22b601bb13460f974060b0c5d56247b6ccbf52b --- /dev/null +++ b/4AA-large/train/IGGP-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.803 1.458 -1.086 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.321 1.273 0.605 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 34 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 35 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 36 N PRO A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 37 CD PRO A 4 11.703 9.016 0.000 1.00 0.00 C +ATOM 38 HD2 PRO A 4 11.396 9.270 1.014 1.00 0.00 H +ATOM 39 HD3 PRO A 4 10.828 8.991 -0.649 1.00 0.00 H +ATOM 40 CG PRO A 4 12.776 9.925 -0.522 1.00 0.00 C +ATOM 41 HG2 PRO A 4 12.732 10.872 0.016 1.00 0.00 H +ATOM 42 HG3 PRO A 4 12.626 10.106 -1.586 1.00 0.00 H +ATOM 43 CB PRO A 4 14.083 9.211 -0.276 1.00 0.00 C +ATOM 44 HB2 PRO A 4 14.580 9.658 0.586 1.00 0.00 H +ATOM 45 HB3 PRO A 4 14.720 9.314 -1.155 1.00 0.00 H +ATOM 46 CA PRO A 4 13.798 7.708 0.000 1.00 0.00 C +ATOM 47 HA PRO A 4 14.196 7.212 -0.886 1.00 0.00 H +ATOM 48 C PRO A 4 14.345 7.030 1.248 1.00 0.00 C +ATOM 49 O PRO A 4 13.582 6.516 2.064 1.00 0.00 O +ATOM 50 OXT PRO A 4 15.630 7.120 1.227 1.00 0.00 O +TER 51 PRO A 4 +END diff --git a/4AA-large/train/IGHP-traj-arrays.npz b/4AA-large/train/IGHP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3db2d9600725b016f4511de1a0f7a2d6ffdc0f56 --- /dev/null +++ b/4AA-large/train/IGHP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e25da0f1610cccd94f40eafe5c09c3b6254c144e9b4f450b136ebdf592f37c3e +size 100601771 diff --git a/4AA-large/train/IGHP-traj-state0.pdb b/4AA-large/train/IGHP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..05bdd5554d78c0c95b42bb02fccc41cdc765f510 --- /dev/null +++ b/4AA-large/train/IGHP-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.324 1.255 0.601 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.801 1.468 -1.086 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 N HIS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H HIS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA HIS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA HIS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 CB HIS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 34 HB2 HIS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 35 HB3 HIS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 36 CG HIS A 3 10.330 8.898 1.321 1.00 0.00 C +ATOM 37 ND1 HIS A 3 10.062 9.754 2.383 1.00 0.00 N +ATOM 38 CE1 HIS A 3 10.730 10.874 2.183 1.00 0.00 C +ATOM 39 HE1 HIS A 3 10.658 11.688 2.905 1.00 0.00 H +ATOM 40 NE2 HIS A 3 11.401 10.776 1.062 1.00 0.00 N +ATOM 41 HE2 HIS A 3 11.994 11.497 0.677 1.00 0.00 H +ATOM 42 CD2 HIS A 3 11.180 9.561 0.492 1.00 0.00 C +ATOM 43 HD2 HIS A 3 11.662 9.306 -0.451 1.00 0.00 H +ATOM 44 C HIS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 45 O HIS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 46 N PRO A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 47 CD PRO A 4 11.675 9.035 0.000 1.00 0.00 C +ATOM 48 HD2 PRO A 4 11.365 9.286 1.014 1.00 0.00 H +ATOM 49 HD3 PRO A 4 10.800 8.999 -0.649 1.00 0.00 H +ATOM 50 CG PRO A 4 12.736 9.958 -0.522 1.00 0.00 C +ATOM 51 HG2 PRO A 4 12.681 10.904 0.016 1.00 0.00 H +ATOM 52 HG3 PRO A 4 12.584 10.136 -1.586 1.00 0.00 H +ATOM 53 CB PRO A 4 14.053 9.260 -0.276 1.00 0.00 C +ATOM 54 HB2 PRO A 4 14.543 9.713 0.586 1.00 0.00 H +ATOM 55 HB3 PRO A 4 14.688 9.370 -1.155 1.00 0.00 H +ATOM 56 CA PRO A 4 13.786 7.753 0.000 1.00 0.00 C +ATOM 57 HA PRO A 4 14.190 7.262 -0.886 1.00 0.00 H +ATOM 58 C PRO A 4 14.340 7.082 1.248 1.00 0.00 C +ATOM 59 O PRO A 4 13.584 6.558 2.064 1.00 0.00 O +ATOM 60 OXT PRO A 4 15.625 7.178 1.226 1.00 0.00 O +TER 61 PRO A 4 +END diff --git a/4AA-large/train/IGKI-traj-arrays.npz b/4AA-large/train/IGKI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cc1fa4f6913f1f51c053e800f619abc27c4458b3 --- /dev/null +++ b/4AA-large/train/IGKI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2f731ed8f0999d2131f770bc2df06e31cccf00dc3a31d7bb74a2ab347d8964ca +size 117286660 diff --git a/4AA-large/train/IGKI-traj-state0.pdb b/4AA-large/train/IGKI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..437969218da9106e0bfa41dbcb791535e5807235 --- /dev/null +++ b/4AA-large/train/IGKI-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.328 1.257 0.608 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.806 1.458 -1.088 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 N LYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H LYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA LYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA LYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 CB LYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 34 HB2 LYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 35 HB3 LYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 36 CG LYS A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 37 HG2 LYS A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 38 HG3 LYS A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 39 CD LYS A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 40 HD2 LYS A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 41 HD3 LYS A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 42 CE LYS A 3 10.681 11.050 2.389 1.00 0.00 C +ATOM 43 HE2 LYS A 3 11.763 10.916 2.380 1.00 0.00 H +ATOM 44 HE3 LYS A 3 10.374 11.585 1.491 1.00 0.00 H +ATOM 45 NZ LYS A 3 10.293 11.824 3.577 1.00 0.00 N +ATOM 46 HZ1 LYS A 3 10.578 11.328 4.410 1.00 0.00 H +ATOM 47 HZ2 LYS A 3 10.744 12.727 3.552 1.00 0.00 H +ATOM 48 HZ3 LYS A 3 9.291 11.948 3.585 1.00 0.00 H +ATOM 49 C LYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 50 O LYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 51 N ILE A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 52 H ILE A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 53 CA ILE A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 54 HA ILE A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 55 CB ILE A 4 14.301 7.040 -1.245 1.00 0.00 C +ATOM 56 HB ILE A 4 13.950 6.008 -1.246 1.00 0.00 H +ATOM 57 CG2 ILE A 4 13.784 7.753 -2.490 1.00 0.00 C +ATOM 58 HG21 ILE A 4 14.134 8.785 -2.491 1.00 0.00 H +ATOM 59 HG22 ILE A 4 14.153 7.244 -3.381 1.00 0.00 H +ATOM 60 HG23 ILE A 4 12.694 7.740 -2.491 1.00 0.00 H +ATOM 61 CG1 ILE A 4 15.826 7.059 -1.245 1.00 0.00 C +ATOM 62 HG12 ILE A 4 16.177 8.090 -1.245 1.00 0.00 H +ATOM 63 HG13 ILE A 4 16.196 6.549 -0.355 1.00 0.00 H +ATOM 64 CD1 ILE A 4 16.343 6.346 -2.490 1.00 0.00 C +ATOM 65 HD11 ILE A 4 15.973 6.855 -3.381 1.00 0.00 H +ATOM 66 HD12 ILE A 4 17.433 6.359 -2.491 1.00 0.00 H +ATOM 67 HD13 ILE A 4 15.992 5.314 -2.491 1.00 0.00 H +ATOM 68 C ILE A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 69 O ILE A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 70 OXT ILE A 4 15.602 9.151 0.049 1.00 0.00 O +TER 71 ILE A 4 +END diff --git a/4AA-large/train/IGKP-traj-arrays.npz b/4AA-large/train/IGKP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d7fe2a80d021d06951daa4b7675232612814e420 --- /dev/null +++ b/4AA-large/train/IGKP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5f46f6a0f666277dc35b9ba8a39f38895a371f553f0c6efd9a2b831606b55376 +size 108931246 diff --git a/4AA-large/train/IGKP-traj-state0.pdb b/4AA-large/train/IGKP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8c55e8d546593c3487af37291ea526d7948241a --- /dev/null +++ b/4AA-large/train/IGKP-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.808 1.463 -1.089 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.320 1.263 0.599 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 N LYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H LYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA LYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA LYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 CB LYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 34 HB2 LYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 35 HB3 LYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 36 CG LYS A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 37 HG2 LYS A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 38 HG3 LYS A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 39 CD LYS A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 40 HD2 LYS A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 41 HD3 LYS A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 42 CE LYS A 3 10.681 11.050 2.389 1.00 0.00 C +ATOM 43 HE2 LYS A 3 11.763 10.916 2.380 1.00 0.00 H +ATOM 44 HE3 LYS A 3 10.374 11.585 1.491 1.00 0.00 H +ATOM 45 NZ LYS A 3 10.293 11.824 3.577 1.00 0.00 N +ATOM 46 HZ1 LYS A 3 10.578 11.328 4.410 1.00 0.00 H +ATOM 47 HZ2 LYS A 3 10.744 12.727 3.552 1.00 0.00 H +ATOM 48 HZ3 LYS A 3 9.291 11.948 3.585 1.00 0.00 H +ATOM 49 C LYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 50 O LYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 51 N PRO A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 52 CD PRO A 4 11.675 9.035 0.000 1.00 0.00 C +ATOM 53 HD2 PRO A 4 11.365 9.286 1.014 1.00 0.00 H +ATOM 54 HD3 PRO A 4 10.800 8.999 -0.649 1.00 0.00 H +ATOM 55 CG PRO A 4 12.736 9.958 -0.522 1.00 0.00 C +ATOM 56 HG2 PRO A 4 12.681 10.904 0.016 1.00 0.00 H +ATOM 57 HG3 PRO A 4 12.584 10.136 -1.586 1.00 0.00 H +ATOM 58 CB PRO A 4 14.053 9.260 -0.276 1.00 0.00 C +ATOM 59 HB2 PRO A 4 14.543 9.713 0.586 1.00 0.00 H +ATOM 60 HB3 PRO A 4 14.688 9.370 -1.155 1.00 0.00 H +ATOM 61 CA PRO A 4 13.786 7.753 0.000 1.00 0.00 C +ATOM 62 HA PRO A 4 14.190 7.262 -0.886 1.00 0.00 H +ATOM 63 C PRO A 4 14.340 7.082 1.248 1.00 0.00 C +ATOM 64 O PRO A 4 13.584 6.558 2.064 1.00 0.00 O +ATOM 65 OXT PRO A 4 15.625 7.181 1.226 1.00 0.00 O +TER 66 PRO A 4 +END diff --git a/4AA-large/train/IGSE-traj-arrays.npz b/4AA-large/train/IGSE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d0cc96aac28b831583b98a8df59affef7235effa --- /dev/null +++ b/4AA-large/train/IGSE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d8de79535022e11b7808741f01fd162573dc3b843beda2855b795405d40e66ed +size 92386226 diff --git a/4AA-large/train/IGSE-traj-state0.pdb b/4AA-large/train/IGSE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..266a31c43412652238e0db1a248132cb6a65c949 --- /dev/null +++ b/4AA-large/train/IGSE-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.323 1.271 0.607 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.799 1.459 -1.085 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 N SER A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H SER A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA SER A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA SER A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 CB SER A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 34 HB2 SER A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 35 HB3 SER A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 36 OG SER A 3 10.361 8.797 1.197 1.00 0.00 O +ATOM 37 HG SER A 3 10.108 9.303 1.973 1.00 0.00 H +ATOM 38 C SER A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 39 O SER A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 40 N GLU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 41 H GLU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 42 CA GLU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 43 HA GLU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 44 CB GLU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 45 HB2 GLU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 46 HB3 GLU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 47 CG GLU A 4 15.850 7.088 -1.195 1.00 0.00 C +ATOM 48 HG2 GLU A 4 16.187 8.125 -1.186 1.00 0.00 H +ATOM 49 HG3 GLU A 4 16.206 6.583 -0.296 1.00 0.00 H +ATOM 50 CD GLU A 4 16.409 6.382 -2.429 1.00 0.00 C +ATOM 51 OE1 GLU A 4 16.607 7.087 -3.454 1.00 0.00 O +ATOM 52 OE2 GLU A 4 16.631 5.146 -2.334 1.00 0.00 O +ATOM 53 C GLU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 54 O GLU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 55 OXT GLU A 4 15.601 9.149 0.062 1.00 0.00 O +TER 56 GLU A 4 +END diff --git a/4AA-large/train/IHKV-traj-arrays.npz b/4AA-large/train/IHKV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bd8317056d0d88efe6c191d6261808b0dd6c4c07 --- /dev/null +++ b/4AA-large/train/IHKV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba8f058317fd3dea47c483949ee27304495d1b27c05b795a9060f1b3f078d538 +size 129030301 diff --git a/4AA-large/train/IHKV-traj-state0.pdb b/4AA-large/train/IHKV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..73873eab7c322f8f19dff5b21a5bf93fd92f338c --- /dev/null +++ b/4AA-large/train/IHKV-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.324 1.259 0.604 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.802 1.463 -1.086 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 31 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 32 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 33 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 34 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 35 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 36 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 37 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 53 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 54 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 55 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 56 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 57 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 58 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 59 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 68 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 69 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 70 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 71 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 72 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 73 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 74 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 75 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT VAL A 4 15.667 9.052 0.042 1.00 0.00 O +TER 78 VAL A 4 +END diff --git a/4AA-large/train/IIDL-traj-arrays.npz b/4AA-large/train/IIDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2ac2c73c75c254a1c6c87cfec4342dbe7cac45ce --- /dev/null +++ b/4AA-large/train/IIDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:670e32faf5390cdc9c3b5accb6e370cb50e6130583022a637d7c9f09d2bc2eda +size 120701375 diff --git a/4AA-large/train/IIDL-traj-state0.pdb b/4AA-large/train/IIDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..145b7ff64496655bf57183cdde9784dbbefd4aba --- /dev/null +++ b/4AA-large/train/IIDL-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.330 1.259 0.613 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.794 1.461 -1.082 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 27 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 28 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 29 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 30 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 31 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 32 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 33 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 34 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 35 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 36 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 37 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 38 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 39 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 49 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 50 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 51 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 63 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 64 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 65 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 66 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 67 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 68 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 69 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 70 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT LEU A 4 15.667 9.066 0.040 1.00 0.00 O +TER 73 LEU A 4 +END diff --git a/4AA-large/train/IIFC-traj-arrays.npz b/4AA-large/train/IIFC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9cb4d701487f4ca161617d108b28fe818ee6563e --- /dev/null +++ b/4AA-large/train/IIFC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:942617ffa49d6d1cfa45d6fe78aed9c792494aef085f0ddca845ff0e9f062a9b +size 120679536 diff --git a/4AA-large/train/IIFC-traj-state0.pdb b/4AA-large/train/IIFC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..879335be4b47eb596f4211707ce91adf55981357 --- /dev/null +++ b/4AA-large/train/IIFC-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.795 1.457 -1.083 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.327 1.260 0.609 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 27 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 28 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 29 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 30 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 31 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 32 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 33 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 34 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 35 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 36 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 37 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 38 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 39 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 49 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 50 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 51 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 52 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 53 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 54 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 55 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 56 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 57 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 58 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 59 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 69 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 70 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT CYS A 4 15.666 9.046 0.010 1.00 0.00 O +TER 73 CYS A 4 +END diff --git a/4AA-large/train/IKAR-traj-arrays.npz b/4AA-large/train/IKAR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1d91755ef216d3756894fc08c8a651b6fbf93541 --- /dev/null +++ b/4AA-large/train/IKAR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cd74de434401082ea994ef21ec70f1e54367d94060b3a54533258354634eb5c5 +size 130822580 diff --git a/4AA-large/train/IKAR-traj-state0.pdb b/4AA-large/train/IKAR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8c05ee7a9c8caeb350f11b0d0ee04b30e7ec8b97 --- /dev/null +++ b/4AA-large/train/IKAR-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.796 1.463 -1.084 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.326 1.254 0.604 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 36 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 37 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 38 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 39 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 40 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 41 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 42 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 51 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 68 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 69 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 70 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 71 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 72 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 73 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 74 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 75 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 76 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT ARG A 4 15.665 9.049 0.065 1.00 0.00 O +TER 79 ARG A 4 +END diff --git a/4AA-large/train/IKVV-traj-arrays.npz b/4AA-large/train/IKVV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d7ee933065b1d2e1081a0d0c18cf5f952a6aa228 --- /dev/null +++ b/4AA-large/train/IKVV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5db0fe215366450c3b34b06b39f77272f1ac7222350d7eed77845f086662a8dc +size 127422178 diff --git a/4AA-large/train/IKVV-traj-state0.pdb b/4AA-large/train/IKVV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..61e1bc39beec68a7b5826fb89031a18428ceb34f --- /dev/null +++ b/4AA-large/train/IKVV-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.320 1.272 0.601 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.810 1.457 -1.090 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 36 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 37 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 38 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 39 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 40 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 41 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 42 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 51 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 52 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 53 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 54 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 55 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 56 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 57 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 58 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 67 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 68 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 69 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 70 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 71 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 72 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 73 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 74 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT VAL A 4 15.666 9.051 0.058 1.00 0.00 O +TER 77 VAL A 4 +END diff --git a/4AA-large/train/ILHG-traj-arrays.npz b/4AA-large/train/ILHG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..479240569728fc4d8f26d09276700c1ffab5b3bb --- /dev/null +++ b/4AA-large/train/ILHG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:492b6e254a2fdc4c03a303f8d58ba219e5bee9753671de1e8045653b2e3ed473 +size 109027729 diff --git a/4AA-large/train/ILHG-traj-state0.pdb b/4AA-large/train/ILHG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e46bd434493dd696338979d63787bc6650f4432 --- /dev/null +++ b/4AA-large/train/ILHG-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.325 1.260 0.606 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.801 1.463 -1.086 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 49 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 50 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 51 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 52 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 53 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 54 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 55 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 56 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 63 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 64 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 65 OXT GLY A 4 15.646 9.045 -0.037 1.00 0.00 O +TER 66 GLY A 4 +END diff --git a/4AA-large/train/ILIV-traj-arrays.npz b/4AA-large/train/ILIV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4f5451c6f82d3d5e9a5eb054aade22a674c45221 --- /dev/null +++ b/4AA-large/train/ILIV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1bc742b618f339ddd96e733491a503b7a3634c4957a5dc1d457990f4e34665d1 +size 127369099 diff --git a/4AA-large/train/ILIV-traj-state0.pdb b/4AA-large/train/ILIV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0d1241c17251a0f7867d656081ff82703a883184 --- /dev/null +++ b/4AA-large/train/ILIV-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.801 1.462 -1.086 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.323 1.266 0.604 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 46 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 47 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 48 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 49 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 50 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 51 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 52 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 53 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 54 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 55 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 56 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 57 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 58 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 67 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 68 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 69 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 70 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 71 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 72 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 73 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 74 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT VAL A 4 15.667 9.051 0.054 1.00 0.00 O +TER 77 VAL A 4 +END diff --git a/4AA-large/train/IMDL-traj-arrays.npz b/4AA-large/train/IMDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1ca79808402e5072d264064fd890d89f60cfb7b2 --- /dev/null +++ b/4AA-large/train/IMDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b65b271972c6143183a60f3e28f02776f5c6aae383fe012edf30d6c99fa440e7 +size 117409038 diff --git a/4AA-large/train/IMDL-traj-state0.pdb b/4AA-large/train/IMDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..191c9d7f848d695f4693987ca90b8fd2ea59dad8 --- /dev/null +++ b/4AA-large/train/IMDL-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.800 1.467 -1.085 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.324 1.258 0.604 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 33 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 34 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 35 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 36 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 37 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 47 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 48 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 49 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 61 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 62 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 63 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 64 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 67 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 68 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT LEU A 4 15.667 9.066 0.040 1.00 0.00 O +TER 71 LEU A 4 +END diff --git a/4AA-large/train/IMLV-traj-arrays.npz b/4AA-large/train/IMLV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d6915f466c13f5ab5011e1418afbdc6007517a6e --- /dev/null +++ b/4AA-large/train/IMLV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:814e26d767028298fa6f21348fca973f311dd5d75bc1bbf2cc4f25c29d0fbe76 +size 124085975 diff --git a/4AA-large/train/IMLV-traj-state0.pdb b/4AA-large/train/IMLV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..83b009d2e9105bd0982d61da0e10a7f7bd5c1cf8 --- /dev/null +++ b/4AA-large/train/IMLV-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.797 1.465 -1.084 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.265 0.607 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 33 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 34 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 35 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 36 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 37 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 49 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 50 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 51 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 52 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 55 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 56 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 65 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 66 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 67 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 68 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 69 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 70 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 71 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 72 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT VAL A 4 15.666 9.054 0.054 1.00 0.00 O +TER 75 VAL A 4 +END diff --git a/4AA-large/train/INCK-traj-arrays.npz b/4AA-large/train/INCK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6fc138bad5f3287dda7a39b6a4987d305c1e749b --- /dev/null +++ b/4AA-large/train/INCK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:94e44868fcb1a6491523bf7f10aaa4d5f6b248c69278a5259089ca6b2f80760e +size 115768786 diff --git a/4AA-large/train/INCK-traj-state0.pdb b/4AA-large/train/INCK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb2d05de8a636a235aba6a19553dfd8f96712b9e --- /dev/null +++ b/4AA-large/train/INCK-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.322 1.270 0.605 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.801 1.461 -1.086 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 30 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 31 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 32 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 33 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 34 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 44 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 45 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 57 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 58 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 59 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 60 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 61 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 62 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 63 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 64 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 65 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 66 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 67 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT LYS A 4 15.665 9.051 0.057 1.00 0.00 O +TER 70 LYS A 4 +END diff --git a/4AA-large/train/INLR-traj-arrays.npz b/4AA-large/train/INLR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e39f739a31918c9089276b2ef8142a4a6810e506 --- /dev/null +++ b/4AA-large/train/INLR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:64fcdce45372b1d0a5d3af290f02e6818978bf5257364685e7ee672394f295f7 +size 132418653 diff --git a/4AA-large/train/INLR-traj-state0.pdb b/4AA-large/train/INLR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..15f5514d484d1d33af399232a48390721019d0eb --- /dev/null +++ b/4AA-large/train/INLR-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.801 1.466 -1.086 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.323 1.265 0.605 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 30 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 31 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 32 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 33 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 34 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 46 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 47 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 48 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 49 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 52 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 68 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 69 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 70 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 71 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 72 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 73 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 74 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 75 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 76 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 77 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT ARG A 4 15.665 9.055 0.055 1.00 0.00 O +TER 80 ARG A 4 +END diff --git a/4AA-large/train/INYE-traj-arrays.npz b/4AA-large/train/INYE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..77bfae9b117c797955e6e7d990b3ee3af6e91feb --- /dev/null +++ b/4AA-large/train/INYE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:796362dc9d62b0d8313f4ce3b3502fe2ddd1975227f5bc5f87d342e8a2f18f97 +size 120676331 diff --git a/4AA-large/train/INYE-traj-state0.pdb b/4AA-large/train/INYE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..53a7e5e82b5eb54b6a142872d48511f05caf1638 --- /dev/null +++ b/4AA-large/train/INYE-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.328 1.248 0.605 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.803 1.465 -1.087 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 30 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 31 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 32 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 33 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 34 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 44 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 45 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 46 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 47 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 48 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 49 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 50 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 51 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 52 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 53 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 54 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 55 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 65 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 66 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 67 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 68 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 69 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 70 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT GLU A 4 15.667 9.051 0.023 1.00 0.00 O +TER 73 GLU A 4 +END diff --git a/4AA-large/train/IPEK-traj-arrays.npz b/4AA-large/train/IPEK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..de3709c864aef4736a8a0e76d94a6df2b1ad611b --- /dev/null +++ b/4AA-large/train/IPEK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a92fa1afa7ca962313807de0f08f03d748c5e1d609335462656ad55771103d8e +size 122442875 diff --git a/4AA-large/train/IPEK-traj-state0.pdb b/4AA-large/train/IPEK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7224f0fffa5489178e24d78467ebf0a46b71ab0a --- /dev/null +++ b/4AA-large/train/IPEK-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.323 1.257 0.602 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.804 1.458 -1.087 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 24 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 25 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 26 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 27 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 28 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 29 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 30 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 31 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 32 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 33 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 34 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 35 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 36 N GLU A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 37 H GLU A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 38 CA GLU A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 39 HA GLU A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 40 CB GLU A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 41 HB2 GLU A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 42 HB3 GLU A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 43 CG GLU A 3 10.520 0.460 3.826 1.00 0.00 C +ATOM 44 HG2 GLU A 3 11.598 0.592 3.733 1.00 0.00 H +ATOM 45 HG3 GLU A 3 10.170 0.958 4.730 1.00 0.00 H +ATOM 46 CD GLU A 3 10.195 -1.030 3.907 1.00 0.00 C +ATOM 47 OE1 GLU A 3 10.971 -1.822 3.310 1.00 0.00 O +ATOM 48 OE2 GLU A 3 9.173 -1.361 4.566 1.00 0.00 O +ATOM 49 C GLU A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 50 O GLU A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 51 N LYS A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 52 H LYS A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 53 CA LYS A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 54 HA LYS A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 55 CB LYS A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 56 HB2 LYS A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 57 HB3 LYS A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 58 CG LYS A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 59 HG2 LYS A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 60 HG3 LYS A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 61 CD LYS A 4 16.307 5.155 3.562 1.00 0.00 C +ATOM 62 HD2 LYS A 4 15.959 5.659 2.660 1.00 0.00 H +ATOM 63 HD3 LYS A 4 15.910 5.666 4.439 1.00 0.00 H +ATOM 64 CE LYS A 4 17.831 5.185 3.604 1.00 0.00 C +ATOM 65 HE2 LYS A 4 18.180 4.682 4.507 1.00 0.00 H +ATOM 66 HE3 LYS A 4 18.230 4.674 2.728 1.00 0.00 H +ATOM 67 NZ LYS A 4 18.294 6.580 3.611 1.00 0.00 N +ATOM 68 HZ1 LYS A 4 17.926 7.053 4.424 1.00 0.00 H +ATOM 69 HZ2 LYS A 4 19.304 6.599 3.640 1.00 0.00 H +ATOM 70 HZ3 LYS A 4 17.972 7.046 2.775 1.00 0.00 H +ATOM 71 C LYS A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 72 O LYS A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 73 OXT LYS A 4 15.657 1.596 4.727 1.00 0.00 O +TER 74 LYS A 4 +END diff --git a/4AA-large/train/IPGI-traj-arrays.npz b/4AA-large/train/IPGI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a886182e0061d4bd62d7a802bdd1953b34988757 --- /dev/null +++ b/4AA-large/train/IPGI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:79948f8d2f722247b4138f676f0c093ab7d74473f5b6e725b95162ab36050e84 +size 104077478 diff --git a/4AA-large/train/IPGI-traj-state0.pdb b/4AA-large/train/IPGI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a0142b76e1aa218a95c7a2157cba0544d5a2fde6 --- /dev/null +++ b/4AA-large/train/IPGI-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.325 1.257 0.605 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.801 1.461 -1.086 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 24 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 25 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 26 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 27 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 28 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 29 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 30 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 31 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 32 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 33 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 34 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 35 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 36 N GLY A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 37 H GLY A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 38 CA GLY A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 39 HA2 GLY A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 40 HA3 GLY A 3 9.909 1.488 2.574 1.00 0.00 H +ATOM 41 C GLY A 3 11.670 2.699 2.445 1.00 0.00 C +ATOM 42 O GLY A 3 12.179 3.278 1.488 1.00 0.00 O +ATOM 43 N ILE A 4 12.387 2.176 3.442 1.00 0.00 N +ATOM 44 H ILE A 4 11.923 1.710 4.208 1.00 0.00 H +ATOM 45 CA ILE A 4 13.834 2.254 3.466 1.00 0.00 C +ATOM 46 HA ILE A 4 14.240 1.756 2.586 1.00 0.00 H +ATOM 47 CB ILE A 4 14.264 3.717 3.467 1.00 0.00 C +ATOM 48 HB ILE A 4 13.890 4.207 2.568 1.00 0.00 H +ATOM 49 CG2 ILE A 4 13.696 4.414 4.699 1.00 0.00 C +ATOM 50 HG21 ILE A 4 14.071 3.925 5.598 1.00 0.00 H +ATOM 51 HG22 ILE A 4 14.004 5.459 4.700 1.00 0.00 H +ATOM 52 HG23 ILE A 4 12.608 4.355 4.681 1.00 0.00 H +ATOM 53 CG1 ILE A 4 15.787 3.799 3.493 1.00 0.00 C +ATOM 54 HG12 ILE A 4 16.162 3.310 4.392 1.00 0.00 H +ATOM 55 HG13 ILE A 4 16.193 3.302 2.612 1.00 0.00 H +ATOM 56 CD1 ILE A 4 16.217 5.262 3.493 1.00 0.00 C +ATOM 57 HD11 ILE A 4 15.812 5.761 4.374 1.00 0.00 H +ATOM 58 HD12 ILE A 4 17.305 5.321 3.512 1.00 0.00 H +ATOM 59 HD13 ILE A 4 15.842 5.752 2.594 1.00 0.00 H +ATOM 60 C ILE A 4 14.398 1.581 4.709 1.00 0.00 C +ATOM 61 O ILE A 4 13.647 1.063 5.533 1.00 0.00 O +ATOM 62 OXT ILE A 4 15.686 1.613 4.655 1.00 0.00 O +TER 63 ILE A 4 +END diff --git a/4AA-large/train/IPKM-traj-arrays.npz b/4AA-large/train/IPKM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..92bc033cd4b1ad835a1cc5e5214397417573e9d3 --- /dev/null +++ b/4AA-large/train/IPKM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e8a18a967942958ec9c1348721e22e1534fa45bbbd7e5823c6e10593d8871c19 +size 125783876 diff --git a/4AA-large/train/IPKM-traj-state0.pdb b/4AA-large/train/IPKM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5fa691a67eb4be8f28981e9110f922286dd41807 --- /dev/null +++ b/4AA-large/train/IPKM-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.324 1.258 0.602 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.805 1.456 -1.087 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 24 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 25 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 26 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 27 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 28 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 29 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 30 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 31 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 32 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 33 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 34 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 35 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 36 N LYS A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 37 H LYS A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 38 CA LYS A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 39 HA LYS A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 40 CB LYS A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 41 HB2 LYS A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 42 HB3 LYS A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 43 CG LYS A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 44 HG2 LYS A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 45 HG3 LYS A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 46 CD LYS A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 47 HD2 LYS A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 48 HD3 LYS A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 49 CE LYS A 3 10.896 -1.640 5.134 1.00 0.00 C +ATOM 50 HE2 LYS A 3 11.974 -1.508 5.041 1.00 0.00 H +ATOM 51 HE3 LYS A 3 10.546 -1.142 6.039 1.00 0.00 H +ATOM 52 NZ LYS A 3 10.583 -3.074 5.212 1.00 0.00 N +ATOM 53 HZ1 LYS A 3 10.907 -3.535 4.375 1.00 0.00 H +ATOM 54 HZ2 LYS A 3 11.042 -3.475 6.017 1.00 0.00 H +ATOM 55 HZ3 LYS A 3 9.584 -3.196 5.299 1.00 0.00 H +ATOM 56 C LYS A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 57 O LYS A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 58 N MET A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 59 H MET A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 60 CA MET A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 61 HA MET A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 62 CB MET A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 63 HB2 MET A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 64 HB3 MET A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 65 CG MET A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 66 HG2 MET A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 67 HG3 MET A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 68 SD MET A 4 16.413 5.421 3.564 1.00 0.00 S +ATOM 69 CE MET A 4 18.171 5.145 3.614 1.00 0.00 C +ATOM 70 HE1 MET A 4 18.475 4.578 2.735 1.00 0.00 H +ATOM 71 HE2 MET A 4 18.689 6.104 3.624 1.00 0.00 H +ATOM 72 HE3 MET A 4 18.426 4.585 4.514 1.00 0.00 H +ATOM 73 C MET A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 74 O MET A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 75 OXT MET A 4 15.656 1.606 4.731 1.00 0.00 O +TER 76 MET A 4 +END diff --git a/4AA-large/train/IPNC-traj-arrays.npz b/4AA-large/train/IPNC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a85b4faa06865c0263024f77e9c3e0125f28fc83 --- /dev/null +++ b/4AA-large/train/IPNC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5bbcf7b8554f52a5bce6086337d9ea1520456b5436958525120c2cc26804c4a3 +size 102482577 diff --git a/4AA-large/train/IPNC-traj-state0.pdb b/4AA-large/train/IPNC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..657fd6366d640876a381e3fe1069e27d8a30b910 --- /dev/null +++ b/4AA-large/train/IPNC-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.322 1.257 0.601 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.805 1.456 -1.088 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 24 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 25 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 26 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 27 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 28 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 29 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 30 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 31 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 32 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 33 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 34 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 35 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 36 N ASN A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 37 H ASN A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 38 CA ASN A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 39 HA ASN A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 40 CB ASN A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 41 HB2 ASN A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 42 HB3 ASN A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 43 CG ASN A 3 10.509 0.417 3.825 1.00 0.00 C +ATOM 44 OD1 ASN A 3 11.208 1.088 4.581 1.00 0.00 O +ATOM 45 ND2 ASN A 3 10.297 -0.889 4.002 1.00 0.00 N +ATOM 46 HD21 ASN A 3 10.722 -1.365 4.784 1.00 0.00 H +ATOM 47 HD22 ASN A 3 9.713 -1.395 3.351 1.00 0.00 H +ATOM 48 C ASN A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 49 O ASN A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 50 N CYS A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 51 H CYS A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 52 CA CYS A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 53 HA CYS A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 54 CB CYS A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 55 HB2 CYS A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 56 HB3 CYS A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 57 SG CYS A 4 16.096 3.919 3.561 1.00 0.00 S +ATOM 58 HG CYS A 4 16.058 5.249 3.555 1.00 0.00 H +ATOM 59 C CYS A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 60 O CYS A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 61 OXT CYS A 4 15.656 1.611 4.731 1.00 0.00 O +TER 62 CYS A 4 +END diff --git a/4AA-large/train/IPPQ-traj-arrays.npz b/4AA-large/train/IPPQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..facd17f3b450d4a7f6f88c32085b9aa420b5c1a9 --- /dev/null +++ b/4AA-large/train/IPPQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b7312dfa35c4229037edff476203499422d04f3a551469ad680a382f35dad6a9 +size 112251777 diff --git a/4AA-large/train/IPPQ-traj-state0.pdb b/4AA-large/train/IPPQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..53a3add9901ad4583fa4e08b21b7c7eff6271d46 --- /dev/null +++ b/4AA-large/train/IPPQ-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.802 1.458 -1.086 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.255 0.604 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 24 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 25 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 26 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 27 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 28 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 29 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 30 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 31 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 32 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 33 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 34 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 35 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 36 N PRO A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 37 CD PRO A 3 10.400 3.777 0.415 1.00 0.00 C +ATOM 38 HD2 PRO A 3 10.435 4.854 0.582 1.00 0.00 H +ATOM 39 HD3 PRO A 3 10.025 3.578 -0.589 1.00 0.00 H +ATOM 40 CG PRO A 3 11.718 3.111 0.675 1.00 0.00 C +ATOM 41 HG2 PRO A 3 12.516 3.845 0.565 1.00 0.00 H +ATOM 42 HG3 PRO A 3 11.872 2.299 -0.035 1.00 0.00 H +ATOM 43 CB PRO A 3 11.646 2.583 2.089 1.00 0.00 C +ATOM 44 HB2 PRO A 3 12.218 3.238 2.746 1.00 0.00 H +ATOM 45 HB3 PRO A 3 12.068 1.579 2.119 1.00 0.00 H +ATOM 46 CA PRO A 3 10.159 2.547 2.543 1.00 0.00 C +ATOM 47 HA PRO A 3 9.941 1.481 2.598 1.00 0.00 H +ATOM 48 C PRO A 3 9.726 3.221 3.838 1.00 0.00 C +ATOM 49 O PRO A 3 8.883 4.115 3.824 1.00 0.00 O +ATOM 50 N GLN A 4 10.307 2.788 4.959 1.00 0.00 N +ATOM 51 H GLN A 4 10.995 2.050 4.919 1.00 0.00 H +ATOM 52 CA GLN A 4 9.981 3.348 6.255 1.00 0.00 C +ATOM 53 HA GLN A 4 10.208 4.414 6.259 1.00 0.00 H +ATOM 54 CB GLN A 4 8.501 3.164 6.576 1.00 0.00 C +ATOM 55 HB2 GLN A 4 7.899 3.666 5.819 1.00 0.00 H +ATOM 56 HB3 GLN A 4 8.260 2.101 6.586 1.00 0.00 H +ATOM 57 CG GLN A 4 8.200 3.765 7.945 1.00 0.00 C +ATOM 58 HG2 GLN A 4 8.801 3.263 8.703 1.00 0.00 H +ATOM 59 HG3 GLN A 4 8.440 4.828 7.936 1.00 0.00 H +ATOM 60 CD GLN A 4 6.730 3.602 8.303 1.00 0.00 C +ATOM 61 OE1 GLN A 4 5.957 3.043 7.528 1.00 0.00 O +ATOM 62 NE2 GLN A 4 6.344 4.091 9.484 1.00 0.00 N +ATOM 63 HE21 GLN A 4 5.379 4.009 9.771 1.00 0.00 H +ATOM 64 HE22 GLN A 4 7.019 4.542 10.085 1.00 0.00 H +ATOM 65 C GLN A 4 10.784 2.676 7.360 1.00 0.00 C +ATOM 66 O GLN A 4 11.583 1.782 7.094 1.00 0.00 O +ATOM 67 OXT GLN A 4 10.513 3.248 8.483 1.00 0.00 O +TER 68 GLN A 4 +END diff --git a/4AA-large/train/IQAT-traj-arrays.npz b/4AA-large/train/IQAT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..31345aead690803c8ce9f6ee8a7f16b73e3b50cc --- /dev/null +++ b/4AA-large/train/IQAT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bba62f8f24e85a2d282b3e140008eebf14b299e919268e84ae177efba3c1b2db +size 105813950 diff --git a/4AA-large/train/IQAT-traj-state0.pdb b/4AA-large/train/IQAT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c14611ecb485a93ca6062e64707aab855cbe1a3a --- /dev/null +++ b/4AA-large/train/IQAT-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.797 1.466 -1.084 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.326 1.261 0.607 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 33 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 34 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 35 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 36 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 37 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 46 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 55 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 56 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 57 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 58 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 59 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 60 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 61 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT THR A 4 15.667 9.039 0.038 1.00 0.00 O +TER 64 THR A 4 +END diff --git a/4AA-large/train/IRDC-traj-arrays.npz b/4AA-large/train/IRDC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..af718212eed9b063f083ecce9a8c5ec81c1956fb --- /dev/null +++ b/4AA-large/train/IRDC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:45f964deb5d4dedfd8d812b16120aadf8f93c65e57ca84f7817a1091ac8d2fae +size 115799240 diff --git a/4AA-large/train/IRDC-traj-state0.pdb b/4AA-large/train/IRDC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ee0038006a2cc578df1e6e7467209fe14cddb1b --- /dev/null +++ b/4AA-large/train/IRDC-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.801 1.466 -1.086 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.262 0.606 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 36 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 37 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 38 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 39 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 40 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 41 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 42 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 43 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 44 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 54 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 55 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 56 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 66 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 67 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT CYS A 4 15.666 9.048 0.031 1.00 0.00 O +TER 70 CYS A 4 +END diff --git a/4AA-large/train/IRGV-traj-arrays.npz b/4AA-large/train/IRGV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..586801782704bac0645cc69ec61e6a021325063e --- /dev/null +++ b/4AA-large/train/IRGV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8601efbee132cf35040424aa9b2e58b1949c08dfc1fa55febdf75a7f158024a1 +size 115871409 diff --git a/4AA-large/train/IRGV-traj-state0.pdb b/4AA-large/train/IRGV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..10b6c027e675e9263f053ee0e9aab240c3228568 --- /dev/null +++ b/4AA-large/train/IRGV-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.802 1.464 -1.086 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.254 0.603 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 36 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 37 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 38 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 39 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 40 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 41 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 42 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 43 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 44 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 51 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 52 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 53 N VAL A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 54 H VAL A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 55 CA VAL A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 56 HA VAL A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 57 CB VAL A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 58 HB VAL A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 59 CG1 VAL A 4 13.904 7.632 -2.490 1.00 0.00 C +ATOM 60 HG11 VAL A 4 14.265 8.660 -2.481 1.00 0.00 H +ATOM 61 HG12 VAL A 4 14.290 7.119 -3.371 1.00 0.00 H +ATOM 62 HG13 VAL A 4 12.814 7.630 -2.517 1.00 0.00 H +ATOM 63 CG2 VAL A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 64 HG21 VAL A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 65 HG22 VAL A 4 16.294 6.404 -2.075 1.00 0.00 H +ATOM 66 HG23 VAL A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 67 C VAL A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 68 O VAL A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 69 OXT VAL A 4 15.694 8.980 0.064 1.00 0.00 O +TER 70 VAL A 4 +END diff --git a/4AA-large/train/IRIL-traj-arrays.npz b/4AA-large/train/IRIL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0c03ad53efe8edba465818381921b86c6051cd1c --- /dev/null +++ b/4AA-large/train/IRIL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8adea55df46f76bb918fdcd01595a7edb38fc57910a30c4946eec09cca933221 +size 140786352 diff --git a/4AA-large/train/IRIL-traj-state0.pdb b/4AA-large/train/IRIL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4b56b33b485a42fb7631182d41a83ce30a8ba088 --- /dev/null +++ b/4AA-large/train/IRIL-traj-state0.pdb @@ -0,0 +1,87 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.550 -5.412 1.419 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.297 8.597 -0.562 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 36 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 37 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 38 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 39 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 40 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 41 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 42 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 43 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 44 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 51 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 52 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 53 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 54 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 55 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 56 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 57 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 58 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 59 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 60 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 61 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 62 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 63 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 64 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 65 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 66 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 67 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 68 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 69 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 70 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 71 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 72 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 73 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 74 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 75 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 76 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 77 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 78 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 79 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 80 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 81 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 82 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 83 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 84 OXT LEU A 4 15.666 9.062 0.049 1.00 0.00 O +TER 85 LEU A 4 +END diff --git a/4AA-large/train/IRYE-traj-arrays.npz b/4AA-large/train/IRYE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0c9254336551e29827fe1ef0b9d7e4174798860f --- /dev/null +++ b/4AA-large/train/IRYE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e8c0f2d48c88cab79a8aaaee7576e97da1befd4ed858cdacbf4fad29f69f9302 +size 137402700 diff --git a/4AA-large/train/IRYE-traj-state0.pdb b/4AA-large/train/IRYE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0f673f1f4a1a7fd4d1da267523c06b877ea04379 --- /dev/null +++ b/4AA-large/train/IRYE-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.324 1.262 0.605 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.801 1.461 -1.086 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 36 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 37 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 38 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 39 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 40 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 41 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 42 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 43 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 44 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 54 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 55 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 56 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 57 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 58 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 59 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 60 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 61 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 62 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 63 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 64 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 65 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 66 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 67 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 68 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 69 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 70 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 71 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 72 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 73 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 74 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 75 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 76 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 77 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 78 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 79 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 80 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 81 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 82 OXT GLU A 4 15.667 9.051 0.024 1.00 0.00 O +TER 83 GLU A 4 +END diff --git a/4AA-large/train/ISEG-traj-arrays.npz b/4AA-large/train/ISEG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..37ffa30031eae0816f25422a440bf75d3206f597 --- /dev/null +++ b/4AA-large/train/ISEG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d9dc41386a143b48dff356474771ff5b9c3bc8a8426ef8f1250934e0c042680c +size 92355081 diff --git a/4AA-large/train/ISEG-traj-state0.pdb b/4AA-large/train/ISEG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ed98dc314cd876dbf35cacf1b970e58e12b5265b --- /dev/null +++ b/4AA-large/train/ISEG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.798 1.462 -1.084 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.324 1.264 0.606 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 42 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 43 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 44 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 45 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 46 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.647 9.043 -0.015 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-large/train/ISKG-traj-arrays.npz b/4AA-large/train/ISKG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c33ae99a75fa46dceafc6c70665c1c0a2b8c6b4e --- /dev/null +++ b/4AA-large/train/ISKG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9c76e98cb50c331a5cefd3e24eb406614f269e0d1c34ec7d75d9214db9823056 +size 104012922 diff --git a/4AA-large/train/ISKG-traj-state0.pdb b/4AA-large/train/ISKG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5992aa71faa3e2cbdbb0d87b95e23e0d381e639a --- /dev/null +++ b/4AA-large/train/ISKG-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.335 1.259 0.621 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.785 1.462 -1.078 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 47 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 48 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 49 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 50 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 51 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 52 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 53 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 60 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 61 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 62 OXT GLY A 4 15.647 9.042 -0.022 1.00 0.00 O +TER 63 GLY A 4 +END diff --git a/4AA-large/train/ISTC-traj-arrays.npz b/4AA-large/train/ISTC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c77b637cad4505881400c1041d0387a1019aa66c --- /dev/null +++ b/4AA-large/train/ISTC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5b2299de58a17bbd693ccda30ae132f7c5b07f2fc8842c75a406bc6ee5b69945 +size 97420105 diff --git a/4AA-large/train/ISTC-traj-state0.pdb b/4AA-large/train/ISTC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1157eeaffb9501de90f1abb5c8e7104447f94de5 --- /dev/null +++ b/4AA-large/train/ISTC-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.323 1.264 0.604 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.802 1.459 -1.086 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 39 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 40 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 41 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 42 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 43 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 44 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 45 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 55 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 56 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT CYS A 4 15.665 9.042 0.047 1.00 0.00 O +TER 59 CYS A 4 +END diff --git a/4AA-large/train/ISYL-traj-arrays.npz b/4AA-large/train/ISYL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a839ba29e356d6ed5ea76b201dff2fd337eb8706 --- /dev/null +++ b/4AA-large/train/ISYL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f2d16cc9fb9790e26613c469ceed1395291bda2f847481778cea4fab00fc6773 +size 122293561 diff --git a/4AA-large/train/ISYL-traj-state0.pdb b/4AA-large/train/ISYL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..90cd9fd9b01fd150bfcb223fdd715ac3512de356 --- /dev/null +++ b/4AA-large/train/ISYL-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.802 1.460 -1.086 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.324 1.269 0.609 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 42 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 43 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 44 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 45 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 46 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 47 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 48 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 49 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 50 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 51 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 52 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 64 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 65 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 66 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 67 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 68 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 69 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 70 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 71 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT LEU A 4 15.668 9.061 0.013 1.00 0.00 O +TER 74 LEU A 4 +END diff --git a/4AA-large/train/ITKN-traj-arrays.npz b/4AA-large/train/ITKN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..62443304ebd05fa744278d6b3fd77f9e708d517a --- /dev/null +++ b/4AA-large/train/ITKN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fde3d551aa32d02c665c6a17052c909e3f1e9ea690a1eeb57b65c104f69807d2 +size 120694442 diff --git a/4AA-large/train/ITKN-traj-state0.pdb b/4AA-large/train/ITKN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4e7de6e21c04a55c513c4632538fe72668539c84 --- /dev/null +++ b/4AA-large/train/ITKN-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.787 1.461 -1.079 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.333 1.266 0.620 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 50 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 51 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 52 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 53 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 54 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 55 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 56 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 66 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 67 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 68 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 69 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 70 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ASN A 4 15.664 9.065 0.048 1.00 0.00 O +TER 73 ASN A 4 +END diff --git a/4AA-large/train/ITLV-traj-arrays.npz b/4AA-large/train/ITLV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b22176ef4cb93430a2a56b55b34a62c924ece44c --- /dev/null +++ b/4AA-large/train/ITLV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:088088783aed27e5f0623369ad7b161f502d1bb54cae49023d4d243a4ee032d0 +size 119032014 diff --git a/4AA-large/train/ITLV-traj-state0.pdb b/4AA-large/train/ITLV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7bc508261ee2d9ddd9ec3a8eb594268b428ac5bc --- /dev/null +++ b/4AA-large/train/ITLV-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.331 1.266 0.619 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.783 1.462 -1.077 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 46 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 47 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 48 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 49 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 52 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 62 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 63 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 64 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 65 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 66 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 67 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 68 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 69 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT VAL A 4 15.666 9.054 0.054 1.00 0.00 O +TER 72 VAL A 4 +END diff --git a/4AA-large/train/IVDV-traj-arrays.npz b/4AA-large/train/IVDV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d896f148c1d4d4704c7157003194d362188d42d4 --- /dev/null +++ b/4AA-large/train/IVDV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8bdb7269cd6ea37e4773f230222893dd6cb4f6b1382ee1e19249e1d814f396c1 +size 110702697 diff --git a/4AA-large/train/IVDV-traj-state0.pdb b/4AA-large/train/IVDV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..51e9f16eda3f1b4967f61c0b982576e7b06ef0fe --- /dev/null +++ b/4AA-large/train/IVDV-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.797 1.459 -1.083 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.260 0.607 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 46 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 47 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 48 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 57 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 58 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 59 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 60 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 63 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT VAL A 4 15.667 9.055 0.045 1.00 0.00 O +TER 67 VAL A 4 +END diff --git a/4AA-large/train/IVGL-traj-arrays.npz b/4AA-large/train/IVGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..78e55212c04c299717ef2b166c776a3ba66dcf66 --- /dev/null +++ b/4AA-large/train/IVGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:28cef4f8767208d06e53e4892d0935d169dd660eba4965360d60b28b4835347a +size 107430966 diff --git a/4AA-large/train/IVGL-traj-state0.pdb b/4AA-large/train/IVGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fc29692a52dc225e35ab4e08d24e121fcaf69b53 --- /dev/null +++ b/4AA-large/train/IVGL-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.796 1.457 -1.083 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.327 1.259 0.609 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 43 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 44 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 45 N LEU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 46 H LEU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 47 CA LEU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 48 HA LEU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 49 CB LEU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 50 HB2 LEU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 51 HB3 LEU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 52 CG LEU A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 53 HG LEU A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 54 CD1 LEU A 4 16.387 6.200 0.063 1.00 0.00 C +ATOM 55 HD11 LEU A 4 16.026 5.171 0.055 1.00 0.00 H +ATOM 56 HD12 LEU A 4 17.476 6.201 0.090 1.00 0.00 H +ATOM 57 HD13 LEU A 4 16.001 6.712 0.944 1.00 0.00 H +ATOM 58 CD2 LEU A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 59 HD21 LEU A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 60 HD22 LEU A 4 17.538 6.201 -2.400 1.00 0.00 H +ATOM 61 HD23 LEU A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 62 C LEU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 63 O LEU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 64 OXT LEU A 4 15.694 8.991 0.058 1.00 0.00 O +TER 65 LEU A 4 +END diff --git a/4AA-large/train/IVKR-traj-arrays.npz b/4AA-large/train/IVKR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e5208b181655d5f4a89e9fffb0973c5fcc649f9b --- /dev/null +++ b/4AA-large/train/IVKR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cc3b9efc567cb56ab5f2a59bc8ff40465accc49b3bec8b707046e1e71b843204 +size 140681502 diff --git a/4AA-large/train/IVKR-traj-state0.pdb b/4AA-large/train/IVKR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e85dd6a44424a23670a1b9bee81fbfb6b3f590ff --- /dev/null +++ b/4AA-large/train/IVKR-traj-state0.pdb @@ -0,0 +1,87 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.325 1.266 0.607 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.795 1.457 -1.082 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 49 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 52 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 53 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 54 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 55 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 56 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 57 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 58 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 68 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 69 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 70 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 71 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 72 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 73 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 74 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 75 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 76 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 77 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 78 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 79 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 80 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 81 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 82 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 83 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 84 OXT ARG A 4 15.666 9.052 0.043 1.00 0.00 O +TER 85 ARG A 4 +END diff --git a/4AA-large/train/IVKV-traj-arrays.npz b/4AA-large/train/IVKV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..287e42becee76a68a07a1f902d1cc527dc862012 --- /dev/null +++ b/4AA-large/train/IVKV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2dec023376df99a885b8430cd477c242738e4bc4a1c47e046eb6170aa5502e2b +size 127303101 diff --git a/4AA-large/train/IVKV-traj-state0.pdb b/4AA-large/train/IVKV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..519629c271f3bd2cc5c87b4971185eedb0a16f9b --- /dev/null +++ b/4AA-large/train/IVKV-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.327 1.259 0.608 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.796 1.462 -1.083 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 49 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 52 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 53 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 54 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 55 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 56 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 57 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 58 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 67 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 68 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 69 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 70 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 71 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 72 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 73 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 74 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT VAL A 4 15.667 9.051 0.042 1.00 0.00 O +TER 77 VAL A 4 +END diff --git a/4AA-large/train/IVMI-traj-arrays.npz b/4AA-large/train/IVMI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b81c5ac7e2b07f723e84ed67d2b8b7bd7053fc98 --- /dev/null +++ b/4AA-large/train/IVMI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a247c7716acd846dff12957a1a3060f9df0353bd6a7074cd3bd63c72694c26e8 +size 124005424 diff --git a/4AA-large/train/IVMI-traj-state0.pdb b/4AA-large/train/IVMI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fe466ec6a03c08c79d54305a8f9fea2ccc13abe8 --- /dev/null +++ b/4AA-large/train/IVMI-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.326 1.266 0.609 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.796 1.455 -1.083 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 49 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 50 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 51 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 52 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 53 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 60 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 61 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 62 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 63 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 64 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 65 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 66 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 67 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 68 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 69 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 70 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 71 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 72 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT ILE A 4 15.667 9.052 0.051 1.00 0.00 O +TER 75 ILE A 4 +END diff --git a/4AA-large/train/IVRE-traj-arrays.npz b/4AA-large/train/IVRE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6d6dcc02f35b9eb002668a3a8ee84615ee692ead --- /dev/null +++ b/4AA-large/train/IVRE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:71eefc03bb08346bd3f209b8cb55fcfb04c729d9393744a5a57b52a881717529 +size 128958168 diff --git a/4AA-large/train/IVRE-traj-state0.pdb b/4AA-large/train/IVRE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..81402838203b49379f7f112fb6abfa7f05c48af9 --- /dev/null +++ b/4AA-large/train/IVRE-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.792 1.465 -1.081 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.331 1.253 0.612 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 49 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 52 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 53 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 54 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 55 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 56 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 57 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 58 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 59 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 60 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 69 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 70 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 71 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 72 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 73 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 74 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 75 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT GLU A 4 15.666 9.052 0.043 1.00 0.00 O +TER 78 GLU A 4 +END diff --git a/4AA-large/train/IWAP-traj-arrays.npz b/4AA-large/train/IWAP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..12947f7e464b245460789d6cb035e3926698567f --- /dev/null +++ b/4AA-large/train/IWAP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d1ca57a35e13294570ee0e0f3d84f5ec04e726146a51932af8fd4f2633d19a83 +size 117445309 diff --git a/4AA-large/train/IWAP-traj-state0.pdb b/4AA-large/train/IWAP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b95218dd4909e37383149c49cca3ea0ea64d7dac --- /dev/null +++ b/4AA-large/train/IWAP-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.797 1.461 -1.083 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.328 1.262 0.612 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 31 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 32 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 33 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 34 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 35 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 36 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 37 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 38 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 39 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 40 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 41 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 42 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 43 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 44 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 52 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 53 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 54 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 58 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 59 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 60 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 61 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 62 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 63 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 64 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 65 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 66 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 67 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 68 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 69 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 70 OXT PRO A 4 15.663 7.124 1.250 1.00 0.00 O +TER 71 PRO A 4 +END diff --git a/4AA-large/train/IYSK-traj-arrays.npz b/4AA-large/train/IYSK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c45d47073de512c4813ba0539b0782893903d4fb --- /dev/null +++ b/4AA-large/train/IYSK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f3810a6f1bfb6c516b59a934bf10a65baf250a9d0ffcdade6cbe526f159d2b0b +size 127475453 diff --git a/4AA-large/train/IYSK-traj-state0.pdb b/4AA-large/train/IYSK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..24a0423e64200499043b1901848006eb1c49feeb --- /dev/null +++ b/4AA-large/train/IYSK-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.808 1.457 -1.089 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.324 1.254 0.600 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 31 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 32 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 33 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 34 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 35 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 36 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 37 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 38 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 39 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 40 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 41 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 51 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 52 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 68 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 69 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 70 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 71 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 72 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 73 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 74 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT LYS A 4 15.666 9.052 0.059 1.00 0.00 O +TER 77 LYS A 4 +END diff --git a/4AA-large/train/KAFE-traj-arrays.npz b/4AA-large/train/KAFE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d7b8106021e929aee62c73b49c13f86f87bcc808 --- /dev/null +++ b/4AA-large/train/KAFE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ef00261987eb67a74ffd8f31ca5ece4dc192e9e94397bf3d7e6519678ac6cd93 +size 117281366 diff --git a/4AA-large/train/KAFE-traj-state0.pdb b/4AA-large/train/KAFE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0f893f85d4ea64770e283821c56cbfa566381387 --- /dev/null +++ b/4AA-large/train/KAFE-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.490 1.299 0.830 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.649 1.442 -0.992 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 43 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 44 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 45 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 46 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 47 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 48 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 49 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 50 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 51 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 52 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 53 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 65 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 66 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 67 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 68 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT GLU A 4 15.667 9.054 0.028 1.00 0.00 O +TER 71 GLU A 4 +END diff --git a/4AA-large/train/KAGC-traj-arrays.npz b/4AA-large/train/KAGC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e787a2b123058524c2f4b3c3791de620b1592968 --- /dev/null +++ b/4AA-large/train/KAGC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c1d79eda3b908c6d6e3c5e42bb9d13c85c0744c1e4a8e12b5f1fb38716bca030 +size 89056614 diff --git a/4AA-large/train/KAGC-traj-state0.pdb b/4AA-large/train/KAGC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8931da0d294da9ffb84cc92922fcba4fab3ddebe --- /dev/null +++ b/4AA-large/train/KAGC-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.645 1.447 -0.990 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.487 1.300 0.827 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 40 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 41 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 42 N CYS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 43 H CYS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 44 CA CYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 45 HA CYS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 46 CB CYS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 47 HB2 CYS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 48 HB3 CYS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 49 SG CYS A 4 16.185 6.815 -1.366 1.00 0.00 S +ATOM 50 HG CYS A 4 16.203 6.150 -2.518 1.00 0.00 H +ATOM 51 C CYS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 52 O CYS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 53 OXT CYS A 4 15.693 8.973 0.049 1.00 0.00 O +TER 54 CYS A 4 +END diff --git a/4AA-large/train/KAIL-traj-arrays.npz b/4AA-large/train/KAIL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..02292ec14b3fff1987da42d2e707a4adfa950a8e --- /dev/null +++ b/4AA-large/train/KAIL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:01d4bdbf661fbeabe5374a00e2562c722629a794aa0cd010fc2fc42cfeaa1fd2 +size 122284842 diff --git a/4AA-large/train/KAIL-traj-state0.pdb b/4AA-large/train/KAIL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..19bfee44365ac92d0fd9b72efae9e338cf9ca235 --- /dev/null +++ b/4AA-large/train/KAIL-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.651 1.445 -0.993 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.493 1.304 0.835 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 40 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 41 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 42 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 43 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 44 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 45 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 46 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 47 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 48 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 49 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 50 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 51 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 52 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 64 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 65 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 66 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 67 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 68 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 69 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 70 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 71 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT LEU A 4 15.666 9.062 0.048 1.00 0.00 O +TER 74 LEU A 4 +END diff --git a/4AA-large/train/KAPR-traj-arrays.npz b/4AA-large/train/KAPR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2ac937209f40d1661e43b0db9b3ef7e307af8e8f --- /dev/null +++ b/4AA-large/train/KAPR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:42c05f3aaec8fe328637ad826b71c2d531ec5b4bd4dc94c13c712825ef335900 +size 122457600 diff --git a/4AA-large/train/KAPR-traj-state0.pdb b/4AA-large/train/KAPR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a6b83deb5df4719d7bf22984dd9a76389755c7a6 --- /dev/null +++ b/4AA-large/train/KAPR-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.647 1.443 -0.991 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.490 1.303 0.831 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 37 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 38 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 39 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 40 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 41 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 42 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 43 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 44 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 45 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 46 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 47 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 48 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 49 N ARG A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 50 H ARG A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 51 CA ARG A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 52 HA ARG A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 53 CB ARG A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 54 HB2 ARG A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 55 HB3 ARG A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 56 CG ARG A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 57 HG2 ARG A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 58 HG3 ARG A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 59 CD ARG A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 60 HD2 ARG A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 61 HD3 ARG A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 62 NE ARG A 4 6.670 12.012 -5.089 1.00 0.00 N +ATOM 63 HE ARG A 4 7.443 12.262 -5.689 1.00 0.00 H +ATOM 64 CZ ARG A 4 5.460 12.476 -5.387 1.00 0.00 C +ATOM 65 NH1 ARG A 4 4.393 12.190 -4.645 1.00 0.00 N +ATOM 66 HH11 ARG A 4 4.492 11.603 -3.828 1.00 0.00 H +ATOM 67 HH12 ARG A 4 3.489 12.560 -4.902 1.00 0.00 H +ATOM 68 NH2 ARG A 4 5.334 13.247 -6.463 1.00 0.00 N +ATOM 69 HH21 ARG A 4 6.146 13.462 -7.024 1.00 0.00 H +ATOM 70 HH22 ARG A 4 4.427 13.614 -6.714 1.00 0.00 H +ATOM 71 C ARG A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 72 O ARG A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 73 OXT ARG A 4 10.710 11.498 -3.527 1.00 0.00 O +TER 74 ARG A 4 +END diff --git a/4AA-large/train/KARP-traj-arrays.npz b/4AA-large/train/KARP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2dc6111b61431a8c0310d986e0e512e0d0cf333e --- /dev/null +++ b/4AA-large/train/KARP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:49a4ac2e94a47d2dbba9f9d7d5efe00c893d2f84362ddf8d1310f89517ce312e +size 122144200 diff --git a/4AA-large/train/KARP-traj-state0.pdb b/4AA-large/train/KARP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0142e0e943ea30dc8a0ce25cf23ccd5b8dcd59ab --- /dev/null +++ b/4AA-large/train/KARP-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.488 1.300 0.829 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.650 1.444 -0.993 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 46 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 47 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 48 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 49 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 50 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 51 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 52 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 53 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 54 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 55 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 56 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 57 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 61 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 62 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 63 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 64 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 65 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 66 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 67 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 68 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 69 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 70 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 71 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 72 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 73 OXT PRO A 4 15.666 7.080 1.225 1.00 0.00 O +TER 74 PRO A 4 +END diff --git a/4AA-large/train/KAVK-traj-arrays.npz b/4AA-large/train/KAVK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..225b5b26ed40b06284ed463a6a5c8bbc531f73f1 --- /dev/null +++ b/4AA-large/train/KAVK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e354a7ca67ef764f3e92ff844932ae7ea2b7d932b9f4d12f9c2fa733653cff8c +size 122337547 diff --git a/4AA-large/train/KAVK-traj-state0.pdb b/4AA-large/train/KAVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..841a931a1295fd23ca48cc6d0c878a5524c332c2 --- /dev/null +++ b/4AA-large/train/KAVK-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.652 1.442 -0.994 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.486 1.304 0.828 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 42 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 43 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 44 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 45 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 48 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 65 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 66 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 67 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 68 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 69 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 70 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 71 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT LYS A 4 15.665 9.051 0.058 1.00 0.00 O +TER 74 LYS A 4 +END diff --git a/4AA-large/train/KCAN-traj-arrays.npz b/4AA-large/train/KCAN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bef3d3dca0ec4d1509065acbf5042a4d15fc0861 --- /dev/null +++ b/4AA-large/train/KCAN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1a80e96e06e76de3de9e4cb1196225b0520c8a9a91a835c7b3cf043500038b53 +size 100753126 diff --git a/4AA-large/train/KCAN-traj-state0.pdb b/4AA-large/train/KCAN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dd3a1c58753451b3c9c9f82df0948efc75493a94 --- /dev/null +++ b/4AA-large/train/KCAN-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.661 1.438 -1.000 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.474 1.309 0.817 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 33 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 34 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 54 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 55 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 56 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 57 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 58 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT ASN A 4 15.664 9.062 0.070 1.00 0.00 O +TER 61 ASN A 4 +END diff --git a/4AA-large/train/KCGF-traj-arrays.npz b/4AA-large/train/KCGF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7b3ef8170d3cd8eeb5d1b778afb81013c1a0f31b --- /dev/null +++ b/4AA-large/train/KCGF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:740fc2ec725d7c6060f59ebb82cd95645c942bb01e61b4434b9db0a0f86391fa +size 105757617 diff --git a/4AA-large/train/KCGF-traj-state0.pdb b/4AA-large/train/KCGF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..78bcd56780bfff362289d19183948874f5a9b997 --- /dev/null +++ b/4AA-large/train/KCGF-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.641 1.446 -0.987 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.493 1.296 0.833 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 33 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 34 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 41 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 42 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 43 N PHE A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 44 H PHE A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 45 CA PHE A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 46 HA PHE A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 47 CB PHE A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 48 HB2 PHE A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 49 HB3 PHE A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 50 CG PHE A 4 15.889 6.844 -1.321 1.00 0.00 C +ATOM 51 CD1 PHE A 4 16.497 6.208 -2.410 1.00 0.00 C +ATOM 52 HD1 PHE A 4 15.884 5.763 -3.193 1.00 0.00 H +ATOM 53 CE1 PHE A 4 17.893 6.144 -2.492 1.00 0.00 C +ATOM 54 HE1 PHE A 4 18.367 5.648 -3.340 1.00 0.00 H +ATOM 55 CZ PHE A 4 18.681 6.715 -1.486 1.00 0.00 C +ATOM 56 HZ PHE A 4 19.768 6.665 -1.550 1.00 0.00 H +ATOM 57 CE2 PHE A 4 18.073 7.351 -0.397 1.00 0.00 C +ATOM 58 HE2 PHE A 4 18.686 7.796 0.386 1.00 0.00 H +ATOM 59 CD2 PHE A 4 16.677 7.416 -0.315 1.00 0.00 C +ATOM 60 HD2 PHE A 4 16.203 7.911 0.533 1.00 0.00 H +ATOM 61 C PHE A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 62 O PHE A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 63 OXT PHE A 4 15.689 8.992 0.080 1.00 0.00 O +TER 64 PHE A 4 +END diff --git a/4AA-large/train/KCGY-traj-arrays.npz b/4AA-large/train/KCGY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..61a94a02af683de5efe5f03c2977602e92506092 --- /dev/null +++ b/4AA-large/train/KCGY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:88501733b7dc62ac05505e29ba278c096e15f5383f2024b015770b0200f48d2d +size 107405874 diff --git a/4AA-large/train/KCGY-traj-state0.pdb b/4AA-large/train/KCGY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..20f19475896247ba0dace2936d336f0997a70229 --- /dev/null +++ b/4AA-large/train/KCGY-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.491 1.289 0.828 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.650 1.446 -0.993 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 33 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 34 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 41 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 42 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 43 N TYR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 44 H TYR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 45 CA TYR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 46 HA TYR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 47 CB TYR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 48 HB2 TYR A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 49 HB3 TYR A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 50 CG TYR A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 51 CD1 TYR A 4 16.620 6.312 -2.227 1.00 0.00 C +ATOM 52 HD1 TYR A 4 16.096 5.839 -3.058 1.00 0.00 H +ATOM 53 CE1 TYR A 4 18.019 6.315 -2.193 1.00 0.00 C +ATOM 54 HE1 TYR A 4 18.585 5.844 -2.997 1.00 0.00 H +ATOM 55 CZ TYR A 4 18.692 6.923 -1.126 1.00 0.00 C +ATOM 56 OH TYR A 4 20.051 6.926 -1.092 1.00 0.00 O +ATOM 57 HH TYR A 4 20.446 6.484 -1.848 1.00 0.00 H +ATOM 58 CE2 TYR A 4 17.965 7.528 -0.094 1.00 0.00 C +ATOM 59 HE2 TYR A 4 18.489 8.001 0.737 1.00 0.00 H +ATOM 60 CD2 TYR A 4 16.565 7.525 -0.128 1.00 0.00 C +ATOM 61 HD2 TYR A 4 15.999 7.996 0.676 1.00 0.00 H +ATOM 62 C TYR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 63 O TYR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 64 OXT TYR A 4 15.689 8.995 0.076 1.00 0.00 O +TER 65 TYR A 4 +END diff --git a/4AA-large/train/KDED-traj-arrays.npz b/4AA-large/train/KDED-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fd2238b70139ef651ab59dfe84ef27ed056683ac --- /dev/null +++ b/4AA-large/train/KDED-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7d0a170dd16da73d4e2851e800930c03a4abfa9cbe738fd9d462f4f7e527fc9e +size 107334372 diff --git a/4AA-large/train/KDED-traj-state0.pdb b/4AA-large/train/KDED-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c9f1e82e7be079b0c4d935909a48436349249b20 --- /dev/null +++ b/4AA-large/train/KDED-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.492 1.299 0.833 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.646 1.446 -0.990 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 33 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 34 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 35 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 45 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 46 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 47 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 48 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 49 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 50 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 60 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 61 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 62 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ASP A 4 15.664 9.060 0.084 1.00 0.00 O +TER 65 ASP A 4 +END diff --git a/4AA-large/train/KDKS-traj-arrays.npz b/4AA-large/train/KDKS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f278b95910aa66c0c9cce88ca95ce7fe4795bf22 --- /dev/null +++ b/4AA-large/train/KDKS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:82cdbcfea1d80fe4e8babc52bfba68289f1615d9f8b365431082ae33daf0220f +size 117316819 diff --git a/4AA-large/train/KDKS-traj-state0.pdb b/4AA-large/train/KDKS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5b9fcf44f01c86f26cef5c3cc2dcccffa0477945 --- /dev/null +++ b/4AA-large/train/KDKS-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.491 1.305 0.833 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.642 1.455 -0.988 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 33 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 34 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 35 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 50 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 51 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 52 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 53 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 54 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 55 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 56 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 57 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 67 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 68 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT SER A 4 15.666 9.049 0.030 1.00 0.00 O +TER 71 SER A 4 +END diff --git a/4AA-large/train/KDNI-traj-arrays.npz b/4AA-large/train/KDNI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d291361258d512484221631389412500f878fd8e --- /dev/null +++ b/4AA-large/train/KDNI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2a9c1564dd8edc1c5cb35cf533ddb17c008ca0f7e6a384fe02832aa73c91c33b +size 117350423 diff --git a/4AA-large/train/KDNI-traj-state0.pdb b/4AA-large/train/KDNI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..647773a5a30044750ec9d20008cc7ffa515126fe --- /dev/null +++ b/4AA-large/train/KDNI-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.495 1.291 0.833 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.646 1.439 -0.989 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 33 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 34 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 35 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 45 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 46 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 47 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 48 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 49 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 56 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 57 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 58 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 59 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 60 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 61 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 62 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 63 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 64 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 65 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 66 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 67 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 68 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ILE A 4 15.667 9.056 0.056 1.00 0.00 O +TER 71 ILE A 4 +END diff --git a/4AA-large/train/KDPG-traj-arrays.npz b/4AA-large/train/KDPG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9ea1f6b0fa5f4ae569df2647175a9dee82b4c9a1 --- /dev/null +++ b/4AA-large/train/KDPG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bc09e60ce6006a778aaa7cd8115aaa42cbc92caaacaac4ba7d98ec20032dc11b +size 97480085 diff --git a/4AA-large/train/KDPG-traj-state0.pdb b/4AA-large/train/KDPG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c0183a5151d0af25e9bc53046c7c71ca3559cb07 --- /dev/null +++ b/4AA-large/train/KDPG-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.490 1.298 0.829 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.649 1.447 -0.992 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 33 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 34 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 35 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 39 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 40 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 41 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 42 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 43 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 44 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 45 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 46 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 47 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 48 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 49 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 50 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 51 N GLY A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 52 H GLY A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 53 CA GLY A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 54 HA2 GLY A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 55 HA3 GLY A 4 9.064 9.762 -2.574 1.00 0.00 H +ATOM 56 C GLY A 4 10.932 10.800 -2.445 1.00 0.00 C +ATOM 57 O GLY A 4 11.677 10.999 -1.488 1.00 0.00 O +ATOM 58 OXT GLY A 4 10.658 11.508 -3.483 1.00 0.00 O +TER 59 GLY A 4 +END diff --git a/4AA-large/train/KDSP-traj-arrays.npz b/4AA-large/train/KDSP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f392f98e865d7f185fef52dacae1bb567aab119b --- /dev/null +++ b/4AA-large/train/KDSP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:43062d68398ca64a38413589e18c9aeded09a52fce7e72a0942c49e61b8eaaea +size 104013129 diff --git a/4AA-large/train/KDSP-traj-state0.pdb b/4AA-large/train/KDSP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e6c9cc1a0a7c3b4f50ea1b351eef0abf0d683081 --- /dev/null +++ b/4AA-large/train/KDSP-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.485 1.298 0.825 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.647 1.447 -0.991 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 33 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 34 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 35 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 45 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 46 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 50 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 51 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 52 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 53 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 54 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 55 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 56 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 57 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 58 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 59 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 60 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 61 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 62 OXT PRO A 4 15.666 7.085 1.228 1.00 0.00 O +TER 63 PRO A 4 +END diff --git a/4AA-large/train/KDTK-traj-arrays.npz b/4AA-large/train/KDTK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..77ab2dea205f4cc64699bcca14694f658924d3be --- /dev/null +++ b/4AA-large/train/KDTK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6c5699fed18b0ae16a6e01d9dd2d5e05860f85c62736878ff761d68d37d61568 +size 122404356 diff --git a/4AA-large/train/KDTK-traj-state0.pdb b/4AA-large/train/KDTK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..693aa930ba1c9acc0579907591837e6ef737cda7 --- /dev/null +++ b/4AA-large/train/KDTK-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.642 1.445 -0.987 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.493 1.308 0.835 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 33 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 34 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 35 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 44 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 45 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 46 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 47 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 48 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 49 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 65 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 66 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 67 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 68 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 69 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 70 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 71 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT LYS A 4 15.665 9.049 0.063 1.00 0.00 O +TER 74 LYS A 4 +END diff --git a/4AA-large/train/KEFN-traj-arrays.npz b/4AA-large/train/KEFN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0ce501d613ceeee149e061eae9a13775511a409c --- /dev/null +++ b/4AA-large/train/KEFN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d23ba3cc13a8895456b8c00c3aae35045f321c00d74a06dc40874b3ed23505d9 +size 123997311 diff --git a/4AA-large/train/KEFN-traj-state0.pdb b/4AA-large/train/KEFN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b0ee0c255e2108cb6db6c27d682c361a9547885 --- /dev/null +++ b/4AA-large/train/KEFN-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.491 1.297 0.831 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.648 1.448 -0.992 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 35 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 36 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 37 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 38 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 48 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 49 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 50 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 51 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 52 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 53 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 54 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 55 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 56 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 57 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 58 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 68 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 69 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 70 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 71 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 72 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT ASN A 4 15.665 9.067 0.030 1.00 0.00 O +TER 75 ASN A 4 +END diff --git a/4AA-large/train/KELS-traj-arrays.npz b/4AA-large/train/KELS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ae5aa55a52fc454786e52acf878b4b795495b3a7 --- /dev/null +++ b/4AA-large/train/KELS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4c2c9df8fc21230b9c5497a24cde2c955c0eb1a316e8d9fcc18ee26a627c05fe +size 117389083 diff --git a/4AA-large/train/KELS-traj-state0.pdb b/4AA-large/train/KELS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1a917eb0886f85cb2d7fb9779cf4fdae1b6f7225 --- /dev/null +++ b/4AA-large/train/KELS-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.490 1.304 0.831 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.643 1.452 -0.989 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 35 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 36 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 37 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 38 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 50 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 51 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 52 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 53 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 54 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 56 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 57 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 67 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 68 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT SER A 4 15.666 9.052 0.042 1.00 0.00 O +TER 71 SER A 4 +END diff --git a/4AA-large/train/KEYN-traj-arrays.npz b/4AA-large/train/KEYN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..826547eed31e7d2d860ad398a67df1da8e6749ce --- /dev/null +++ b/4AA-large/train/KEYN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d3a35e25b54b578d34c3766f64e869001fcf5db100240d315fe5457d85e7f3e0 +size 125662538 diff --git a/4AA-large/train/KEYN-traj-state0.pdb b/4AA-large/train/KEYN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7fe8d2fd167a2bbc13be17542d6d18048486e996 --- /dev/null +++ b/4AA-large/train/KEYN-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.652 1.444 -0.994 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.487 1.301 0.827 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 35 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 36 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 37 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 38 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 48 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 49 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 50 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 51 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 52 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 53 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 54 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 55 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 56 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 57 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 58 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 59 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 69 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 70 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 71 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 72 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 73 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT ASN A 4 15.666 9.064 0.025 1.00 0.00 O +TER 76 ASN A 4 +END diff --git a/4AA-large/train/KFLA-traj-arrays.npz b/4AA-large/train/KFLA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9f4ef39032084398c8a303437714ab72c9c9defe --- /dev/null +++ b/4AA-large/train/KFLA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4daea9d2a4be23c3a6f6f9528d2d5052a1ec7e6944d28f89bed8ddf2ef12fd1b +size 124059147 diff --git a/4AA-large/train/KFLA-traj-state0.pdb b/4AA-large/train/KFLA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..73c08dd63ce4a85e58725bbffd8e59a0b4e93230 --- /dev/null +++ b/4AA-large/train/KFLA-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.491 1.298 0.831 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.646 1.443 -0.990 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 33 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 34 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 35 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 36 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 37 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 38 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 39 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 40 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 41 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 42 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 43 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 44 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 45 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 46 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 47 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 48 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 49 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 50 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 51 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 52 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 53 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 54 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 55 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 56 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 57 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 58 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 59 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 60 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 61 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 62 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 69 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 71 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 72 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT ALA A 4 15.666 9.037 0.012 1.00 0.00 O +TER 75 ALA A 4 +END diff --git a/4AA-large/train/KGAM-traj-arrays.npz b/4AA-large/train/KGAM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..839bf98f351545f3432a640e9e5eaf6ea4ecb923 --- /dev/null +++ b/4AA-large/train/KGAM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:162e13e4c1164c4ae2493126f5a42b779c3ec84cba1bc7c86484c9e95ae85d5c +size 99039304 diff --git a/4AA-large/train/KGAM-traj-state0.pdb b/4AA-large/train/KGAM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a9e028ae986d2a9845c155b1ab8420cb5d68a615 --- /dev/null +++ b/4AA-large/train/KGAM-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-15 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.488 1.300 0.829 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.646 1.443 -0.990 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 30 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 31 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 32 N ALA A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 33 H ALA A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 34 CA ALA A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 35 HA ALA A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 36 CB ALA A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 37 HB1 ALA A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 38 HB2 ALA A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 39 HB3 ALA A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 40 C ALA A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 41 O ALA A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 42 N MET A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 43 H MET A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 44 CA MET A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 45 HA MET A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 46 CB MET A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 47 HB2 MET A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 48 HB3 MET A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 49 CG MET A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 50 HG2 MET A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 51 HG3 MET A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 52 SD MET A 4 16.543 6.255 -2.652 1.00 0.00 S +ATOM 53 CE MET A 4 18.284 6.456 -2.341 1.00 0.00 C +ATOM 54 HE1 MET A 4 18.543 5.977 -1.397 1.00 0.00 H +ATOM 55 HE2 MET A 4 18.853 5.996 -3.149 1.00 0.00 H +ATOM 56 HE3 MET A 4 18.524 7.518 -2.287 1.00 0.00 H +ATOM 57 C MET A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 58 O MET A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 59 OXT MET A 4 15.601 9.145 0.059 1.00 0.00 O +TER 60 MET A 4 +END diff --git a/4AA-large/train/KGDP-traj-arrays.npz b/4AA-large/train/KGDP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..55085bfe392470d26194044377b8e644eff7232e --- /dev/null +++ b/4AA-large/train/KGDP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:79f8f6f1f1a7bcbbc4e82d1bd07ea939c95ae9d8f8da573adddadf821cdfac0e +size 97263506 diff --git a/4AA-large/train/KGDP-traj-state0.pdb b/4AA-large/train/KGDP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6e4c1d03633cf9367254dbe42caa17426e893c47 --- /dev/null +++ b/4AA-large/train/KGDP-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.484 1.302 0.824 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.656 1.441 -0.996 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 30 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 31 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 32 N ASP A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 33 H ASP A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 34 CA ASP A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 35 HA ASP A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 36 CB ASP A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 37 HB2 ASP A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 38 HB3 ASP A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 39 CG ASP A 3 10.405 8.884 1.195 1.00 0.00 C +ATOM 40 OD1 ASP A 3 9.787 9.820 0.620 1.00 0.00 O +ATOM 41 OD2 ASP A 3 11.536 8.978 1.741 1.00 0.00 O +ATOM 42 C ASP A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 43 O ASP A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 44 N PRO A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 45 CD PRO A 4 11.675 9.035 0.000 1.00 0.00 C +ATOM 46 HD2 PRO A 4 11.365 9.286 1.014 1.00 0.00 H +ATOM 47 HD3 PRO A 4 10.800 8.999 -0.649 1.00 0.00 H +ATOM 48 CG PRO A 4 12.736 9.958 -0.522 1.00 0.00 C +ATOM 49 HG2 PRO A 4 12.681 10.904 0.016 1.00 0.00 H +ATOM 50 HG3 PRO A 4 12.584 10.136 -1.586 1.00 0.00 H +ATOM 51 CB PRO A 4 14.053 9.260 -0.276 1.00 0.00 C +ATOM 52 HB2 PRO A 4 14.543 9.713 0.586 1.00 0.00 H +ATOM 53 HB3 PRO A 4 14.688 9.370 -1.155 1.00 0.00 H +ATOM 54 CA PRO A 4 13.786 7.753 0.000 1.00 0.00 C +ATOM 55 HA PRO A 4 14.190 7.262 -0.886 1.00 0.00 H +ATOM 56 C PRO A 4 14.340 7.082 1.248 1.00 0.00 C +ATOM 57 O PRO A 4 13.584 6.558 2.064 1.00 0.00 O +ATOM 58 OXT PRO A 4 15.625 7.178 1.225 1.00 0.00 O +TER 59 PRO A 4 +END diff --git a/4AA-large/train/KGKD-traj-arrays.npz b/4AA-large/train/KGKD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b6cb0621d353ca8ff5f06334555c1fa1e6966e21 --- /dev/null +++ b/4AA-large/train/KGKD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:496346e571390e0d2c436f07a213aa7870257fd55c9423f2a1dbf64a9c361773 +size 110619769 diff --git a/4AA-large/train/KGKD-traj-state0.pdb b/4AA-large/train/KGKD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b923d556b66a3e93fb668e6bbcdf7731f3072fc1 --- /dev/null +++ b/4AA-large/train/KGKD-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.487 1.298 0.827 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.654 1.444 -0.995 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 30 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 31 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 32 N LYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 33 H LYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 34 CA LYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 35 HA LYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 36 CB LYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 37 HB2 LYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 38 HB3 LYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 39 CG LYS A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 40 HG2 LYS A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 41 HG3 LYS A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 42 CD LYS A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 43 HD2 LYS A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 44 HD3 LYS A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 45 CE LYS A 3 10.681 11.050 2.389 1.00 0.00 C +ATOM 46 HE2 LYS A 3 11.763 10.916 2.380 1.00 0.00 H +ATOM 47 HE3 LYS A 3 10.374 11.585 1.491 1.00 0.00 H +ATOM 48 NZ LYS A 3 10.293 11.824 3.577 1.00 0.00 N +ATOM 49 HZ1 LYS A 3 10.578 11.328 4.410 1.00 0.00 H +ATOM 50 HZ2 LYS A 3 10.744 12.727 3.552 1.00 0.00 H +ATOM 51 HZ3 LYS A 3 9.291 11.948 3.585 1.00 0.00 H +ATOM 52 C LYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 53 O LYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 54 N ASP A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 55 H ASP A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 56 CA ASP A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 57 HA ASP A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 58 CB ASP A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 59 HB2 ASP A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 60 HB3 ASP A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 61 CG ASP A 4 15.867 7.088 -1.195 1.00 0.00 C +ATOM 62 OD1 ASP A 4 16.455 6.133 -0.620 1.00 0.00 O +ATOM 63 OD2 ASP A 4 16.431 8.074 -1.741 1.00 0.00 O +ATOM 64 C ASP A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 65 O ASP A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 66 OXT ASP A 4 15.600 9.157 0.077 1.00 0.00 O +TER 67 ASP A 4 +END diff --git a/4AA-large/train/KGPI-traj-arrays.npz b/4AA-large/train/KGPI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5b6b6c25825fbaa988d00082549a8ee870a4913f --- /dev/null +++ b/4AA-large/train/KGPI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9d4975f75a86cb83280b73219c41b341b22a51da5bf5814285565c13c96b2178 +size 109058414 diff --git a/4AA-large/train/KGPI-traj-state0.pdb b/4AA-large/train/KGPI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c1114344a6d2f6fc2ee38214a270e018e5b3efb --- /dev/null +++ b/4AA-large/train/KGPI-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.652 1.441 -0.994 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.490 1.295 0.829 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 30 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 31 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 32 N PRO A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 33 CD PRO A 3 10.397 4.262 0.000 1.00 0.00 C +ATOM 34 HD2 PRO A 3 10.493 3.875 -1.014 1.00 0.00 H +ATOM 35 HD3 PRO A 3 9.995 3.484 0.649 1.00 0.00 H +ATOM 36 CG PRO A 3 11.682 4.834 0.522 1.00 0.00 C +ATOM 37 HG2 PRO A 3 12.516 4.384 -0.016 1.00 0.00 H +ATOM 38 HG3 PRO A 3 11.780 4.620 1.586 1.00 0.00 H +ATOM 39 CB PRO A 3 11.606 6.322 0.276 1.00 0.00 C +ATOM 40 HB2 PRO A 3 12.224 6.575 -0.586 1.00 0.00 H +ATOM 41 HB3 PRO A 3 11.974 6.851 1.155 1.00 0.00 H +ATOM 42 CA PRO A 3 10.127 6.717 0.000 1.00 0.00 C +ATOM 43 HA PRO A 3 9.853 7.290 0.886 1.00 0.00 H +ATOM 44 C PRO A 3 9.753 7.503 -1.248 1.00 0.00 C +ATOM 45 O PRO A 3 8.960 7.039 -2.064 1.00 0.00 O +ATOM 46 N ILE A 4 10.329 8.699 -1.396 1.00 0.00 N +ATOM 47 H ILE A 4 10.975 9.038 -0.698 1.00 0.00 H +ATOM 48 CA ILE A 4 10.055 9.544 -2.541 1.00 0.00 C +ATOM 49 HA ILE A 4 10.340 9.021 -3.455 1.00 0.00 H +ATOM 50 CB ILE A 4 8.567 9.873 -2.587 1.00 0.00 C +ATOM 51 HB ILE A 4 7.993 8.950 -2.671 1.00 0.00 H +ATOM 52 CG2 ILE A 4 8.169 10.604 -1.309 1.00 0.00 C +ATOM 53 HG21 ILE A 4 8.743 11.527 -1.224 1.00 0.00 H +ATOM 54 HG22 ILE A 4 7.105 10.839 -1.341 1.00 0.00 H +ATOM 55 HG23 ILE A 4 8.375 9.969 -0.447 1.00 0.00 H +ATOM 56 CG1 ILE A 4 8.279 10.762 -3.792 1.00 0.00 C +ATOM 57 HG12 ILE A 4 8.853 11.685 -3.708 1.00 0.00 H +ATOM 58 HG13 ILE A 4 8.564 10.240 -4.705 1.00 0.00 H +ATOM 59 CD1 ILE A 4 6.791 11.091 -3.837 1.00 0.00 C +ATOM 60 HD11 ILE A 4 6.506 11.614 -2.924 1.00 0.00 H +ATOM 61 HD12 ILE A 4 6.585 11.727 -4.698 1.00 0.00 H +ATOM 62 HD13 ILE A 4 6.217 10.168 -3.921 1.00 0.00 H +ATOM 63 C ILE A 4 10.840 10.846 -2.461 1.00 0.00 C +ATOM 64 O ILE A 4 11.586 11.067 -1.510 1.00 0.00 O +ATOM 65 OXT ILE A 4 10.621 11.534 -3.530 1.00 0.00 O +TER 66 ILE A 4 +END diff --git a/4AA-large/train/KGQQ-traj-arrays.npz b/4AA-large/train/KGQQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f5f8ca7fc41a1407354f2ba86c8e318b68d171ff --- /dev/null +++ b/4AA-large/train/KGQQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c1d82f5dddee627cff5d74cc6673703bb524ea2da27653cf21867bb0f1cfe33c +size 110643123 diff --git a/4AA-large/train/KGQQ-traj-state0.pdb b/4AA-large/train/KGQQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7166a213a6e891077e28fc5bfc3eb2488c46740c --- /dev/null +++ b/4AA-large/train/KGQQ-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.651 1.438 -0.992 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.489 1.303 0.830 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 30 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 31 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 32 N GLN A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 33 H GLN A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 34 CA GLN A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 35 HA GLN A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 36 CB GLN A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 37 HB2 GLN A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 38 HB3 GLN A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 39 CG GLN A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 40 HG2 GLN A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 41 HG3 GLN A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 42 CD GLN A 3 10.026 9.717 2.410 1.00 0.00 C +ATOM 43 OE1 GLN A 3 9.264 9.267 3.263 1.00 0.00 O +ATOM 44 NE2 GLN A 3 10.563 10.936 2.488 1.00 0.00 N +ATOM 45 HE21 GLN A 3 10.346 11.531 3.275 1.00 0.00 H +ATOM 46 HE22 GLN A 3 11.185 11.259 1.760 1.00 0.00 H +ATOM 47 C GLN A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 48 O GLN A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 49 N GLN A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 50 H GLN A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 51 CA GLN A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 52 HA GLN A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 53 CB GLN A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 54 HB2 GLN A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 55 HB3 GLN A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 56 CG GLN A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 57 HG2 GLN A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 58 HG3 GLN A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 59 CD GLN A 4 16.462 6.394 -2.410 1.00 0.00 C +ATOM 60 OE1 GLN A 4 15.732 5.892 -3.263 1.00 0.00 O +ATOM 61 NE2 GLN A 4 17.794 6.365 -2.488 1.00 0.00 N +ATOM 62 HE21 GLN A 4 18.241 5.916 -3.275 1.00 0.00 H +ATOM 63 HE22 GLN A 4 18.349 6.792 -1.760 1.00 0.00 H +ATOM 64 C GLN A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 65 O GLN A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 66 OXT GLN A 4 15.601 9.151 0.047 1.00 0.00 O +TER 67 GLN A 4 +END diff --git a/4AA-large/train/KGSQ-traj-arrays.npz b/4AA-large/train/KGSQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..102c97455dfb222ed2961b7f291ca05d15581dae --- /dev/null +++ b/4AA-large/train/KGSQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ee371792012c562a6250fd0800b8d3f28e7ed9f798e6d2637416d9d9a525f85b +size 100688615 diff --git a/4AA-large/train/KGSQ-traj-state0.pdb b/4AA-large/train/KGSQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e32eae06109e4a78812262abbebb07565b0fbb6 --- /dev/null +++ b/4AA-large/train/KGSQ-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.484 1.304 0.825 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.652 1.435 -0.993 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 30 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 31 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 32 N SER A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 33 H SER A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 34 CA SER A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 35 HA SER A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 36 CB SER A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 37 HB2 SER A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 38 HB3 SER A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 39 OG SER A 3 10.361 8.797 1.197 1.00 0.00 O +ATOM 40 HG SER A 3 10.108 9.303 1.973 1.00 0.00 H +ATOM 41 C SER A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 42 O SER A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 43 N GLN A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 44 H GLN A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 45 CA GLN A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 46 HA GLN A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 47 CB GLN A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 48 HB2 GLN A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 49 HB3 GLN A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 50 CG GLN A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 51 HG2 GLN A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 52 HG3 GLN A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 53 CD GLN A 4 16.462 6.394 -2.410 1.00 0.00 C +ATOM 54 OE1 GLN A 4 15.732 5.892 -3.263 1.00 0.00 O +ATOM 55 NE2 GLN A 4 17.794 6.365 -2.488 1.00 0.00 N +ATOM 56 HE21 GLN A 4 18.241 5.916 -3.275 1.00 0.00 H +ATOM 57 HE22 GLN A 4 18.349 6.792 -1.760 1.00 0.00 H +ATOM 58 C GLN A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 59 O GLN A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 60 OXT GLN A 4 15.601 9.149 0.061 1.00 0.00 O +TER 61 GLN A 4 +END diff --git a/4AA-large/train/KGTC-traj-arrays.npz b/4AA-large/train/KGTC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5888ef78d3b8d795764ea760bb20aa86f30a34f8 --- /dev/null +++ b/4AA-large/train/KGTC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1fad906b5617a89c155c6410d5c43f42f912a7064656eda3b7134e7f0b58f784 +size 95691272 diff --git a/4AA-large/train/KGTC-traj-state0.pdb b/4AA-large/train/KGTC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..949cc7dbb980077c903da8d755fa932f166fd234 --- /dev/null +++ b/4AA-large/train/KGTC-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.483 1.301 0.823 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.664 1.441 -1.001 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 30 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 31 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 32 N THR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 33 H THR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 34 CA THR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 35 HA THR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 36 CB THR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 37 HB THR A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 38 CG2 THR A 3 8.210 7.705 1.244 1.00 0.00 C +ATOM 39 HG21 THR A 3 7.723 6.730 1.271 1.00 0.00 H +ATOM 40 HG22 THR A 3 7.921 8.279 2.125 1.00 0.00 H +ATOM 41 HG23 THR A 3 7.902 8.240 0.346 1.00 0.00 H +ATOM 42 OG1 THR A 3 10.126 6.817 2.411 1.00 0.00 O +ATOM 43 HG1 THR A 3 9.873 7.322 3.187 1.00 0.00 H +ATOM 44 C THR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 45 O THR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 46 N CYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 47 H CYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 48 CA CYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 49 HA CYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 50 CB CYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 51 HB2 CYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 52 HB3 CYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 53 SG CYS A 4 16.145 6.993 -1.366 1.00 0.00 S +ATOM 54 HG CYS A 4 16.179 6.328 -2.518 1.00 0.00 H +ATOM 55 C CYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 56 O CYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 57 OXT CYS A 4 15.601 9.140 0.047 1.00 0.00 O +TER 58 CYS A 4 +END diff --git a/4AA-large/train/KGVK-traj-arrays.npz b/4AA-large/train/KGVK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9eb525c88311bafda8215b3a5bdd7ff3d8e67d23 --- /dev/null +++ b/4AA-large/train/KGVK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f4166c45c842f5a9ffac2f68a28c8e5e9e54f160d048b93698d1569a3bed9c03 +size 117326859 diff --git a/4AA-large/train/KGVK-traj-state0.pdb b/4AA-large/train/KGVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef6ecda589dace9748b40e07cc90406dc1e3b540 --- /dev/null +++ b/4AA-large/train/KGVK-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.493 1.301 0.833 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.652 1.440 -0.994 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 30 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 31 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 32 N VAL A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 33 H VAL A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 34 CA VAL A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 35 HA VAL A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 36 CB VAL A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 37 HB VAL A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 38 CG1 VAL A 3 10.153 6.770 2.490 1.00 0.00 C +ATOM 39 HG11 VAL A 3 11.235 6.636 2.481 1.00 0.00 H +ATOM 40 HG12 VAL A 3 9.865 7.344 3.371 1.00 0.00 H +ATOM 41 HG13 VAL A 3 9.667 5.795 2.517 1.00 0.00 H +ATOM 42 CG2 VAL A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 43 HG21 VAL A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 44 HG22 VAL A 3 10.116 9.457 2.075 1.00 0.00 H +ATOM 45 HG23 VAL A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 46 C VAL A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 47 O VAL A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 48 N LYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 49 H LYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 50 CA LYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 51 HA LYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 52 CB LYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 53 HB2 LYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 54 HB3 LYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 55 CG LYS A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 56 HG2 LYS A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 57 HG3 LYS A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 58 CD LYS A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 59 HD2 LYS A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 60 HD3 LYS A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 61 CE LYS A 4 17.947 6.424 -2.389 1.00 0.00 C +ATOM 62 HE2 LYS A 4 18.283 7.461 -2.380 1.00 0.00 H +ATOM 63 HE3 LYS A 4 18.302 5.920 -1.491 1.00 0.00 H +ATOM 64 NZ LYS A 4 18.484 5.745 -3.577 1.00 0.00 N +ATOM 65 HZ1 LYS A 4 18.156 6.212 -4.410 1.00 0.00 H +ATOM 66 HZ2 LYS A 4 19.494 5.771 -3.552 1.00 0.00 H +ATOM 67 HZ3 LYS A 4 18.173 4.784 -3.585 1.00 0.00 H +ATOM 68 C LYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 69 O LYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 70 OXT LYS A 4 15.601 9.149 0.058 1.00 0.00 O +TER 71 LYS A 4 +END diff --git a/4AA-large/train/KHDN-traj-arrays.npz b/4AA-large/train/KHDN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d2f80fe96b86008e81e558960fbf3211200496fd --- /dev/null +++ b/4AA-large/train/KHDN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7511b61fc0d3be91bf8e8677221f8a5f80cf2d0186ca81ca1f6bb81ff3808a9e +size 114051133 diff --git a/4AA-large/train/KHDN-traj-state0.pdb b/4AA-large/train/KHDN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..27aef81551c68e45d8f28d03f7f653cbffdf7941 --- /dev/null +++ b/4AA-large/train/KHDN-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.646 1.438 -0.989 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.491 1.300 0.831 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 33 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 34 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 35 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 36 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 37 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 38 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 39 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 40 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 50 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 51 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 52 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 62 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 63 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 64 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 65 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 66 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ASN A 4 15.664 9.069 0.052 1.00 0.00 O +TER 69 ASN A 4 +END diff --git a/4AA-large/train/KHGC-traj-arrays.npz b/4AA-large/train/KHGC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6d1a5ba8bbb5232d4cce45cc899204db5a03b051 --- /dev/null +++ b/4AA-large/train/KHGC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:294921bf58804f7695332f5e44f9cc06bfb74d15b36779014f2e6f0a60796250 +size 100778166 diff --git a/4AA-large/train/KHGC-traj-state0.pdb b/4AA-large/train/KHGC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..65a96e4edcb5f12528b2a2808048fdc5ac66f3e3 --- /dev/null +++ b/4AA-large/train/KHGC-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.489 1.302 0.830 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.648 1.442 -0.991 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 33 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 34 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 35 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 36 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 37 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 38 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 39 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 40 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 47 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 48 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 49 N CYS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 50 H CYS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 51 CA CYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 52 HA CYS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 53 CB CYS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 54 HB2 CYS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 55 HB3 CYS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 56 SG CYS A 4 16.185 6.815 -1.366 1.00 0.00 S +ATOM 57 HG CYS A 4 16.203 6.150 -2.518 1.00 0.00 H +ATOM 58 C CYS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 59 O CYS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 60 OXT CYS A 4 15.694 8.974 0.049 1.00 0.00 O +TER 61 CYS A 4 +END diff --git a/4AA-large/train/KHKI-traj-arrays.npz b/4AA-large/train/KHKI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5dacaa3de4eeff64758e09c2c1dcf0b5f7e62400 --- /dev/null +++ b/4AA-large/train/KHKI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3803db55c4473841585beb131805c38b84227a009200bc767224eaecc1f89e87 +size 138994501 diff --git a/4AA-large/train/KHKI-traj-state0.pdb b/4AA-large/train/KHKI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..babcafadc5503f58514a1b39481605221fdde211 --- /dev/null +++ b/4AA-large/train/KHKI-traj-state0.pdb @@ -0,0 +1,86 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.641 1.461 -0.988 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.490 1.294 0.829 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 33 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 34 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 35 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 36 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 37 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 38 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 39 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 40 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 56 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 57 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 58 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 59 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 60 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 61 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 62 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 69 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 70 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 71 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 72 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 73 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 74 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 75 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 76 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 77 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 78 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 79 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 80 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 81 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 82 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 83 OXT ILE A 4 15.667 9.053 0.049 1.00 0.00 O +TER 84 ILE A 4 +END diff --git a/4AA-large/train/KHQD-traj-arrays.npz b/4AA-large/train/KHQD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e56edf7136f3fe31c1c9bbcd21cf30db2e2ac8be --- /dev/null +++ b/4AA-large/train/KHQD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fa6dbdaf7d9abdff9d2e6acea6e980fe728032ca328b6614c1e136c169ea0d3f +size 119011386 diff --git a/4AA-large/train/KHQD-traj-state0.pdb b/4AA-large/train/KHQD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ae2e880f473869f58cf954ece8ae939bdd86d3a --- /dev/null +++ b/4AA-large/train/KHQD-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.648 1.444 -0.991 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.491 1.302 0.832 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 33 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 34 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 35 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 36 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 37 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 38 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 39 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 40 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 53 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 54 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 55 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 56 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 57 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 67 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 68 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 69 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT ASP A 4 15.664 9.060 0.079 1.00 0.00 O +TER 72 ASP A 4 +END diff --git a/4AA-large/train/KHSA-traj-arrays.npz b/4AA-large/train/KHSA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5c83e085affb9c52f54cf1970585ac882bf60d12 --- /dev/null +++ b/4AA-large/train/KHSA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c4c42836cc3f8bd468e9a5aba079b6e8c52831c68f8cb42999eb7f8b59c2c6af +size 105748791 diff --git a/4AA-large/train/KHSA-traj-state0.pdb b/4AA-large/train/KHSA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..750498c08be79ce006a4efefc346900acffb5d1d --- /dev/null +++ b/4AA-large/train/KHSA-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.487 1.308 0.829 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.645 1.434 -0.988 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 33 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 34 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 35 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 36 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 37 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 38 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 39 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 40 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 50 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 51 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ALA A 4 15.666 9.033 0.017 1.00 0.00 O +TER 64 ALA A 4 +END diff --git a/4AA-large/train/KHSS-traj-arrays.npz b/4AA-large/train/KHSS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f3319d6cb25100250a0c55744fab52aa2b086ba6 --- /dev/null +++ b/4AA-large/train/KHSS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:373157b67710e302d2b072dd67d948f695bda4943d4fdf5907de1b45c9f292c3 +size 107399268 diff --git a/4AA-large/train/KHSS-traj-state0.pdb b/4AA-large/train/KHSS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..87e3aede8105b4dfc8e4cb0651f6c0f3fcd5bd88 --- /dev/null +++ b/4AA-large/train/KHSS-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.489 1.305 0.831 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.641 1.445 -0.987 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 33 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 34 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 35 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 36 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 37 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 38 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 39 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 40 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 50 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 51 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 61 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 62 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT SER A 4 15.666 9.048 0.047 1.00 0.00 O +TER 65 SER A 4 +END diff --git a/4AA-large/train/KIDE-traj-arrays.npz b/4AA-large/train/KIDE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b245cdeb330ebf1648e66076ccdf958d3ee7d61d --- /dev/null +++ b/4AA-large/train/KIDE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:71de84d8fa53d3c9678e7eeb9b84a8461e441aed2d8a35c449aaa79d9c0f08d2 +size 119041558 diff --git a/4AA-large/train/KIDE-traj-state0.pdb b/4AA-large/train/KIDE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef83a434ee1491c7761e59c46e896739a261ae24 --- /dev/null +++ b/4AA-large/train/KIDE-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.495 1.296 0.835 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.644 1.437 -0.988 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 30 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 31 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 32 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 33 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 34 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 35 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 36 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 37 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 38 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 39 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 40 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 41 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 42 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 52 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 53 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 54 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 64 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 65 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 66 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 67 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 68 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 69 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT GLU A 4 15.666 9.056 0.049 1.00 0.00 O +TER 72 GLU A 4 +END diff --git a/4AA-large/train/KIPR-traj-arrays.npz b/4AA-large/train/KIPR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1c6437bb776bb296451c50877f3d235833a13f33 --- /dev/null +++ b/4AA-large/train/KIPR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5a975e9ba76bd1a5924ffdee01d547182f818050c0be3ed2be8949bafd74454d +size 137465257 diff --git a/4AA-large/train/KIPR-traj-state0.pdb b/4AA-large/train/KIPR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..89cb8434c1d9e3ac7d2ffaffe6c03af54b4e3f9f --- /dev/null +++ b/4AA-large/train/KIPR-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.640 1.444 -0.986 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.488 1.308 0.831 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 30 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 31 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 32 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 33 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 34 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 35 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 36 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 37 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 38 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 39 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 40 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 41 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 42 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 46 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 47 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 48 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 49 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 50 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 51 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 52 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 53 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 54 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 55 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 56 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 57 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 58 N ARG A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 59 H ARG A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 60 CA ARG A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 61 HA ARG A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 62 CB ARG A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 63 HB2 ARG A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 64 HB3 ARG A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 65 CG ARG A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 66 HG2 ARG A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 67 HG3 ARG A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 68 CD ARG A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 69 HD2 ARG A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 70 HD3 ARG A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 71 NE ARG A 4 6.670 12.012 -5.089 1.00 0.00 N +ATOM 72 HE ARG A 4 7.443 12.262 -5.689 1.00 0.00 H +ATOM 73 CZ ARG A 4 5.460 12.476 -5.387 1.00 0.00 C +ATOM 74 NH1 ARG A 4 4.393 12.190 -4.645 1.00 0.00 N +ATOM 75 HH11 ARG A 4 4.492 11.603 -3.828 1.00 0.00 H +ATOM 76 HH12 ARG A 4 3.489 12.560 -4.902 1.00 0.00 H +ATOM 77 NH2 ARG A 4 5.334 13.247 -6.463 1.00 0.00 N +ATOM 78 HH21 ARG A 4 6.146 13.462 -7.024 1.00 0.00 H +ATOM 79 HH22 ARG A 4 4.427 13.614 -6.714 1.00 0.00 H +ATOM 80 C ARG A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 81 O ARG A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 82 OXT ARG A 4 10.710 11.498 -3.526 1.00 0.00 O +TER 83 ARG A 4 +END diff --git a/4AA-large/train/KIQT-traj-arrays.npz b/4AA-large/train/KIQT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..12b961c7ccec6b87e5affe30e7a9efd7e2a1fda3 --- /dev/null +++ b/4AA-large/train/KIQT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9891990c596ac385b7bad7dd4fba8b2c1b89c88c4ed5ac27196c3b589ea2796e +size 125653237 diff --git a/4AA-large/train/KIQT-traj-state0.pdb b/4AA-large/train/KIQT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5087b9cb5874f20e3a88a0f83bdc9cfa219d8d21 --- /dev/null +++ b/4AA-large/train/KIQT-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.639 1.442 -0.985 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.493 1.293 0.831 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 30 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 31 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 32 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 33 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 34 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 35 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 36 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 37 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 38 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 39 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 40 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 41 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 42 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 52 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 53 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 54 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 55 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 56 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 57 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 58 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 59 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 67 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 68 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 69 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 70 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 71 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 72 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 73 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT THR A 4 15.667 9.041 0.019 1.00 0.00 O +TER 76 THR A 4 +END diff --git a/4AA-large/train/KISA-traj-arrays.npz b/4AA-large/train/KISA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..af9171e55547fbbeba40792f9a2a6d30f9677eb2 --- /dev/null +++ b/4AA-large/train/KISA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9d86e4c24f6b448954ff717fc5d690553439bdb312f8cc89ac7dfe5e4849bf3e +size 109059180 diff --git a/4AA-large/train/KISA-traj-state0.pdb b/4AA-large/train/KISA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8696899f1642923a522ed11d4dec87a6354c8cc8 --- /dev/null +++ b/4AA-large/train/KISA-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.648 1.433 -0.990 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.493 1.301 0.834 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 30 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 31 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 32 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 33 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 34 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 35 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 36 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 37 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 38 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 39 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 40 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 41 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 42 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 52 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 53 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 62 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ALA A 4 15.666 9.033 0.016 1.00 0.00 O +TER 66 ALA A 4 +END diff --git a/4AA-large/train/KKED-traj-arrays.npz b/4AA-large/train/KKED-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1cb11bf99bc08bd6d21bbd9b7db8c8297b774fe0 --- /dev/null +++ b/4AA-large/train/KKED-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6cf536b02e26014749bba578c3399a25ad67d67977998af73effed382011d418 +size 124025009 diff --git a/4AA-large/train/KKED-traj-state0.pdb b/4AA-large/train/KKED-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5227c42a342de874e190e8fa94f48356a343fa39 --- /dev/null +++ b/4AA-large/train/KKED-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.475 1.299 0.816 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.665 1.444 -1.003 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 41 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 45 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 53 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 54 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 55 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 56 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 57 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 58 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 59 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 60 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 69 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 70 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 71 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 72 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT ASP A 4 15.664 9.060 0.084 1.00 0.00 O +TER 75 ASP A 4 +END diff --git a/4AA-large/train/KKFY-traj-arrays.npz b/4AA-large/train/KKFY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3fe4b54c1ccb9d2c16150229e443f94c69b5087d --- /dev/null +++ b/4AA-large/train/KKFY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d4704a8740c284701fa8c8e7fec5fcfc7d741a8342e0239b44d47bcef2f15e9b +size 147310944 diff --git a/4AA-large/train/KKFY-traj-state0.pdb b/4AA-large/train/KKFY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8cf846ddc3d4ac60b1af52a01cff6f0199ae7129 --- /dev/null +++ b/4AA-large/train/KKFY-traj-state0.pdb @@ -0,0 +1,91 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.646 1.443 -0.990 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.490 1.298 0.830 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 41 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 45 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 53 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 54 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 55 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 56 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 57 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 58 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 59 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 60 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 61 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 62 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 63 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 64 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 65 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 66 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 67 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 68 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 69 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 70 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 71 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 72 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 73 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 74 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 75 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 76 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 77 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 78 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 79 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 80 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 81 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 82 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 83 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 84 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 85 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 86 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 87 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 88 OXT TYR A 4 15.663 9.068 0.033 1.00 0.00 O +TER 89 TYR A 4 +END diff --git a/4AA-large/train/KKGG-traj-arrays.npz b/4AA-large/train/KKGG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..05cfbc04669803a7ca88bb40e179776e9b6b4ccf --- /dev/null +++ b/4AA-large/train/KKGG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:55f0d77216139aa36513c2fb31ee4abc1eb238d2500dbb74c173a995140e11f9 +size 102456357 diff --git a/4AA-large/train/KKGG-traj-state0.pdb b/4AA-large/train/KKGG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4af7863011c7fd309cdc165dd341169f73ae9764 --- /dev/null +++ b/4AA-large/train/KKGG-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.642 1.445 -0.988 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.490 1.300 0.830 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 41 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 45 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 52 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 53 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 54 N GLY A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 55 H GLY A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 56 CA GLY A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 57 HA2 GLY A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 58 HA3 GLY A 4 14.200 7.114 -0.890 1.00 0.00 H +ATOM 59 C GLY A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 60 O GLY A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 61 OXT GLY A 4 15.675 8.972 0.000 1.00 0.00 O +TER 62 GLY A 4 +END diff --git a/4AA-large/train/KKHF-traj-arrays.npz b/4AA-large/train/KKHF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eec2c65346f2ff5d90738044d6970307fcb2f9b0 --- /dev/null +++ b/4AA-large/train/KKHF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9661a48ee98828d0c501cc3d58ce648e9fd10cdda19f69f372bbf2a652309cc8 +size 140664922 diff --git a/4AA-large/train/KKHF-traj-state0.pdb b/4AA-large/train/KKHF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4eb487bee3e79aa989c491d48919b5e8144255d7 --- /dev/null +++ b/4AA-large/train/KKHF-traj-state0.pdb @@ -0,0 +1,87 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.489 1.297 0.829 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.652 1.450 -0.995 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 41 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 45 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 53 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 54 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 55 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 56 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 57 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 58 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 59 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 60 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 61 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 62 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 69 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 70 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 71 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 72 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 73 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 74 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 75 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 76 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 77 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 78 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 79 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 80 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 81 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 82 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 83 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 84 OXT PHE A 4 15.662 9.067 0.041 1.00 0.00 O +TER 85 PHE A 4 +END diff --git a/4AA-large/train/KKIN-traj-arrays.npz b/4AA-large/train/KKIN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0fdd6df26db3f2a02c6b636e69a35acaa4bb09aa --- /dev/null +++ b/4AA-large/train/KKIN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ff266b29cc240dab3952d3722d12f08865a4cf9f39638f1e9bd1b70bca6bf564 +size 134052867 diff --git a/4AA-large/train/KKIN-traj-state0.pdb b/4AA-large/train/KKIN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f32d6269e420bc8058d393c7f3fd4fbfcf1978c5 --- /dev/null +++ b/4AA-large/train/KKIN-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.492 1.307 0.835 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.647 1.434 -0.990 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 41 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 45 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 52 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 53 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 54 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 55 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 56 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 57 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 58 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 59 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 60 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 61 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 62 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 63 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 64 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 65 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 66 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 67 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 68 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 69 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 70 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 71 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 72 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 73 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 74 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 75 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 76 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 77 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 78 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT ASN A 4 15.664 9.065 0.061 1.00 0.00 O +TER 81 ASN A 4 +END diff --git a/4AA-large/train/KKMS-traj-arrays.npz b/4AA-large/train/KKMS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..acd4546181281c90c3c89a29d4cfc34cfa4be7a9 --- /dev/null +++ b/4AA-large/train/KKMS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:74830abde990dda7c8aa91c6b97c6d4234fb83eb19cd378ba3eb4b9a324d8bc4 +size 125682018 diff --git a/4AA-large/train/KKMS-traj-state0.pdb b/4AA-large/train/KKMS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..126a9905c1f0ced3436765737ef942ab2f8092ae --- /dev/null +++ b/4AA-large/train/KKMS-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.642 1.444 -0.987 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.493 1.295 0.832 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 41 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 45 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 53 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 54 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 55 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 56 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 57 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 58 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 59 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 60 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 61 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 62 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 69 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 70 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 71 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 72 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 73 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT SER A 4 15.666 9.049 0.032 1.00 0.00 O +TER 76 SER A 4 +END diff --git a/4AA-large/train/KKPG-traj-arrays.npz b/4AA-large/train/KKPG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..25bbbfe4287de38615a6753de417e774b7cee1f5 --- /dev/null +++ b/4AA-large/train/KKPG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fbfeb79eec014aba8fd7ab349152e9dbf1b73500258a64772af13a029858f3e2 +size 114152953 diff --git a/4AA-large/train/KKPG-traj-state0.pdb b/4AA-large/train/KKPG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..677b8ad05f4d453f70010d7bbc69fe31f9a721cb --- /dev/null +++ b/4AA-large/train/KKPG-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.634 1.437 -0.981 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.488 1.302 0.832 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 41 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 45 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 49 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 50 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 51 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 52 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 53 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 54 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 55 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 56 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 57 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 58 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 59 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 60 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 61 N GLY A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 62 H GLY A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 63 CA GLY A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 64 HA2 GLY A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 65 HA3 GLY A 4 9.064 9.762 -2.574 1.00 0.00 H +ATOM 66 C GLY A 4 10.932 10.800 -2.445 1.00 0.00 C +ATOM 67 O GLY A 4 11.677 10.999 -1.488 1.00 0.00 O +ATOM 68 OXT GLY A 4 10.658 11.508 -3.483 1.00 0.00 O +TER 69 GLY A 4 +END diff --git a/4AA-large/train/KKRQ-traj-arrays.npz b/4AA-large/train/KKRQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4c6f2173c1731712fdcd90f9eab5e0057fc7306b --- /dev/null +++ b/4AA-large/train/KKRQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5277c0144af0bb407cdd943218f98a0f68e62837b105a8eda8a1725c49b07028 +size 147299671 diff --git a/4AA-large/train/KKRQ-traj-state0.pdb b/4AA-large/train/KKRQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3645b13baf8302837be7ecb7de2a3f8a9fc662cb --- /dev/null +++ b/4AA-large/train/KKRQ-traj-state0.pdb @@ -0,0 +1,91 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.646 1.445 -0.990 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.491 1.300 0.831 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 41 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 45 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 53 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 54 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 55 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 56 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 57 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 58 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 59 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 60 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 61 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 62 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 63 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 64 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 65 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 66 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 67 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 68 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 69 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 70 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 71 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 72 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 73 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 74 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 75 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 76 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 77 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 78 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 79 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 80 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 81 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 82 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 83 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 84 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 85 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 86 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 87 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 88 OXT GLN A 4 15.666 9.052 0.043 1.00 0.00 O +TER 89 GLN A 4 +END diff --git a/4AA-large/train/KKSI-traj-arrays.npz b/4AA-large/train/KKSI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2652472b3594ab6ce753d9cb25b6b7e3ce813401 --- /dev/null +++ b/4AA-large/train/KKSI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f250d5a0eb71ea550835dd5a60143e096235f585dc52dfa38f084ea47268ef32 +size 129086274 diff --git a/4AA-large/train/KKSI-traj-state0.pdb b/4AA-large/train/KKSI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..99fdd8a6971313e2e80d22afde95ef8e61b6d456 --- /dev/null +++ b/4AA-large/train/KKSI-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.496 1.305 0.839 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.634 1.438 -0.980 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 41 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 45 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 53 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 54 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 55 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 56 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 63 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 64 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 65 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 66 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 67 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 68 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 69 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 70 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 71 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 72 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 73 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 74 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 75 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT ILE A 4 15.666 9.052 0.065 1.00 0.00 O +TER 78 ILE A 4 +END diff --git a/4AA-large/train/KKVP-traj-arrays.npz b/4AA-large/train/KKVP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..07631cf2a5fb4bdb9fcf4349b0f040a2199f4637 --- /dev/null +++ b/4AA-large/train/KKVP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:888085bc9280f6a9d2f74ed68ba43e7c525b946e8c56f6020c749eeee27be45a +size 129022248 diff --git a/4AA-large/train/KKVP-traj-state0.pdb b/4AA-large/train/KKVP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7a33254f778cac45ab97331a3bd52731d83c1c83 --- /dev/null +++ b/4AA-large/train/KKVP-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.643 1.433 -0.986 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.497 1.293 0.836 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 41 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 45 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 53 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 54 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 55 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 56 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 57 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 58 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 59 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 60 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 61 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 65 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 66 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 67 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 68 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 69 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 70 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 71 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 72 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 73 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 74 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 75 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 76 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 77 OXT PRO A 4 15.666 7.078 1.226 1.00 0.00 O +TER 78 PRO A 4 +END diff --git a/4AA-large/train/KLDQ-traj-arrays.npz b/4AA-large/train/KLDQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3da927836a3e69a809fd1a4f8602e76076ea8fd4 --- /dev/null +++ b/4AA-large/train/KLDQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7bdae6025374278ba2369598d1ad91e474aa4cc20c8529dc9cdfdc50ffee4858 +size 122359155 diff --git a/4AA-large/train/KLDQ-traj-state0.pdb b/4AA-large/train/KLDQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ba73e5fb90228a5f516416373210e4a2a249d157 --- /dev/null +++ b/4AA-large/train/KLDQ-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.643 1.442 -0.988 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.491 1.297 0.831 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 42 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 52 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 53 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 54 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 66 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 67 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 68 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 69 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 70 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 71 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT GLN A 4 15.666 9.056 0.048 1.00 0.00 O +TER 74 GLN A 4 +END diff --git a/4AA-large/train/KLGE-traj-arrays.npz b/4AA-large/train/KLGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6746a5a26bc0f60678ec284c5da8160b3c34978a --- /dev/null +++ b/4AA-large/train/KLGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:08708ba810f58546356ed2bf6ec0d707458dcc45957a35f81c0add408bd5a14e +size 110735387 diff --git a/4AA-large/train/KLGE-traj-state0.pdb b/4AA-large/train/KLGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7026bfe3f6214d6cbc3f3b64d2e1a7248ded183d --- /dev/null +++ b/4AA-large/train/KLGE-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.488 1.301 0.828 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.647 1.446 -0.991 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 42 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 49 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 50 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 51 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 52 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 53 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 54 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 55 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 56 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 57 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 58 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 59 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 60 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 61 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 62 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 63 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 64 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 65 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 66 OXT GLU A 4 15.694 8.981 0.068 1.00 0.00 O +TER 67 GLU A 4 +END diff --git a/4AA-large/train/KLKV-traj-arrays.npz b/4AA-large/train/KLKV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0ceae482962cef6d8d4457ecf0dad67ea9979cde --- /dev/null +++ b/4AA-large/train/KLKV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d4bbdd9d02957e197c6cfc25fb92248c606f849ed03c3a15d48118a573772b63 +size 137276951 diff --git a/4AA-large/train/KLKV-traj-state0.pdb b/4AA-large/train/KLKV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e46ed29fa6da7da216ee9f320637b2cd42ff3d9 --- /dev/null +++ b/4AA-large/train/KLKV-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-15 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.489 1.298 0.829 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 42 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 52 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 53 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 54 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 56 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 57 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 58 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 59 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 60 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 61 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 62 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 63 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 64 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 65 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 66 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 67 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 68 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 69 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 70 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 71 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 72 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 73 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 74 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 75 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 76 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 77 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 78 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 79 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 80 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 81 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 82 OXT VAL A 4 15.667 9.051 0.042 1.00 0.00 O +TER 83 VAL A 4 +END diff --git a/4AA-large/train/KLTL-traj-arrays.npz b/4AA-large/train/KLTL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bd4d79338580684dfc79cec64299d3bfc212fb7d --- /dev/null +++ b/4AA-large/train/KLTL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e04a41c26e110d051ef2bebce3f4c8af06f7e3689c507ce7d06dd8d1ea7ca6b +size 129022053 diff --git a/4AA-large/train/KLTL-traj-state0.pdb b/4AA-large/train/KLTL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e7f2588d31279bc5313376b4dcfef9652814ec82 --- /dev/null +++ b/4AA-large/train/KLTL-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.646 1.442 -0.989 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.492 1.298 0.832 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 42 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 50 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 51 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 52 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 53 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 54 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 55 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 56 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 66 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 67 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 68 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 69 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 70 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 71 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 72 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 73 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 74 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 75 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT LEU A 4 15.666 9.060 0.057 1.00 0.00 O +TER 78 LEU A 4 +END diff --git a/4AA-large/train/KMFG-traj-arrays.npz b/4AA-large/train/KMFG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bd4fa9dff2ea0e4c93c92a7a7913ca1682797f22 --- /dev/null +++ b/4AA-large/train/KMFG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e1e905209e7d44b1948f83a6aa9d1c1f3ab431c664b430fe85f182403a5afc37 +size 115694327 diff --git a/4AA-large/train/KMFG-traj-state0.pdb b/4AA-large/train/KMFG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dae7148786d03937a35994e17cba49bd16e806a5 --- /dev/null +++ b/4AA-large/train/KMFG-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.489 1.296 0.829 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.650 1.443 -0.993 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 36 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 37 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 38 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 39 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 40 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 50 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 51 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 52 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 53 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 54 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 55 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 56 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 57 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 58 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 59 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 60 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 67 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 68 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 69 OXT GLY A 4 15.647 9.043 -0.040 1.00 0.00 O +TER 70 GLY A 4 +END diff --git a/4AA-large/train/KMKH-traj-arrays.npz b/4AA-large/train/KMKH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fe6bf3295026926f1a55adf6daa0c614265207b7 --- /dev/null +++ b/4AA-large/train/KMKH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:141ffdbbf3fa6de4fb4cc384258e2ad55596aab7072928dd8f33ac69ac21c9a6 +size 135691943 diff --git a/4AA-large/train/KMKH-traj-state0.pdb b/4AA-large/train/KMKH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9210b1a7c054a92d9a8bb9e03879e4c412ed38a9 --- /dev/null +++ b/4AA-large/train/KMKH-traj-state0.pdb @@ -0,0 +1,84 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.652 1.442 -0.994 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.487 1.302 0.829 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 36 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 37 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 38 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 39 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 40 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 56 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 57 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 58 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 59 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 60 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 61 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 62 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 69 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 70 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 71 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 72 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 73 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 74 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 75 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 76 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 77 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 78 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 79 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 80 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 81 OXT HIS A 4 15.662 9.061 0.063 1.00 0.00 O +TER 82 HIS A 4 +END diff --git a/4AA-large/train/KMRA-traj-arrays.npz b/4AA-large/train/KMRA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9dc7bcfa02911dfe7c0a464405809a90169499fc --- /dev/null +++ b/4AA-large/train/KMRA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:18fa615b2e08fb113a5e602354ea56ef6363f77ce446828c4f5ef181eab66dc8 +size 127302616 diff --git a/4AA-large/train/KMRA-traj-state0.pdb b/4AA-large/train/KMRA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..80fde599774effaf028c2e5bee84f797894d776b --- /dev/null +++ b/4AA-large/train/KMRA-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.651 1.438 -0.992 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.489 1.303 0.830 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 36 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 37 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 38 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 39 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 40 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 56 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 57 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 58 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 59 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 60 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 61 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 62 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 63 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 64 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 65 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 66 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 67 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 68 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 69 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 70 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 71 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 72 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 73 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 74 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT ALA A 4 15.666 9.034 -0.002 1.00 0.00 O +TER 77 ALA A 4 +END diff --git a/4AA-large/train/KNEI-traj-arrays.npz b/4AA-large/train/KNEI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..648e5a06e449cd4dc2b7b0cdb42d81e08cf9febb --- /dev/null +++ b/4AA-large/train/KNEI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cb74778cfe91b9ec8d45bf474f66b3ee6768400e1c6409083869e39c6881ed90 +size 122315923 diff --git a/4AA-large/train/KNEI-traj-state0.pdb b/4AA-large/train/KNEI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..673a0e72f862e108dd75523bc5aa437245dda113 --- /dev/null +++ b/4AA-large/train/KNEI-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.648 1.447 -0.992 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.488 1.295 0.827 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 33 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 34 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 35 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 36 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 37 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 47 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 48 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 49 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 50 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 51 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 52 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 59 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 60 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 61 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 62 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 63 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 64 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 65 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 66 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 67 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 68 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 69 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 70 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 71 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT ILE A 4 15.667 9.053 0.056 1.00 0.00 O +TER 74 ILE A 4 +END diff --git a/4AA-large/train/KNGL-traj-arrays.npz b/4AA-large/train/KNGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..366119207859c8c54374ba77f5cae1d1615846a6 --- /dev/null +++ b/4AA-large/train/KNGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c6ad98f449c28b30a31463a202b106db762fdfc355ee0d3723d4bc35ea6e817e +size 109081982 diff --git a/4AA-large/train/KNGL-traj-state0.pdb b/4AA-large/train/KNGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3ced39c1ee4aa40088e9954b02b7595e28c31975 --- /dev/null +++ b/4AA-large/train/KNGL-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.471 1.303 0.812 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.665 1.440 -1.002 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 33 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 34 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 35 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 36 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 37 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 44 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 45 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 46 N LEU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 47 H LEU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 48 CA LEU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 49 HA LEU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 50 CB LEU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 51 HB2 LEU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 52 HB3 LEU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 53 CG LEU A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 54 HG LEU A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 55 CD1 LEU A 4 16.387 6.200 0.063 1.00 0.00 C +ATOM 56 HD11 LEU A 4 16.026 5.171 0.055 1.00 0.00 H +ATOM 57 HD12 LEU A 4 17.476 6.201 0.090 1.00 0.00 H +ATOM 58 HD13 LEU A 4 16.001 6.712 0.944 1.00 0.00 H +ATOM 59 CD2 LEU A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 60 HD21 LEU A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 61 HD22 LEU A 4 17.538 6.201 -2.400 1.00 0.00 H +ATOM 62 HD23 LEU A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 63 C LEU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 64 O LEU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 65 OXT LEU A 4 15.694 8.991 0.058 1.00 0.00 O +TER 66 LEU A 4 +END diff --git a/4AA-large/train/KNGV-traj-arrays.npz b/4AA-large/train/KNGV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e7be41a3b7018bb5aa12835b80fdecab3ede7d5d --- /dev/null +++ b/4AA-large/train/KNGV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5354be4a63314c8a33bc0cf75d2001fe3322aea9322e26feb33f39bf8c5401bb +size 104089195 diff --git a/4AA-large/train/KNGV-traj-state0.pdb b/4AA-large/train/KNGV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4a9305dd2e1578dbf1531b49d24abfec195a60dd --- /dev/null +++ b/4AA-large/train/KNGV-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.647 1.445 -0.991 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.487 1.302 0.827 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 33 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 34 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 35 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 36 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 37 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 44 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 45 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 46 N VAL A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 47 H VAL A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 48 CA VAL A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 49 HA VAL A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 50 CB VAL A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 51 HB VAL A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 52 CG1 VAL A 4 13.904 7.632 -2.490 1.00 0.00 C +ATOM 53 HG11 VAL A 4 14.265 8.660 -2.481 1.00 0.00 H +ATOM 54 HG12 VAL A 4 14.290 7.119 -3.371 1.00 0.00 H +ATOM 55 HG13 VAL A 4 12.814 7.630 -2.517 1.00 0.00 H +ATOM 56 CG2 VAL A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 57 HG21 VAL A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 58 HG22 VAL A 4 16.294 6.404 -2.075 1.00 0.00 H +ATOM 59 HG23 VAL A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 60 C VAL A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 61 O VAL A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 62 OXT VAL A 4 15.694 8.980 0.064 1.00 0.00 O +TER 63 VAL A 4 +END diff --git a/4AA-large/train/KNKS-traj-arrays.npz b/4AA-large/train/KNKS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7a494bb31e0e308d6571e22e53fcf631bea4745e --- /dev/null +++ b/4AA-large/train/KNKS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e6f982e326a5a378a95ee222de2d70fd0c13f7aee040743990ffaa5a4f8ad25e +size 120654567 diff --git a/4AA-large/train/KNKS-traj-state0.pdb b/4AA-large/train/KNKS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..841be52fb9c30122dab7258510eb03e8407c961a --- /dev/null +++ b/4AA-large/train/KNKS-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.487 1.299 0.827 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.649 1.442 -0.992 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 33 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 34 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 35 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 36 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 37 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 53 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 54 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 55 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 56 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 57 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 58 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 59 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 69 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 70 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT SER A 4 15.666 9.049 0.030 1.00 0.00 O +TER 73 SER A 4 +END diff --git a/4AA-large/train/KNME-traj-arrays.npz b/4AA-large/train/KNME-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5e6fa8ce97a3132c0fc0792933ffe42139d61877 --- /dev/null +++ b/4AA-large/train/KNME-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fe6cece5a4ccae3113bcb390fac3ec99640be6d07631ad9336b8e2c96bfc98c1 +size 119017221 diff --git a/4AA-large/train/KNME-traj-state0.pdb b/4AA-large/train/KNME-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aa6fcfbbc91fd5dc6dd0e78940d0b366cf812f46 --- /dev/null +++ b/4AA-large/train/KNME-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.493 1.291 0.831 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.646 1.444 -0.990 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 33 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 34 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 35 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 36 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 37 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 50 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 51 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 52 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 53 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 54 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 64 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 65 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 66 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 67 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 68 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 69 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT GLU A 4 15.666 9.052 0.048 1.00 0.00 O +TER 72 GLU A 4 +END diff --git a/4AA-large/train/KNMR-traj-arrays.npz b/4AA-large/train/KNMR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..58e7efb8af4a689369daf4ed9cd1498fb98e9dcc --- /dev/null +++ b/4AA-large/train/KNMR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:86008cb0272e156fe739d8fc87299f90c72c633ff7eb64565fe875a41ca5c941 +size 134034028 diff --git a/4AA-large/train/KNMR-traj-state0.pdb b/4AA-large/train/KNMR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7ec44b37e28eb84cfa8cde1b1434b457eb433000 --- /dev/null +++ b/4AA-large/train/KNMR-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.493 1.300 0.834 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.642 1.440 -0.987 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 33 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 34 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 35 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 36 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 37 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 50 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 51 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 52 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 53 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 54 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 66 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 67 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 68 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 69 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 70 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 71 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 72 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 73 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 74 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 75 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 76 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 77 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 78 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT ARG A 4 15.666 9.051 0.045 1.00 0.00 O +TER 81 ARG A 4 +END diff --git a/4AA-large/train/KNYG-traj-arrays.npz b/4AA-large/train/KNYG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3df0c7f863372578141039ba0f35d8b14a9afc95 --- /dev/null +++ b/4AA-large/train/KNYG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9cd34a428e728bd4cb5696047979d7b55f087e8758d03295352497a26d98dfdf +size 112304366 diff --git a/4AA-large/train/KNYG-traj-state0.pdb b/4AA-large/train/KNYG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..07d818e5965ad449c7c8e0c0e217ceb0e1fcf1de --- /dev/null +++ b/4AA-large/train/KNYG-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.488 1.299 0.828 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.648 1.446 -0.991 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 33 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 34 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 35 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 36 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 37 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 47 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 48 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 49 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 50 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 51 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 52 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 53 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 54 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 55 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 56 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 57 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 58 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 65 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 66 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 67 OXT GLY A 4 15.647 9.041 -0.045 1.00 0.00 O +TER 68 GLY A 4 +END diff --git a/4AA-large/train/KPGR-traj-arrays.npz b/4AA-large/train/KPGR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..196a12c349e7963313f7643af6b4a31e64ece91c --- /dev/null +++ b/4AA-large/train/KPGR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:22e73603b611c988488d4af13f874a97692b68522957eb519a21d25d113380d9 +size 117304843 diff --git a/4AA-large/train/KPGR-traj-state0.pdb b/4AA-large/train/KPGR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..146f835ce027ac0d24caf7617b1153fa4de44f3d --- /dev/null +++ b/4AA-large/train/KPGR-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.647 1.426 -0.989 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.492 1.297 0.832 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 27 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 28 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 29 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 30 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 31 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 32 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 33 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 34 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 35 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 36 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 37 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 38 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 39 N GLY A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 40 H GLY A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 41 CA GLY A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 42 HA2 GLY A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 43 HA3 GLY A 3 9.909 1.488 2.574 1.00 0.00 H +ATOM 44 C GLY A 3 11.670 2.699 2.445 1.00 0.00 C +ATOM 45 O GLY A 3 12.179 3.278 1.488 1.00 0.00 O +ATOM 46 N ARG A 4 12.387 2.176 3.442 1.00 0.00 N +ATOM 47 H ARG A 4 11.923 1.710 4.208 1.00 0.00 H +ATOM 48 CA ARG A 4 13.834 2.254 3.466 1.00 0.00 C +ATOM 49 HA ARG A 4 14.240 1.756 2.586 1.00 0.00 H +ATOM 50 CB ARG A 4 14.306 3.704 3.468 1.00 0.00 C +ATOM 51 HB2 ARG A 4 13.945 4.205 2.569 1.00 0.00 H +ATOM 52 HB3 ARG A 4 13.914 4.214 4.348 1.00 0.00 H +ATOM 53 CG ARG A 4 15.830 3.743 3.494 1.00 0.00 C +ATOM 54 HG2 ARG A 4 16.191 3.243 4.393 1.00 0.00 H +ATOM 55 HG3 ARG A 4 16.222 3.234 2.613 1.00 0.00 H +ATOM 56 CD ARG A 4 16.302 5.193 3.495 1.00 0.00 C +ATOM 57 HD2 ARG A 4 15.941 5.694 2.596 1.00 0.00 H +ATOM 58 HD3 ARG A 4 15.910 5.702 4.376 1.00 0.00 H +ATOM 59 NE ARG A 4 17.779 5.270 3.520 1.00 0.00 N +ATOM 60 HE ARG A 4 18.307 4.409 3.534 1.00 0.00 H +ATOM 61 CZ ARG A 4 18.445 6.422 3.526 1.00 0.00 C +ATOM 62 NH1 ARG A 4 17.821 7.596 3.510 1.00 0.00 N +ATOM 63 HH11 ARG A 4 16.812 7.628 3.492 1.00 0.00 H +ATOM 64 HH12 ARG A 4 18.359 8.451 3.515 1.00 0.00 H +ATOM 65 NH2 ARG A 4 19.774 6.375 3.550 1.00 0.00 N +ATOM 66 HH21 ARG A 4 20.244 5.482 3.562 1.00 0.00 H +ATOM 67 HH22 ARG A 4 20.306 7.233 3.555 1.00 0.00 H +ATOM 68 C ARG A 4 14.398 1.581 4.709 1.00 0.00 C +ATOM 69 O ARG A 4 13.647 1.063 5.533 1.00 0.00 O +ATOM 70 OXT ARG A 4 15.685 1.618 4.657 1.00 0.00 O +TER 71 ARG A 4 +END diff --git a/4AA-large/train/KPIR-traj-arrays.npz b/4AA-large/train/KPIR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6ea14b19d95e180b9b377b78fb82ff72deedb075 --- /dev/null +++ b/4AA-large/train/KPIR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5c03464d1a6e48f664a020b92b2a8835125d2e90f901ccce520bb3de7a480511 +size 137332452 diff --git a/4AA-large/train/KPIR-traj-state0.pdb b/4AA-large/train/KPIR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cda5d25a8b6e7bc5e853933c52d3826d4ccf1705 --- /dev/null +++ b/4AA-large/train/KPIR-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.483 1.290 0.821 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.652 1.441 -0.994 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 27 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 28 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 29 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 30 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 31 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 32 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 33 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 34 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 35 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 36 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 37 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 38 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 39 N ILE A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 40 H ILE A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 41 CA ILE A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 42 HA ILE A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 43 CB ILE A 3 9.809 1.064 2.587 1.00 0.00 C +ATOM 44 HB ILE A 3 8.729 0.947 2.671 1.00 0.00 H +ATOM 45 CG2 ILE A 3 10.296 0.389 1.309 1.00 0.00 C +ATOM 46 HG21 ILE A 3 11.376 0.505 1.224 1.00 0.00 H +ATOM 47 HG22 ILE A 3 10.046 -0.672 1.341 1.00 0.00 H +ATOM 48 HG23 ILE A 3 9.812 0.849 0.447 1.00 0.00 H +ATOM 49 CG1 ILE A 3 10.486 0.420 3.792 1.00 0.00 C +ATOM 50 HG12 ILE A 3 11.566 0.536 3.708 1.00 0.00 H +ATOM 51 HG13 ILE A 3 10.139 0.902 4.705 1.00 0.00 H +ATOM 52 CD1 ILE A 3 10.137 -1.064 3.837 1.00 0.00 C +ATOM 53 HD11 ILE A 3 10.484 -1.548 2.924 1.00 0.00 H +ATOM 54 HD12 ILE A 3 10.620 -1.526 4.698 1.00 0.00 H +ATOM 55 HD13 ILE A 3 9.057 -1.182 3.921 1.00 0.00 H +ATOM 56 C ILE A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 57 O ILE A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 58 N ARG A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 59 H ARG A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 60 CA ARG A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 61 HA ARG A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 62 CB ARG A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 63 HB2 ARG A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 64 HB3 ARG A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 65 CG ARG A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 66 HG2 ARG A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 67 HG3 ARG A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 68 CD ARG A 4 16.307 5.155 3.562 1.00 0.00 C +ATOM 69 HD2 ARG A 4 15.959 5.659 2.660 1.00 0.00 H +ATOM 70 HD3 ARG A 4 15.910 5.666 4.439 1.00 0.00 H +ATOM 71 NE ARG A 4 17.785 5.223 3.603 1.00 0.00 N +ATOM 72 HE ARG A 4 18.307 4.359 3.621 1.00 0.00 H +ATOM 73 CZ ARG A 4 18.457 6.371 3.617 1.00 0.00 C +ATOM 74 NH1 ARG A 4 17.841 7.549 3.595 1.00 0.00 N +ATOM 75 HH11 ARG A 4 16.832 7.587 3.566 1.00 0.00 H +ATOM 76 HH12 ARG A 4 18.384 8.401 3.606 1.00 0.00 H +ATOM 77 NH2 ARG A 4 19.785 6.316 3.654 1.00 0.00 N +ATOM 78 HH21 ARG A 4 20.251 5.420 3.671 1.00 0.00 H +ATOM 79 HH22 ARG A 4 20.323 7.171 3.666 1.00 0.00 H +ATOM 80 C ARG A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 81 O ARG A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 82 OXT ARG A 4 15.657 1.591 4.724 1.00 0.00 O +TER 83 ARG A 4 +END diff --git a/4AA-large/train/KPKD-traj-arrays.npz b/4AA-large/train/KPKD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c8d1fb1c5a72b76d9158b54bffab08cd0bc18706 --- /dev/null +++ b/4AA-large/train/KPKD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9fb047aeb54d99255c4e56602d2f49cf91e44daa5ce4f3e6a07b338ff3886992 +size 122435005 diff --git a/4AA-large/train/KPKD-traj-state0.pdb b/4AA-large/train/KPKD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..896ad9606c3b63c5d51e5bdf5f45a37df9028837 --- /dev/null +++ b/4AA-large/train/KPKD-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.653 1.438 -0.994 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.483 1.297 0.823 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 27 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 28 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 29 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 30 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 31 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 32 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 33 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 34 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 35 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 36 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 37 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 38 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 39 N LYS A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 40 H LYS A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 41 CA LYS A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 42 HA LYS A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 43 CB LYS A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 44 HB2 LYS A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 45 HB3 LYS A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 46 CG LYS A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 47 HG2 LYS A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 48 HG3 LYS A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 49 CD LYS A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 50 HD2 LYS A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 51 HD3 LYS A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 52 CE LYS A 3 10.896 -1.640 5.134 1.00 0.00 C +ATOM 53 HE2 LYS A 3 11.974 -1.508 5.041 1.00 0.00 H +ATOM 54 HE3 LYS A 3 10.546 -1.142 6.039 1.00 0.00 H +ATOM 55 NZ LYS A 3 10.583 -3.074 5.212 1.00 0.00 N +ATOM 56 HZ1 LYS A 3 10.907 -3.535 4.375 1.00 0.00 H +ATOM 57 HZ2 LYS A 3 11.042 -3.475 6.017 1.00 0.00 H +ATOM 58 HZ3 LYS A 3 9.584 -3.196 5.299 1.00 0.00 H +ATOM 59 C LYS A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 60 O LYS A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 61 N ASP A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 62 H ASP A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 63 CA ASP A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 64 HA ASP A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 65 CB ASP A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 66 HB2 ASP A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 67 HB3 ASP A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 68 CG ASP A 4 15.829 3.708 3.555 1.00 0.00 C +ATOM 69 OD1 ASP A 4 16.436 3.714 2.451 1.00 0.00 O +ATOM 70 OD2 ASP A 4 16.373 3.724 4.691 1.00 0.00 O +ATOM 71 C ASP A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 72 O ASP A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 73 OXT ASP A 4 15.657 1.568 4.719 1.00 0.00 O +TER 74 ASP A 4 +END diff --git a/4AA-large/train/KQLK-traj-arrays.npz b/4AA-large/train/KQLK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1af31b0157b3cf1d5b18daa529d6b140d852a63a --- /dev/null +++ b/4AA-large/train/KQLK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3c2be7d943a97f50dc939716c946002734b71e0bdcbcd8b7253d8c086827bff5 +size 139068185 diff --git a/4AA-large/train/KQLK-traj-state0.pdb b/4AA-large/train/KQLK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..31945aadc3a9d2b3ea30bb5843e2a10e61589229 --- /dev/null +++ b/4AA-large/train/KQLK-traj-state0.pdb @@ -0,0 +1,86 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.642 1.440 -0.987 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.494 1.297 0.834 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 36 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 37 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 38 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 39 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 40 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 52 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 53 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 54 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 55 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 56 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 57 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 58 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 59 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 69 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 70 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 71 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 72 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 73 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 74 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 75 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 76 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 77 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 78 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 79 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 80 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 81 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 82 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 83 OXT LYS A 4 15.665 9.055 0.054 1.00 0.00 O +TER 84 LYS A 4 +END diff --git a/4AA-large/train/KQRT-traj-arrays.npz b/4AA-large/train/KQRT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..81bf454cb5af7e923c6960aac5b1f7e7a2c4f326 --- /dev/null +++ b/4AA-large/train/KQRT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:06ddf9f3d8fd222e385baccc21d4a4f587ed03f70f561e5330a58e3e308c8149 +size 133957466 diff --git a/4AA-large/train/KQRT-traj-state0.pdb b/4AA-large/train/KQRT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ff126b8dda309e2a0b5f8cebf40bfbf7060ae85d --- /dev/null +++ b/4AA-large/train/KQRT-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.491 1.306 0.834 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.650 1.438 -0.992 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 36 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 37 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 38 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 39 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 40 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 56 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 57 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 58 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 59 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 60 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 61 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 62 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 63 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 64 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 65 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 66 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 67 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 68 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 69 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 70 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 71 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 72 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 73 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 74 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 75 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 76 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 77 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 78 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT THR A 4 15.668 9.041 0.015 1.00 0.00 O +TER 81 THR A 4 +END diff --git a/4AA-large/train/KQWE-traj-arrays.npz b/4AA-large/train/KQWE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..26c950c9e896f47469ef52fb3f1ea7f8f6c7a1b3 --- /dev/null +++ b/4AA-large/train/KQWE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:de809710b74961ea31662be158d5908b8986e7c096a9abf36475aac73ef4273b +size 135654120 diff --git a/4AA-large/train/KQWE-traj-state0.pdb b/4AA-large/train/KQWE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..89f517d6e808fe394290413dd5e1f7f5c852e6f3 --- /dev/null +++ b/4AA-large/train/KQWE-traj-state0.pdb @@ -0,0 +1,84 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.652 1.454 -0.995 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.489 1.299 0.829 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 36 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 37 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 38 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 39 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 40 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 50 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 51 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 52 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 53 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 54 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 55 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 56 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 57 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 58 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 59 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 60 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 61 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 62 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 63 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 64 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 65 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 66 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 67 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 68 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 69 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 70 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 71 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 72 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 73 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 74 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 75 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 76 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 77 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 78 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 79 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 80 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 81 OXT GLU A 4 15.667 9.050 0.066 1.00 0.00 O +TER 82 GLU A 4 +END diff --git a/4AA-large/train/KRLS-traj-arrays.npz b/4AA-large/train/KRLS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2b4d3a16e095ddbeaadef048b665b58ccf645add --- /dev/null +++ b/4AA-large/train/KRLS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cea20d02d4b2bdbc11bb4346dae1071f16a320cc796e23724b9e99e2a9e423aa +size 132447190 diff --git a/4AA-large/train/KRLS-traj-state0.pdb b/4AA-large/train/KRLS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..73db200d97f159ce0d5fe41e843aa739a520f3b3 --- /dev/null +++ b/4AA-large/train/KRLS-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.647 1.441 -0.990 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.494 1.292 0.833 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 39 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 40 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 41 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 42 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 43 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 44 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 45 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 46 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 47 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 51 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 52 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 53 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 54 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 55 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 56 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 57 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 58 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 59 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 60 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 61 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 62 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 63 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 64 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 65 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 66 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 67 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 68 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 69 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 70 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 71 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 72 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 73 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 74 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 75 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 76 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 77 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT SER A 4 15.666 9.052 0.042 1.00 0.00 O +TER 80 SER A 4 +END diff --git a/4AA-large/train/KRPS-traj-arrays.npz b/4AA-large/train/KRPS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..40ce386a7c166a6893ad45b49090fc62fb80f5c4 --- /dev/null +++ b/4AA-large/train/KRPS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bb4438d5b0ee31707ba3377d79c76ea53600738171cd2e7a8ff057f5a002ac36 +size 124181640 diff --git a/4AA-large/train/KRPS-traj-state0.pdb b/4AA-large/train/KRPS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..92e27d7e84ef022850a7996f247ab3c064f15c4f --- /dev/null +++ b/4AA-large/train/KRPS-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.490 1.296 0.830 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.644 1.443 -0.988 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 39 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 40 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 41 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 42 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 43 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 44 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 45 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 46 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 47 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 51 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 52 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 53 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 54 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 55 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 56 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 57 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 58 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 59 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 60 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 61 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 62 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 63 N SER A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 64 H SER A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 65 CA SER A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 66 HA SER A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 67 CB SER A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 68 HB2 SER A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 69 HB3 SER A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 70 OG SER A 4 8.428 10.720 -3.762 1.00 0.00 O +ATOM 71 HG SER A 4 7.498 10.953 -3.813 1.00 0.00 H +ATOM 72 C SER A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 73 O SER A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 74 OXT SER A 4 10.698 11.503 -3.521 1.00 0.00 O +TER 75 SER A 4 +END diff --git a/4AA-large/train/KRRL-traj-arrays.npz b/4AA-large/train/KRRL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1ed1c3ae243282ad47ff8dfd4edec2f9dabc1027 --- /dev/null +++ b/4AA-large/train/KRRL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:01af795c6480f82cf912a9685c42a219d09271951c7a66d1b87fe35135057965 +size 153989852 diff --git a/4AA-large/train/KRRL-traj-state0.pdb b/4AA-large/train/KRRL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..123d004a504ebbf5bcecbf890ee2c4634499cf9d --- /dev/null +++ b/4AA-large/train/KRRL-traj-state0.pdb @@ -0,0 +1,95 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.498 1.291 0.836 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.646 1.446 -0.990 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 39 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 40 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 41 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 42 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 43 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 44 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 45 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 46 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 47 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 51 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 52 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 53 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 54 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 55 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 56 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 57 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 58 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 59 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 60 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 61 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 62 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 63 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 64 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 65 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 66 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 67 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 68 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 69 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 70 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 71 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 72 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 73 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 74 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 75 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 76 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 77 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 78 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 79 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 80 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 81 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 82 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 83 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 84 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 85 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 86 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 87 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 88 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 89 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 90 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 91 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 92 OXT LEU A 4 15.667 9.062 0.034 1.00 0.00 O +TER 93 LEU A 4 +END diff --git a/4AA-large/train/KRTA-traj-arrays.npz b/4AA-large/train/KRTA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..004f6c98dbdc1cce1cbe2346660a9ec855cd945f --- /dev/null +++ b/4AA-large/train/KRTA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14a492ad526d346d2c7fc973c49d6da92a1ddbe40a4975facf72f3c5babb7561 +size 122480553 diff --git a/4AA-large/train/KRTA-traj-state0.pdb b/4AA-large/train/KRTA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c81d7773691dac26c7d7bd7bcc5e3d15d54e60dd --- /dev/null +++ b/4AA-large/train/KRTA-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.642 1.451 -0.988 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.494 1.298 0.834 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 39 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 40 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 41 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 42 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 43 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 44 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 45 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 46 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 47 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 51 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 52 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 53 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 54 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 55 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 56 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 57 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 58 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 59 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 60 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 61 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 69 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 70 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 71 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT ALA A 4 15.666 9.032 0.020 1.00 0.00 O +TER 74 ALA A 4 +END diff --git a/4AA-large/train/KSCR-traj-arrays.npz b/4AA-large/train/KSCR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0ce841024ec54dcce8f0a7a17273a11c8b43baf2 --- /dev/null +++ b/4AA-large/train/KSCR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:53bda28764152d530c59cff5b1c6fab7245f2bce29679f3ae7ad7699c8e012d2 +size 119065242 diff --git a/4AA-large/train/KSCR-traj-state0.pdb b/4AA-large/train/KSCR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1f3db3f75cb74fd32447a49834ee16a02415d75d --- /dev/null +++ b/4AA-large/train/KSCR-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.491 1.293 0.829 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.649 1.445 -0.992 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 33 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 34 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 44 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 45 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 57 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 58 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 59 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 60 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 61 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 62 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 63 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 64 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 65 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 66 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 67 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 68 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 69 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT ARG A 4 15.665 9.051 0.057 1.00 0.00 O +TER 72 ARG A 4 +END diff --git a/4AA-large/train/KSFS-traj-arrays.npz b/4AA-large/train/KSFS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0db4a9b824e80cf66b5d5460a22d5b240c54b786 --- /dev/null +++ b/4AA-large/train/KSFS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1edb3d2988cd81367b1c05c6f3909236faa1881a8b9409ef1305ac12fd58feb9 +size 112289817 diff --git a/4AA-large/train/KSFS-traj-state0.pdb b/4AA-large/train/KSFS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e9d451aecb2a847c11daf0db4ced6a117702ac8 --- /dev/null +++ b/4AA-large/train/KSFS-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.651 1.450 -0.994 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.493 1.292 0.832 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 33 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 34 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 44 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 45 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 46 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 47 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 48 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 49 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 50 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 51 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 52 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 53 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 54 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 64 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 65 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT SER A 4 15.667 9.050 0.012 1.00 0.00 O +TER 68 SER A 4 +END diff --git a/4AA-large/train/KSGF-traj-arrays.npz b/4AA-large/train/KSGF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..52ac682bc2a42afb258f1d415fe82ecd3cd2b4c4 --- /dev/null +++ b/4AA-large/train/KSGF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e7a39deb9c11a3e1a7e69803bb5c3fc8e1042fc44b8fd7a5ca8a5735a659e9b7 +size 105721428 diff --git a/4AA-large/train/KSGF-traj-state0.pdb b/4AA-large/train/KSGF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e0a8b89d35360166c25bd613a9120ae38d3c0e0 --- /dev/null +++ b/4AA-large/train/KSGF-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.490 1.298 0.830 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.646 1.444 -0.990 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 33 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 34 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 41 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 42 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 43 N PHE A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 44 H PHE A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 45 CA PHE A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 46 HA PHE A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 47 CB PHE A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 48 HB2 PHE A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 49 HB3 PHE A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 50 CG PHE A 4 15.889 6.844 -1.321 1.00 0.00 C +ATOM 51 CD1 PHE A 4 16.497 6.208 -2.410 1.00 0.00 C +ATOM 52 HD1 PHE A 4 15.884 5.763 -3.193 1.00 0.00 H +ATOM 53 CE1 PHE A 4 17.893 6.144 -2.492 1.00 0.00 C +ATOM 54 HE1 PHE A 4 18.367 5.648 -3.340 1.00 0.00 H +ATOM 55 CZ PHE A 4 18.681 6.715 -1.486 1.00 0.00 C +ATOM 56 HZ PHE A 4 19.768 6.665 -1.550 1.00 0.00 H +ATOM 57 CE2 PHE A 4 18.073 7.351 -0.397 1.00 0.00 C +ATOM 58 HE2 PHE A 4 18.686 7.796 0.386 1.00 0.00 H +ATOM 59 CD2 PHE A 4 16.677 7.416 -0.315 1.00 0.00 C +ATOM 60 HD2 PHE A 4 16.203 7.911 0.533 1.00 0.00 H +ATOM 61 C PHE A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 62 O PHE A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 63 OXT PHE A 4 15.689 8.992 0.080 1.00 0.00 O +TER 64 PHE A 4 +END diff --git a/4AA-large/train/KSGS-traj-arrays.npz b/4AA-large/train/KSGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0a6b79992e1b5e6b5faaebdcdbbe574df7cabca4 --- /dev/null +++ b/4AA-large/train/KSGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:748c78b71b330b55427c480badfdb7fb1f7d10dbc64b76fc5d21f5a2a8cd80c9 +size 90723939 diff --git a/4AA-large/train/KSGS-traj-state0.pdb b/4AA-large/train/KSGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4d30cbae1bdf3b2d910c48f0f202aacb68ae92f8 --- /dev/null +++ b/4AA-large/train/KSGS-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.646 1.445 -0.990 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.489 1.302 0.831 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 33 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 34 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 41 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 42 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 43 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 44 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 45 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 46 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 47 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 48 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 49 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 50 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 51 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 52 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 53 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 54 OXT SER A 4 15.694 8.977 0.052 1.00 0.00 O +TER 55 SER A 4 +END diff --git a/4AA-large/train/KSGV-traj-arrays.npz b/4AA-large/train/KSGV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f86bf93cf19c44a47396a2ecb0591de2e70dfed6 --- /dev/null +++ b/4AA-large/train/KSGV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb1327729af350ff3f60dfb563e708d9adf510e037988ee47e2db6035ff0df16 +size 99051149 diff --git a/4AA-large/train/KSGV-traj-state0.pdb b/4AA-large/train/KSGV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4989ff76a1df99d1d2778e2909140b84ba8e063b --- /dev/null +++ b/4AA-large/train/KSGV-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.490 1.299 0.831 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.647 1.441 -0.990 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 33 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 34 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 41 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 42 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 43 N VAL A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 44 H VAL A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 45 CA VAL A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 46 HA VAL A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 47 CB VAL A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 48 HB VAL A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 49 CG1 VAL A 4 13.904 7.632 -2.490 1.00 0.00 C +ATOM 50 HG11 VAL A 4 14.265 8.660 -2.481 1.00 0.00 H +ATOM 51 HG12 VAL A 4 14.290 7.119 -3.371 1.00 0.00 H +ATOM 52 HG13 VAL A 4 12.814 7.630 -2.517 1.00 0.00 H +ATOM 53 CG2 VAL A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 54 HG21 VAL A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 55 HG22 VAL A 4 16.294 6.404 -2.075 1.00 0.00 H +ATOM 56 HG23 VAL A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 57 C VAL A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 58 O VAL A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 59 OXT VAL A 4 15.694 8.980 0.064 1.00 0.00 O +TER 60 VAL A 4 +END diff --git a/4AA-large/train/KSKM-traj-arrays.npz b/4AA-large/train/KSKM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3954cdaeb9a0f4a9639f54bbf40d4b009ee98409 --- /dev/null +++ b/4AA-large/train/KSKM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:88a5b1affe8e68f220aa2b74f5db0e358e3c5b6e49ba59e593dc53159e9e91db +size 125636905 diff --git a/4AA-large/train/KSKM-traj-state0.pdb b/4AA-large/train/KSKM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..36eb99b7364271077a6e8798506f9c7d874a5cd6 --- /dev/null +++ b/4AA-large/train/KSKM-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.651 1.439 -0.993 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.490 1.310 0.833 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 33 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 34 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 50 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 51 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 52 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 53 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 54 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 55 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 56 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 66 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 67 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 68 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 69 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 70 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 71 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 72 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 73 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT MET A 4 15.666 9.050 0.038 1.00 0.00 O +TER 76 MET A 4 +END diff --git a/4AA-large/train/KSTC-traj-arrays.npz b/4AA-large/train/KSTC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a59ed520d0c2dc9a534abcaa586446d61d5e8d55 --- /dev/null +++ b/4AA-large/train/KSTC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f7c6a46d2388e47e4f9e1264ae154859ff23540af40a709a33f6534d304f7805 +size 102370934 diff --git a/4AA-large/train/KSTC-traj-state0.pdb b/4AA-large/train/KSTC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cb3608553f3a5dad6622c78d6ccabb9779320c92 --- /dev/null +++ b/4AA-large/train/KSTC-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.495 1.291 0.833 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.646 1.446 -0.990 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 33 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 34 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 42 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 43 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 44 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 45 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 46 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 47 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 48 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 58 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 59 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT CYS A 4 15.665 9.042 0.047 1.00 0.00 O +TER 62 CYS A 4 +END diff --git a/4AA-large/train/KSTK-traj-arrays.npz b/4AA-large/train/KSTK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..93fd396bef770ab25aad59cf9933ae5d312db1ca --- /dev/null +++ b/4AA-large/train/KSTK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:783f703651446ba029cb2f3d7f3bccb81d820b5b0e2e4845437d7aa1f7d81e76 +size 120727260 diff --git a/4AA-large/train/KSTK-traj-state0.pdb b/4AA-large/train/KSTK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c064271b2bba6a458807c359baa7bf3816712373 --- /dev/null +++ b/4AA-large/train/KSTK-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.649 1.443 -0.992 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.488 1.300 0.829 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 33 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 34 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 42 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 43 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 44 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 45 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 46 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 47 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 48 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 64 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 65 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 66 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 67 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 68 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 69 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 70 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT LYS A 4 15.665 9.049 0.062 1.00 0.00 O +TER 73 LYS A 4 +END diff --git a/4AA-large/train/KSVR-traj-arrays.npz b/4AA-large/train/KSVR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e2454b4ba40a2250cf258632f2065db0ed81188f --- /dev/null +++ b/4AA-large/train/KSVR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6d1b5f59e0c4d6262a57b4477742e5aa19c9efa8da26d0be219769c0840671f6 +size 127389547 diff --git a/4AA-large/train/KSVR-traj-state0.pdb b/4AA-large/train/KSVR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a9f1bf95d6069fee5c53a3b213fd27f0190fb0b1 --- /dev/null +++ b/4AA-large/train/KSVR-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.647 1.442 -0.991 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.494 1.305 0.836 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 33 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 34 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 43 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 44 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 45 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 46 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 49 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 66 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 67 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 68 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 69 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 70 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 71 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 72 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 73 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 74 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT ARG A 4 15.665 9.051 0.059 1.00 0.00 O +TER 77 ARG A 4 +END diff --git a/4AA-large/train/KSYA-traj-arrays.npz b/4AA-large/train/KSYA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2a4ccdf67f7448a856ee5eab3699d5cac554a110 --- /dev/null +++ b/4AA-large/train/KSYA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b6373d3935bc47a71c3d9670cfa48eb5fce55c6ba98dd86eabbfc274db68c557 +size 112272106 diff --git a/4AA-large/train/KSYA-traj-state0.pdb b/4AA-large/train/KSYA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6b5bbc4170dce6812a5d23de00e5e1ce967f2c78 --- /dev/null +++ b/4AA-large/train/KSYA-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.482 1.292 0.821 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.648 1.448 -0.992 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 33 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 34 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 44 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 45 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 46 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 47 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 48 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 49 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 50 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 51 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 52 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 53 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 54 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 55 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 64 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ALA A 4 15.666 9.032 -0.023 1.00 0.00 O +TER 68 ALA A 4 +END diff --git a/4AA-large/train/KTLA-traj-arrays.npz b/4AA-large/train/KTLA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cea5c854b9540dfc819240e55880d87d87f1ec18 --- /dev/null +++ b/4AA-large/train/KTLA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a3097ca66ba586e74acd44228c920dc3d66f4f9c9ab06a0e93242726dc6cbf20 +size 114017740 diff --git a/4AA-large/train/KTLA-traj-state0.pdb b/4AA-large/train/KTLA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d5172ac2578fb2400758b54023ee221929089458 --- /dev/null +++ b/4AA-large/train/KTLA-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.633 1.449 -0.981 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.496 1.298 0.837 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 31 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 32 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 33 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 34 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 35 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 36 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 37 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 49 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 50 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 51 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 52 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 55 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 56 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 65 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ALA A 4 15.665 9.037 0.012 1.00 0.00 O +TER 69 ALA A 4 +END diff --git a/4AA-large/train/KTTY-traj-arrays.npz b/4AA-large/train/KTTY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2ebe7f49b1b214b0fa522dda6aa5f34578a89efb --- /dev/null +++ b/4AA-large/train/KTTY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8e4d7f6042bcf060da2564ce068ec976d10874c8793e23c75a317befabe977de +size 124022066 diff --git a/4AA-large/train/KTTY-traj-state0.pdb b/4AA-large/train/KTTY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..de6d491ec66740170ee3c85ae0462e21aaabdd7f --- /dev/null +++ b/4AA-large/train/KTTY-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.496 1.293 0.834 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.632 1.447 -0.981 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 31 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 32 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 33 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 34 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 35 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 36 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 37 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 45 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 46 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 47 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 48 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 49 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 50 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 51 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 61 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 62 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 63 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 64 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 65 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 66 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 67 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 68 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 69 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 70 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 71 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 72 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT TYR A 4 15.661 9.064 0.074 1.00 0.00 O +TER 75 TYR A 4 +END diff --git a/4AA-large/train/KTYK-traj-state0.pdb b/4AA-large/train/KTYK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..94f555be09161860b2389b450e0a36d7c42d0392 --- /dev/null +++ b/4AA-large/train/KTYK-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.491 1.295 0.830 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.639 1.444 -0.986 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 31 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 32 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 33 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 34 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 35 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 36 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 37 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 47 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 48 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 49 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 50 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 51 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 52 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 53 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 54 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 55 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 56 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 57 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 58 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 68 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 69 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 70 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 71 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 72 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 73 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 74 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 75 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 76 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 77 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 78 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 79 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 80 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 81 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 82 OXT LYS A 4 15.667 9.050 0.020 1.00 0.00 O +TER 83 LYS A 4 +END diff --git a/4AA-large/train/KVAE-traj-arrays.npz b/4AA-large/train/KVAE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..55ee9ec1718a4b32ed5ec16c6b2c1d1083a56dff --- /dev/null +++ b/4AA-large/train/KVAE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6e2997e15b2c6858ff0f14ff20419807298d05346bbba553a84062fea289135b +size 110716763 diff --git a/4AA-large/train/KVAE-traj-state0.pdb b/4AA-large/train/KVAE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e6c1deff6baddb9a4b97253ca66c2bf99abaf640 --- /dev/null +++ b/4AA-large/train/KVAE-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.642 1.443 -0.986 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.493 1.296 0.833 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 39 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 61 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 62 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 63 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 64 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT GLU A 4 15.665 9.050 0.067 1.00 0.00 O +TER 67 GLU A 4 +END diff --git a/4AA-large/train/KVGG-traj-arrays.npz b/4AA-large/train/KVGG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0a0bf2a4dd1d6769b06f897ced9a4d360268043f --- /dev/null +++ b/4AA-large/train/KVGG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d738e855d22444c6d3e0522eec7f6e3d0aed0d7a2c47528d283f7b38b1227553 +size 92393937 diff --git a/4AA-large/train/KVGG-traj-state0.pdb b/4AA-large/train/KVGG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..33a37cc5138fb54bb70d61a32b8538c278a72c39 --- /dev/null +++ b/4AA-large/train/KVGG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.480 1.303 0.821 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.651 1.443 -0.994 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 39 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 46 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 47 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.200 7.114 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.675 8.971 0.000 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-large/train/KVIH-traj-arrays.npz b/4AA-large/train/KVIH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8d2507a601a056f923ffbd5c793579f120c98145 --- /dev/null +++ b/4AA-large/train/KVIH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:60e05748d4f32f3e520f45b30938842af4291f66b1c94c1968f5940df16d6cba +size 128989895 diff --git a/4AA-large/train/KVIH-traj-state0.pdb b/4AA-large/train/KVIH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..78425945b05a09ac520872f1a41a176ff1c860c0 --- /dev/null +++ b/4AA-large/train/KVIH-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.643 1.438 -0.987 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.492 1.301 0.833 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 39 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 46 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 47 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 48 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 49 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 50 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 51 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 52 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 53 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 54 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 55 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 56 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 57 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 58 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 68 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 69 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 70 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 71 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 72 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 73 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 74 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 75 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT HIS A 4 15.662 9.061 0.075 1.00 0.00 O +TER 78 HIS A 4 +END diff --git a/4AA-large/train/KVLD-traj-arrays.npz b/4AA-large/train/KVLD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f937561dacac8d0dadde77758b32661ded609c50 --- /dev/null +++ b/4AA-large/train/KVLD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:105bdf4836bbf96ef8c4670e339e18c51b03a8238f1703649162b161da195297 +size 120658204 diff --git a/4AA-large/train/KVLD-traj-state0.pdb b/4AA-large/train/KVLD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7de4ff4f9f342da01e1ca79d18def7788b6a2ba1 --- /dev/null +++ b/4AA-large/train/KVLD-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.642 1.441 -0.988 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.488 1.303 0.829 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 39 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 68 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 69 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 70 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ASP A 4 15.663 9.062 0.089 1.00 0.00 O +TER 73 ASP A 4 +END diff --git a/4AA-large/train/KVLE-traj-arrays.npz b/4AA-large/train/KVLE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..215b406f0377b3f1ac670fb3a8299582fb6eeb94 --- /dev/null +++ b/4AA-large/train/KVLE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d559f5c4cf6eadd765f7cf92cad2f7910c32a5411c2ccbff5690ffebd85771b3 +size 125669632 diff --git a/4AA-large/train/KVLE-traj-state0.pdb b/4AA-large/train/KVLE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..24bcd550f1176d061d08f33b282f29e6ebfc9684 --- /dev/null +++ b/4AA-large/train/KVLE-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.643 1.442 -0.988 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.491 1.303 0.832 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 39 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 68 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 69 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 70 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 71 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 72 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 73 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT GLU A 4 15.665 9.055 0.058 1.00 0.00 O +TER 76 GLU A 4 +END diff --git a/4AA-large/train/KVLT-traj-arrays.npz b/4AA-large/train/KVLT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d8eced7af6618efe67253738897270afb913fe72 --- /dev/null +++ b/4AA-large/train/KVLT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:29728405c131746fd116cb947066e88ef6bc059262c08627c3d42184d098c1b2 +size 123992368 diff --git a/4AA-large/train/KVLT-traj-state0.pdb b/4AA-large/train/KVLT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c5ae3908369c25598133425b31b6d1ac889cde0b --- /dev/null +++ b/4AA-large/train/KVLT-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.492 1.294 0.831 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.647 1.453 -0.992 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 39 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 66 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 67 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 68 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 69 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 70 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 71 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 72 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT THR A 4 15.667 9.044 0.029 1.00 0.00 O +TER 75 THR A 4 +END diff --git a/4AA-large/train/KYGT-traj-arrays.npz b/4AA-large/train/KYGT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..14190d000ebb19be65a77a31c93abedca0cf4731 --- /dev/null +++ b/4AA-large/train/KYGT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bb349dbbca1b8dba8bea0f0f08efc299959146cfd6ad45eb3ae571cdbcb8dd59 +size 112466377 diff --git a/4AA-large/train/KYGT-traj-state0.pdb b/4AA-large/train/KYGT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c438805d09ab772d230532d7335a82a6cfe9af23 --- /dev/null +++ b/4AA-large/train/KYGT-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.493 1.315 0.838 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.633 1.431 -0.979 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 33 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 34 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 35 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 36 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 37 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 38 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 39 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 40 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 41 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 42 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 43 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 44 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 51 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 52 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 53 N THR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 54 H THR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 55 CA THR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 56 HA THR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 57 CB THR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 58 HB THR A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 59 CG2 THR A 4 13.878 5.475 -1.244 1.00 0.00 C +ATOM 60 HG21 THR A 4 12.788 5.473 -1.271 1.00 0.00 H +ATOM 61 HG22 THR A 4 14.264 4.962 -2.125 1.00 0.00 H +ATOM 62 HG23 THR A 4 14.220 4.962 -0.346 1.00 0.00 H +ATOM 63 OG1 THR A 4 13.934 7.587 -2.411 1.00 0.00 O +ATOM 64 HG1 THR A 4 14.274 7.135 -3.187 1.00 0.00 H +ATOM 65 C THR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 66 O THR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 67 OXT THR A 4 15.695 8.972 0.039 1.00 0.00 O +TER 68 THR A 4 +END diff --git a/4AA-large/train/KYKE-traj-arrays.npz b/4AA-large/train/KYKE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a9903a44f5f85bb3522d04270b20af7bfe2e28ea --- /dev/null +++ b/4AA-large/train/KYKE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6dc2350654bf77e409c9e0eb0f239e8c718adf3f835aa2bce35071db487b7966 +size 139044218 diff --git a/4AA-large/train/KYKE-traj-state0.pdb b/4AA-large/train/KYKE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8c4650c561f34b0d79ef62dc089e2e644a2c613b --- /dev/null +++ b/4AA-large/train/KYKE-traj-state0.pdb @@ -0,0 +1,86 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.669 1.435 -1.005 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.474 1.300 0.814 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 33 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 34 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 35 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 36 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 37 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 38 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 39 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 40 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 41 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 42 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 43 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 44 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 54 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 55 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 56 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 57 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 59 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 60 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 61 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 62 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 63 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 64 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 65 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 66 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 67 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 68 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 69 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 70 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 71 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 72 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 73 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 74 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 75 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 76 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 77 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 78 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 79 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 80 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 81 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 82 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 83 OXT GLU A 4 15.666 9.054 0.046 1.00 0.00 O +TER 84 GLU A 4 +END diff --git a/4AA-large/train/KYSF-traj-arrays.npz b/4AA-large/train/KYSF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d18e3e59bf713a7e8ecce0a8ff7d7aa8d71af851 --- /dev/null +++ b/4AA-large/train/KYSF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bf0af0f6f4a7f855bb0147a0dc06f2a3b7d0d6746bd5b1f8ba7dcaf457b64078 +size 129090860 diff --git a/4AA-large/train/KYSF-traj-state0.pdb b/4AA-large/train/KYSF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8fdea01615a867d9c24a0c7bf60a6b64ac0c75f --- /dev/null +++ b/4AA-large/train/KYSF-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.648 1.443 -0.991 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.489 1.300 0.830 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 33 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 34 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 35 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 36 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 37 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 38 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 39 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 40 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 41 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 42 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 43 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 44 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 54 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 55 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 65 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 66 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 67 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 68 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 69 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 70 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 71 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 72 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 73 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 74 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 75 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT PHE A 4 15.661 9.064 0.075 1.00 0.00 O +TER 78 PHE A 4 +END diff --git a/4AA-large/train/KYSI-traj-arrays.npz b/4AA-large/train/KYSI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4e951f22ea31f9324ec6b2d3302aa03b78153551 --- /dev/null +++ b/4AA-large/train/KYSI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0d9c1491a9012c62e6701c3d5fa53fb880ca1b3a39e162110198712d27017e93 +size 127429473 diff --git a/4AA-large/train/KYSI-traj-state0.pdb b/4AA-large/train/KYSI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f5a88966510b0d630b34e8bfb8d7dfb29bd2b1b9 --- /dev/null +++ b/4AA-large/train/KYSI-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.648 1.444 -0.992 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.489 1.301 0.830 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 33 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 34 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 35 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 36 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 37 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 38 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 39 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 40 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 41 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 42 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 43 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 44 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 54 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 55 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 62 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 63 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 64 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 65 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 66 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 67 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 68 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 69 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 70 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 71 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 72 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 73 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 74 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT ILE A 4 15.666 9.053 0.066 1.00 0.00 O +TER 77 ILE A 4 +END diff --git a/4AA-large/train/LADC-traj-arrays.npz b/4AA-large/train/LADC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..12ab61b0cdf3fbdb9b4dd06faa07f1def40cd0f8 --- /dev/null +++ b/4AA-large/train/LADC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0ffc932293c8170892fec55fc6c2edf757dd6e02443ed217c490d7d59418ce2f +size 92383543 diff --git a/4AA-large/train/LADC-traj-state0.pdb b/4AA-large/train/LADC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8250ba193f522f7fa642648e06ea58a4eeb7ec2c --- /dev/null +++ b/4AA-large/train/LADC-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.480 1.299 0.820 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.658 1.429 -0.996 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 40 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 41 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 42 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 52 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 53 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT CYS A 4 15.666 9.048 0.030 1.00 0.00 O +TER 56 CYS A 4 +END diff --git a/4AA-large/train/LAEN-traj-arrays.npz b/4AA-large/train/LAEN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bdbd5d05069ad231b96e92547412e926fe593308 --- /dev/null +++ b/4AA-large/train/LAEN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3d2b7ff74850f9459bc3c86f8b1169408287e1fc1e765ec9e0954bae1de6c774 +size 102341995 diff --git a/4AA-large/train/LAEN-traj-state0.pdb b/4AA-large/train/LAEN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d49d6447b64123618a542d2afdb5c0628620e6fd --- /dev/null +++ b/4AA-large/train/LAEN-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.493 1.297 0.833 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.647 1.434 -0.990 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 40 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 41 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 42 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 43 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 44 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 45 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 55 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 56 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 57 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 58 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 59 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ASN A 4 15.664 9.065 0.056 1.00 0.00 O +TER 62 ASN A 4 +END diff --git a/4AA-large/train/LAGE-traj-arrays.npz b/4AA-large/train/LAGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..268cca3fcb13469079253d48492ad94a8537ad86 --- /dev/null +++ b/4AA-large/train/LAGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2b04e0754619e4fc49d9d29e3c27c19b8bc2f7841798cb553a7710d3f34e5680 +size 90765880 diff --git a/4AA-large/train/LAGE-traj-state0.pdb b/4AA-large/train/LAGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5112072b0fb5c3bb03854cd8da7490eb65cf199c --- /dev/null +++ b/4AA-large/train/LAGE-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.653 1.429 -0.993 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.493 1.302 0.834 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 37 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 38 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 39 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 40 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 41 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 42 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 43 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 44 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 45 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 46 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 47 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 48 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 49 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 50 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 51 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 52 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 53 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 54 OXT GLU A 4 15.693 8.981 0.068 1.00 0.00 O +TER 55 GLU A 4 +END diff --git a/4AA-large/train/LAPD-traj-arrays.npz b/4AA-large/train/LAPD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b4b077a931ee386584e8f78f71544329caa48e46 --- /dev/null +++ b/4AA-large/train/LAPD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0f3e1d1ebfcf36d9a782b28541a601bfc335a3d9279434287fc9766156d8db6d +size 97452498 diff --git a/4AA-large/train/LAPD-traj-state0.pdb b/4AA-large/train/LAPD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fab2c0b5fe7c42460c7ffce5975ca444a5088ee2 --- /dev/null +++ b/4AA-large/train/LAPD-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-15 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.502 1.295 0.841 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.641 1.434 -0.985 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 34 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 35 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 36 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 37 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 38 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 39 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 40 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 41 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 42 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 43 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 44 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 45 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 46 N ASP A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 47 H ASP A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 48 CA ASP A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 49 HA ASP A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 50 CB ASP A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 51 HB2 ASP A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 52 HB3 ASP A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 53 CG ASP A 4 8.413 10.776 -3.839 1.00 0.00 C +ATOM 54 OD1 ASP A 4 8.131 10.205 -4.926 1.00 0.00 O +ATOM 55 OD2 ASP A 4 8.518 12.020 -3.670 1.00 0.00 O +ATOM 56 C ASP A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 57 O ASP A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 58 OXT ASP A 4 10.740 11.487 -3.539 1.00 0.00 O +TER 59 ASP A 4 +END diff --git a/4AA-large/train/LARD-traj-arrays.npz b/4AA-large/train/LARD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..efd10dbbbc521c255f1fbfffc4cb565f327823f4 --- /dev/null +++ b/4AA-large/train/LARD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cdfae68fe9b8e39192b0d469d7289ba2609c34a950056f0ee238252142fe19c1 +size 113936978 diff --git a/4AA-large/train/LARD-traj-state0.pdb b/4AA-large/train/LARD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4957f09ad9b571850cb7e159742888d3f47613af --- /dev/null +++ b/4AA-large/train/LARD-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.299 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.644 1.432 -0.987 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 43 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 46 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 47 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 48 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 49 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 50 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 51 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 52 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 53 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 54 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 64 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 65 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 66 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ASP A 4 15.664 9.059 0.074 1.00 0.00 O +TER 69 ASP A 4 +END diff --git a/4AA-large/train/LCAA-traj-arrays.npz b/4AA-large/train/LCAA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3997d0c6d656d5d5a0fd2c8a4487fb24568c2126 --- /dev/null +++ b/4AA-large/train/LCAA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d8e672e4a64e3c8101da2ea02fc5905d44dfb41b3307edf95f066761f98b08ed +size 89122573 diff --git a/4AA-large/train/LCAA-traj-state0.pdb b/4AA-large/train/LCAA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..726b86d41396456591513b9d092049eac508435e --- /dev/null +++ b/4AA-large/train/LCAA-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.634 1.431 -0.981 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.500 1.299 0.841 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 30 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 31 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 40 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 50 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 52 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 53 OXT ALA A 4 15.666 9.031 0.021 1.00 0.00 O +TER 54 ALA A 4 +END diff --git a/4AA-large/train/LCEV-traj-arrays.npz b/4AA-large/train/LCEV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..82a8fe6352e2e6195c981de9565d4fc13ce0a97e --- /dev/null +++ b/4AA-large/train/LCEV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:52f83882479716f47bb074f374554379b7bb4e4a971a160af8bff8b17f17ba78 +size 107357919 diff --git a/4AA-large/train/LCEV-traj-state0.pdb b/4AA-large/train/LCEV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ce9b38cca9f8ef3c394d380c1ac6c4f325c81c7d --- /dev/null +++ b/4AA-large/train/LCEV-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.299 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.646 1.433 -0.989 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 30 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 31 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 42 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 43 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 44 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 45 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 46 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 55 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 56 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 57 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 58 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 61 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT VAL A 4 15.667 9.052 0.049 1.00 0.00 O +TER 65 VAL A 4 +END diff --git a/4AA-large/train/LCGN-traj-arrays.npz b/4AA-large/train/LCGN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..654eae482d26f1cbed53adbd0f5c34d566396a07 --- /dev/null +++ b/4AA-large/train/LCGN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f35a734e50725ca3545ef8e49cebf33b7165fb33aea65d1c8d7cef73e977cd2a +size 90811323 diff --git a/4AA-large/train/LCGN-traj-state0.pdb b/4AA-large/train/LCGN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..39ce57f95d7ebbcd09c718513397af9966ddb63d --- /dev/null +++ b/4AA-large/train/LCGN-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.645 1.439 -0.989 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.495 1.294 0.834 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 30 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 31 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 38 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 39 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 40 N ASN A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 41 H ASN A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 42 CA ASN A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 43 HA ASN A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 44 CB ASN A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 45 HB2 ASN A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 46 HB3 ASN A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 47 CG ASN A 4 15.905 6.896 -1.232 1.00 0.00 C +ATOM 48 OD1 ASN A 4 16.535 7.417 -0.315 1.00 0.00 O +ATOM 49 ND2 ASN A 4 16.495 6.292 -2.266 1.00 0.00 N +ATOM 50 HD21 ASN A 4 17.503 6.251 -2.315 1.00 0.00 H +ATOM 51 HD22 ASN A 4 15.931 5.878 -2.994 1.00 0.00 H +ATOM 52 C ASN A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 53 O ASN A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 54 OXT ASN A 4 15.692 8.994 0.071 1.00 0.00 O +TER 55 ASN A 4 +END diff --git a/4AA-large/train/LCLF-traj-arrays.npz b/4AA-large/train/LCLF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a39fa918713272936eac6b53ea79f1c0c314f7cb --- /dev/null +++ b/4AA-large/train/LCLF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9d60d52d12b89a346ef1232d4530dcaaf065dec711be997bc181d4990b8a351a +size 120700173 diff --git a/4AA-large/train/LCLF-traj-state0.pdb b/4AA-large/train/LCLF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5186f841f7c92a5e3ca9b4518144480c48947642 --- /dev/null +++ b/4AA-large/train/LCLF-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.496 1.308 0.839 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.646 1.420 -0.988 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 30 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 31 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 43 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 44 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 45 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 46 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 48 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 49 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 60 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 61 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 62 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 63 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 64 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 65 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 66 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 67 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 68 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 69 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 70 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT PHE A 4 15.661 9.067 0.070 1.00 0.00 O +TER 73 PHE A 4 +END diff --git a/4AA-large/train/LCLT-traj-arrays.npz b/4AA-large/train/LCLT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e437229fc28aed303b7c8345467bf84aff32b598 --- /dev/null +++ b/4AA-large/train/LCLT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:acf516ce20fade999d3c6dda511dce6e9ee7e8cff70e4aa4c234b64262808ee8 +size 110726846 diff --git a/4AA-large/train/LCLT-traj-state0.pdb b/4AA-large/train/LCLT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..21b634b052c301f0709bbde7abfdd32e66ffb401 --- /dev/null +++ b/4AA-large/train/LCLT-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.649 1.435 -0.991 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.497 1.297 0.837 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 30 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 31 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 43 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 44 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 45 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 46 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 48 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 49 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 58 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 59 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 60 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 61 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 62 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 63 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 64 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT THR A 4 15.667 9.044 0.029 1.00 0.00 O +TER 67 THR A 4 +END diff --git a/4AA-large/train/LCNG-traj-arrays.npz b/4AA-large/train/LCNG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..400ab7dc35450568c9b7501bd4c939bf2fd3a0f4 --- /dev/null +++ b/4AA-large/train/LCNG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:70a7db3c47eac63835309c8aacbb614f70335dc1aed18efe005f9fc036cdc7d8 +size 90754713 diff --git a/4AA-large/train/LCNG-traj-state0.pdb b/4AA-large/train/LCNG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f440ac28fae5ce1151a6c8d7b93f3a409f794f80 --- /dev/null +++ b/4AA-large/train/LCNG-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.481 1.306 0.823 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.654 1.433 -0.994 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 30 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 31 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 41 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 42 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 43 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 44 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 45 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 52 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 53 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 54 OXT GLY A 4 15.647 9.046 -0.015 1.00 0.00 O +TER 55 GLY A 4 +END diff --git a/4AA-large/train/LCSF-traj-arrays.npz b/4AA-large/train/LCSF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a39df568698d49d81eebaae6e0c05ead4a9ff5f7 --- /dev/null +++ b/4AA-large/train/LCSF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cbf89518706d362017bf10c46046faf1301763d7ccc28220e49b257bf25e5556 +size 107421729 diff --git a/4AA-large/train/LCSF-traj-state0.pdb b/4AA-large/train/LCSF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ab01150cd065acda0577a92259603e51ff80f9da --- /dev/null +++ b/4AA-large/train/LCSF-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.490 1.301 0.831 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.645 1.434 -0.988 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 30 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 31 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 41 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 42 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 52 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 53 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 54 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 55 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 56 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 57 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 58 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 59 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 60 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 61 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 62 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT PHE A 4 15.661 9.063 0.075 1.00 0.00 O +TER 65 PHE A 4 +END diff --git a/4AA-large/train/LDFH-traj-arrays.npz b/4AA-large/train/LDFH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5793328f8f41c7a407689bc625125d50fe18b96b --- /dev/null +++ b/4AA-large/train/LDFH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7407f0a491b568dfed653256b367d31f5766bc40ef524084323bd5d2fb6cf75d +size 119000092 diff --git a/4AA-large/train/LDFH-traj-state0.pdb b/4AA-large/train/LDFH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7fdc433a9665e9774f0be8d430dc490b7327bc7a --- /dev/null +++ b/4AA-large/train/LDFH-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.296 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.643 1.432 -0.987 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 30 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 31 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 32 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 42 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 43 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 44 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 45 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 46 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 47 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 48 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 49 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 50 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 51 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 52 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 62 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 63 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 64 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 65 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 66 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 67 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 68 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 69 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT HIS A 4 15.663 9.063 0.044 1.00 0.00 O +TER 72 HIS A 4 +END diff --git a/4AA-large/train/LDGK-traj-arrays.npz b/4AA-large/train/LDGK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a2f026b4bfc617805733464a3a4a67a873b0c48f --- /dev/null +++ b/4AA-large/train/LDGK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8ebad48f04c595caa72b9df64f5119b55b7b56c395c647434bcbd3185600026c +size 105825071 diff --git a/4AA-large/train/LDGK-traj-state0.pdb b/4AA-large/train/LDGK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5851fa8ea9c3da5f169fd18771bfef5122c3ed2a --- /dev/null +++ b/4AA-large/train/LDGK-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.306 0.837 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.641 1.439 -0.986 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 30 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 31 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 32 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 39 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 40 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 41 N LYS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 42 H LYS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 43 CA LYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 44 HA LYS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 45 CB LYS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 46 HB2 LYS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 47 HB3 LYS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 48 CG LYS A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 49 HG2 LYS A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 50 HG3 LYS A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 51 CD LYS A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 52 HD2 LYS A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 53 HD3 LYS A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 54 CE LYS A 4 17.972 6.202 -2.389 1.00 0.00 C +ATOM 55 HE2 LYS A 4 18.334 7.231 -2.380 1.00 0.00 H +ATOM 56 HE3 LYS A 4 18.315 5.689 -1.491 1.00 0.00 H +ATOM 57 NZ LYS A 4 18.493 5.510 -3.577 1.00 0.00 N +ATOM 58 HZ1 LYS A 4 18.176 5.986 -4.410 1.00 0.00 H +ATOM 59 HZ2 LYS A 4 19.503 5.512 -3.552 1.00 0.00 H +ATOM 60 HZ3 LYS A 4 18.159 4.557 -3.585 1.00 0.00 H +ATOM 61 C LYS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 62 O LYS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 63 OXT LYS A 4 15.693 8.980 0.064 1.00 0.00 O +TER 64 LYS A 4 +END diff --git a/4AA-large/train/LDHE-traj-arrays.npz b/4AA-large/train/LDHE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3478fd14adbf0eb1283c4a978b5cf82c0c7ddf47 --- /dev/null +++ b/4AA-large/train/LDHE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4253ce4e010f3eb355a202e07657a337bb0a28f66c14f568f25dced3b623c5b5 +size 110696797 diff --git a/4AA-large/train/LDHE-traj-state0.pdb b/4AA-large/train/LDHE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a52633e5efe938e57d9d96e9dcd801120f94f7dc --- /dev/null +++ b/4AA-large/train/LDHE-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.496 1.298 0.835 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.641 1.441 -0.986 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 30 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 31 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 32 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 42 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 43 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 44 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 45 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 46 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 47 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 48 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 49 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 61 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 62 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 63 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 64 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT GLU A 4 15.667 9.056 0.031 1.00 0.00 O +TER 67 GLU A 4 +END diff --git a/4AA-large/train/LDKQ-traj-arrays.npz b/4AA-large/train/LDKQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fca94f5f28dcc41d341e2485c646669636de063f --- /dev/null +++ b/4AA-large/train/LDKQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a861d2f95ee6588153fc2887805683d9ad36741bf58130b00e55f1093f468c40 +size 122367372 diff --git a/4AA-large/train/LDKQ-traj-state0.pdb b/4AA-large/train/LDKQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c0b705a4ad9968240c8160ff66e8ea91c62d2d8 --- /dev/null +++ b/4AA-large/train/LDKQ-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.491 1.297 0.831 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.644 1.434 -0.987 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 30 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 31 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 32 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 48 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 49 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 50 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 51 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 52 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 53 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 54 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 66 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 67 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 68 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 69 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 70 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 71 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT GLN A 4 15.666 9.053 0.045 1.00 0.00 O +TER 74 GLN A 4 +END diff --git a/4AA-large/train/LDTD-traj-arrays.npz b/4AA-large/train/LDTD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b993723512daba6bccb70b8801373a9d0e886042 --- /dev/null +++ b/4AA-large/train/LDTD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9bb77c3fc61d187bcf6e754324ec7d8db739bfb26ae7704cd2a25b252eac6700 +size 100745409 diff --git a/4AA-large/train/LDTD-traj-state0.pdb b/4AA-large/train/LDTD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d96e8dd6ae18a3e2649a2b7a4f7e14a1f9f01472 --- /dev/null +++ b/4AA-large/train/LDTD-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.639 1.429 -0.984 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.491 1.297 0.831 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 30 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 31 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 32 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 40 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 41 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 42 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 43 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 44 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 45 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 46 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 56 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 57 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 58 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT ASP A 4 15.663 9.057 0.098 1.00 0.00 O +TER 61 ASP A 4 +END diff --git a/4AA-large/train/LDVE-traj-arrays.npz b/4AA-large/train/LDVE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..401f3fc5578d9877166c992cfc1bb7b45fdfb597 --- /dev/null +++ b/4AA-large/train/LDVE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9f2500dd141b644dc1d67b99a93fbaa5bcc3e9ac50e2aefad46aad031419e15b +size 109089063 diff --git a/4AA-large/train/LDVE-traj-state0.pdb b/4AA-large/train/LDVE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b5c90bf8c1dc22b3373e25aa3c9dc9dded90584a --- /dev/null +++ b/4AA-large/train/LDVE-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.645 1.432 -0.988 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.491 1.299 0.832 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 30 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 31 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 32 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 41 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 42 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 43 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 44 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 47 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 60 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 61 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 62 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 63 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT GLU A 4 15.666 9.052 0.061 1.00 0.00 O +TER 66 GLU A 4 +END diff --git a/4AA-large/train/LEKK-traj-arrays.npz b/4AA-large/train/LEKK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..593bf5a72ac465ea56d0ee79018e2802ac6c889e --- /dev/null +++ b/4AA-large/train/LEKK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e1c0bab6f9619a441ef6603b5cc4136c3aee16dbec3370d9a0284c96fa90ae09 +size 135725956 diff --git a/4AA-large/train/LEKK-traj-state0.pdb b/4AA-large/train/LEKK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..18c001b74f822b21b3268d16b959f047e19473fd --- /dev/null +++ b/4AA-large/train/LEKK-traj-state0.pdb @@ -0,0 +1,84 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.496 1.300 0.837 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.638 1.423 -0.983 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 32 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 33 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 34 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 35 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 50 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 51 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 52 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 53 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 54 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 55 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 56 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 57 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 67 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 68 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 69 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 70 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 71 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 72 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 73 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 74 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 75 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 76 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 77 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 78 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 79 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 80 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 81 OXT LYS A 4 15.666 9.052 0.042 1.00 0.00 O +TER 82 LYS A 4 +END diff --git a/4AA-large/train/LETV-traj-arrays.npz b/4AA-large/train/LETV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c1395fb0fea00c75bf9c693d029fad768df63e7c --- /dev/null +++ b/4AA-large/train/LETV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9801468e017c5d84c4768b0dec5d92bcd844b9d4e3444809d783e461800231fe +size 112441802 diff --git a/4AA-large/train/LETV-traj-state0.pdb b/4AA-large/train/LETV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dcb160a7150482fab4883c1e032e27b0128ae982 --- /dev/null +++ b/4AA-large/train/LETV-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.633 1.433 -0.980 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.492 1.300 0.833 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 32 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 33 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 34 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 35 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 44 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 45 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 46 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 47 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 48 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 49 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 58 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 59 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 60 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 61 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 64 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT VAL A 4 15.666 9.049 0.062 1.00 0.00 O +TER 68 VAL A 4 +END diff --git a/4AA-large/train/LFKC-traj-arrays.npz b/4AA-large/train/LFKC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a508675e0ce2ce0e09314dc116860127be5afc31 --- /dev/null +++ b/4AA-large/train/LFKC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7072f1ec1d8e5b11bf09203bd83e6107a27970ff8320f2db178fa179ae28447b +size 125732998 diff --git a/4AA-large/train/LFKC-traj-state0.pdb b/4AA-large/train/LFKC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b1f8fc69baf578597d2e616a2d91f90aef1f52e5 --- /dev/null +++ b/4AA-large/train/LFKC-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.491 1.298 0.832 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.642 1.431 -0.986 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 31 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 32 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 33 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 34 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 35 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 36 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 37 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 38 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 39 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 40 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 56 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 57 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 58 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 59 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 60 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 61 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 62 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 69 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 70 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 71 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 72 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 73 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT CYS A 4 15.666 9.045 0.027 1.00 0.00 O +TER 76 CYS A 4 +END diff --git a/4AA-large/train/LFKF-traj-arrays.npz b/4AA-large/train/LFKF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c0be834556d9a02260630eb40da80368e05723c5 --- /dev/null +++ b/4AA-large/train/LFKF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:303c13a65b54a28cff849b1dc9ca7977a36d8afb23fa505024a15f040381b5a4 +size 140698727 diff --git a/4AA-large/train/LFKF-traj-state0.pdb b/4AA-large/train/LFKF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6e8c13e5aa8edfa2d32c3e61e7822720eee751a2 --- /dev/null +++ b/4AA-large/train/LFKF-traj-state0.pdb @@ -0,0 +1,87 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.491 1.299 0.832 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.643 1.430 -0.987 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 31 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 32 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 33 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 34 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 35 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 36 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 37 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 38 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 39 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 40 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 56 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 57 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 58 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 59 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 60 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 61 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 62 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 69 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 70 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 71 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 72 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 73 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 74 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 75 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 76 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 77 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 78 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 79 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 80 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 81 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 82 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 83 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 84 OXT PHE A 4 15.662 9.065 0.057 1.00 0.00 O +TER 85 PHE A 4 +END diff --git a/4AA-large/train/LFNN-traj-arrays.npz b/4AA-large/train/LFNN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1e9fc2b5eac3df08a58c9b94691e41632c2952fd --- /dev/null +++ b/4AA-large/train/LFNN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a001fd1e06c56ec3a572b6edd2e23890579763d9f964f16d914ae7c10fd9263f +size 117429536 diff --git a/4AA-large/train/LFNN-traj-state0.pdb b/4AA-large/train/LFNN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a9628c392646c4e79ccb140d8ea3037e79ec5da9 --- /dev/null +++ b/4AA-large/train/LFNN-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.492 1.297 0.832 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.644 1.434 -0.988 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 31 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 32 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 33 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 34 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 35 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 36 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 37 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 38 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 39 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 40 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 50 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 51 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 52 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 53 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 54 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 64 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 65 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 66 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 67 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 68 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ASN A 4 15.664 9.070 0.056 1.00 0.00 O +TER 71 ASN A 4 +END diff --git a/4AA-large/train/LFQL-traj-arrays.npz b/4AA-large/train/LFQL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bc930f4887beb6124ffeaff1414f684fd618c625 --- /dev/null +++ b/4AA-large/train/LFQL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4721d70aca9bae3c06e442e1eacf33ebe48a866f69c735d6350621206c7300f5 +size 130713464 diff --git a/4AA-large/train/LFQL-traj-state0.pdb b/4AA-large/train/LFQL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d0267d42e7576d827f50fb3e81c0bc904fca68f --- /dev/null +++ b/4AA-large/train/LFQL-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.497 1.293 0.835 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.638 1.429 -0.983 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 31 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 32 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 33 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 34 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 35 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 36 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 37 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 38 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 39 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 40 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 53 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 54 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 55 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 56 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 57 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 67 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 68 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 69 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 70 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 71 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 72 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 73 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 74 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 75 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 76 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT LEU A 4 15.667 9.063 0.038 1.00 0.00 O +TER 79 LEU A 4 +END diff --git a/4AA-large/train/LFQQ-traj-arrays.npz b/4AA-large/train/LFQQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1f527c0df82a6ac8d89462c8a732f0d4a0a8556a --- /dev/null +++ b/4AA-large/train/LFQQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8f753474587e3288657931f709c28119d024304a896f4549ea9ed4ad019ef602 +size 127399159 diff --git a/4AA-large/train/LFQQ-traj-state0.pdb b/4AA-large/train/LFQQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f20727bf540d2a40cfa14182f43b27d81a56a4be --- /dev/null +++ b/4AA-large/train/LFQQ-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.643 1.432 -0.987 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.491 1.298 0.831 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 31 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 32 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 33 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 34 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 35 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 36 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 37 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 38 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 39 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 40 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 53 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 54 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 55 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 56 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 57 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 67 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 68 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 69 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 70 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 71 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 72 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 73 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 74 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT GLN A 4 15.666 9.054 0.047 1.00 0.00 O +TER 77 GLN A 4 +END diff --git a/4AA-large/train/LFQR-traj-arrays.npz b/4AA-large/train/LFQR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e6a7c6618e0a175cb0cfbb8ba8b4737cb131dcdc --- /dev/null +++ b/4AA-large/train/LFQR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2d2f4c7621f1cd08e14be72e037008f4fec75f0504bf5206571df83246839871 +size 139077429 diff --git a/4AA-large/train/LFQR-traj-state0.pdb b/4AA-large/train/LFQR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8d7679c35427f40c1a36d0068854eaaf64a1946 --- /dev/null +++ b/4AA-large/train/LFQR-traj-state0.pdb @@ -0,0 +1,86 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.495 1.297 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.642 1.433 -0.987 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 31 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 32 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 33 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 34 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 35 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 36 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 37 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 38 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 39 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 40 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 53 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 54 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 55 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 56 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 57 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 67 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 68 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 69 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 70 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 71 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 72 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 73 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 74 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 75 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 76 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 77 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 78 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 79 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 80 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 81 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 82 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 83 OXT ARG A 4 15.666 9.053 0.046 1.00 0.00 O +TER 84 ARG A 4 +END diff --git a/4AA-large/train/LFSK-traj-arrays.npz b/4AA-large/train/LFSK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..52af23f37a6af315f8ce68a1e20ee2ec54bd13a5 --- /dev/null +++ b/4AA-large/train/LFSK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:40ebc0b5135c6b2b2cd889599c4333f98031be5205b3ef771280c0821bbc3d58 +size 125803191 diff --git a/4AA-large/train/LFSK-traj-state0.pdb b/4AA-large/train/LFSK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d307ab36b03b233ad07e779f30fe64ce34533706 --- /dev/null +++ b/4AA-large/train/LFSK-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.481 1.303 0.822 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.654 1.435 -0.995 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 31 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 32 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 33 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 34 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 35 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 36 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 37 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 38 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 39 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 40 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 50 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 51 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 67 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 68 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 69 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 70 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 71 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 72 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 73 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LYS A 4 15.666 9.051 0.059 1.00 0.00 O +TER 76 LYS A 4 +END diff --git a/4AA-large/train/LGAS-traj-arrays.npz b/4AA-large/train/LGAS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..aa4400a5a5c0b6c4676689651ea0b228925ab2af --- /dev/null +++ b/4AA-large/train/LGAS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fa6532ec675f09644d1e017dbdb5f9238d93bcfa9ad63e98e39018eb50d2efa8 +size 84065083 diff --git a/4AA-large/train/LGAS-traj-state0.pdb b/4AA-large/train/LGAS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..32ca52a15ee3f89799a1da44fe3962030a558796 --- /dev/null +++ b/4AA-large/train/LGAS-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.299 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.647 1.434 -0.990 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 N ALA A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H ALA A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA ALA A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA ALA A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 CB ALA A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 34 HB1 ALA A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 35 HB2 ALA A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 36 HB3 ALA A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 37 C ALA A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 38 O ALA A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 39 N SER A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 40 H SER A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 41 CA SER A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 42 HA SER A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 43 CB SER A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 44 HB2 SER A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 45 HB3 SER A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 46 OG SER A 4 15.770 7.086 -1.197 1.00 0.00 O +ATOM 47 HG SER A 4 16.121 6.642 -1.973 1.00 0.00 H +ATOM 48 C SER A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 49 O SER A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 50 OXT SER A 4 15.601 9.144 0.051 1.00 0.00 O +TER 51 SER A 4 +END diff --git a/4AA-large/train/LGCT-traj-arrays.npz b/4AA-large/train/LGCT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9f43c045863e7cad2c43d91c1d980a1a1ca5ead9 --- /dev/null +++ b/4AA-large/train/LGCT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:829c6e19d93f76ddee24154d44e13ef7fa3fe9597a1856054df93ddf2788ce44 +size 90708328 diff --git a/4AA-large/train/LGCT-traj-state0.pdb b/4AA-large/train/LGCT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cc8712ec859352bb87bfcbefd8106b46fd70441b --- /dev/null +++ b/4AA-large/train/LGCT-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.647 1.433 -0.989 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.491 1.299 0.831 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 N CYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H CYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA CYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA CYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 CB CYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 34 HB2 CYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 35 HB3 CYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 36 SG CYS A 3 10.436 9.177 1.366 1.00 0.00 S +ATOM 37 HG CYS A 3 9.848 9.488 2.518 1.00 0.00 H +ATOM 38 C CYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 39 O CYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 40 N THR A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 41 H THR A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 42 CA THR A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 43 HA THR A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 44 CB THR A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 45 HB THR A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 46 CG2 THR A 4 13.871 5.597 -1.244 1.00 0.00 C +ATOM 47 HG21 THR A 4 12.782 5.568 -1.271 1.00 0.00 H +ATOM 48 HG22 THR A 4 14.270 5.093 -2.125 1.00 0.00 H +ATOM 49 HG23 THR A 4 14.226 5.092 -0.346 1.00 0.00 H +ATOM 50 OG1 THR A 4 13.876 7.710 -2.411 1.00 0.00 O +ATOM 51 HG1 THR A 4 14.227 7.266 -3.187 1.00 0.00 H +ATOM 52 C THR A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 53 O THR A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 54 OXT THR A 4 15.603 9.138 0.031 1.00 0.00 O +TER 55 THR A 4 +END diff --git a/4AA-large/train/LGDM-traj-arrays.npz b/4AA-large/train/LGDM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..730369688d3185caf4e46efcba77c0645fc1a763 --- /dev/null +++ b/4AA-large/train/LGDM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:584f34575053bbc812ad47b9c3a196a836c61b0dad5d03081d0e5d0106168ec5 +size 97370510 diff --git a/4AA-large/train/LGDM-traj-state0.pdb b/4AA-large/train/LGDM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..31935bcff020aa3b4a91f36662b67419c2ada8ea --- /dev/null +++ b/4AA-large/train/LGDM-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.650 1.434 -0.992 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.493 1.300 0.833 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 N ASP A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H ASP A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA ASP A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA ASP A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 CB ASP A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 34 HB2 ASP A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 35 HB3 ASP A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 36 CG ASP A 3 10.405 8.884 1.195 1.00 0.00 C +ATOM 37 OD1 ASP A 3 9.787 9.820 0.620 1.00 0.00 O +ATOM 38 OD2 ASP A 3 11.536 8.978 1.741 1.00 0.00 O +ATOM 39 C ASP A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 40 O ASP A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 41 N MET A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 42 H MET A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 43 CA MET A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 44 HA MET A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 45 CB MET A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 46 HB2 MET A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 47 HB3 MET A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 48 CG MET A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 49 HG2 MET A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 50 HG3 MET A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 51 SD MET A 4 16.543 6.255 -2.652 1.00 0.00 S +ATOM 52 CE MET A 4 18.284 6.456 -2.341 1.00 0.00 C +ATOM 53 HE1 MET A 4 18.543 5.977 -1.397 1.00 0.00 H +ATOM 54 HE2 MET A 4 18.853 5.996 -3.149 1.00 0.00 H +ATOM 55 HE3 MET A 4 18.524 7.518 -2.287 1.00 0.00 H +ATOM 56 C MET A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 57 O MET A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 58 OXT MET A 4 15.601 9.152 0.042 1.00 0.00 O +TER 59 MET A 4 +END diff --git a/4AA-large/train/LGGG-traj-arrays.npz b/4AA-large/train/LGGG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6e5e166ba4f473fbece6915588b6ebdd540388c1 --- /dev/null +++ b/4AA-large/train/LGGG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:93e0f3203fa66a70414a98d914b6654b29c325328dab3a9ab96823140c7a8c53 +size 72437173 diff --git a/4AA-large/train/LGGG-traj-state0.pdb b/4AA-large/train/LGGG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fe5d823df6de4b62f96845da4d35fd03d3c4eeed --- /dev/null +++ b/4AA-large/train/LGGG-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.643 1.436 -0.987 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.491 1.301 0.832 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 34 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 35 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 36 N GLY A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 37 H GLY A 4 11.871 8.599 0.000 1.00 0.00 H +ATOM 38 CA GLY A 4 13.796 7.708 0.000 1.00 0.00 C +ATOM 39 HA2 GLY A 4 14.160 7.194 0.890 1.00 0.00 H +ATOM 40 HA3 GLY A 4 14.160 7.194 -0.890 1.00 0.00 H +ATOM 41 C GLY A 4 14.327 9.134 0.000 1.00 0.00 C +ATOM 42 O GLY A 4 13.551 10.088 0.000 1.00 0.00 O +ATOM 43 OXT GLY A 4 15.612 9.069 0.000 1.00 0.00 O +TER 44 GLY A 4 +END diff --git a/4AA-large/train/LGLG-traj-arrays.npz b/4AA-large/train/LGLG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2a3804fb179e80c8151a979b38d5376233c4513f --- /dev/null +++ b/4AA-large/train/LGLG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9d1d6c0908ad8004abaa2027730fc90c24ac6e6720bf5d1e282182ad07121530 +size 92366424 diff --git a/4AA-large/train/LGLG-traj-state0.pdb b/4AA-large/train/LGLG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f16fb96322f7fcb95891054e742a742076797147 --- /dev/null +++ b/4AA-large/train/LGLG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.492 1.297 0.832 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.650 1.434 -0.991 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 N LEU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H LEU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA LEU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA LEU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 CB LEU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 34 HB2 LEU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 35 HB3 LEU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 36 CG LEU A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 37 HG LEU A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 38 CD1 LEU A 3 9.974 9.630 -0.063 1.00 0.00 C +ATOM 39 HD11 LEU A 3 8.892 9.764 -0.055 1.00 0.00 H +ATOM 40 HD12 LEU A 3 10.460 10.606 -0.090 1.00 0.00 H +ATOM 41 HD13 LEU A 3 10.262 9.057 -0.944 1.00 0.00 H +ATOM 42 CD2 LEU A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 43 HD21 LEU A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 44 HD22 LEU A 3 10.487 10.661 2.400 1.00 0.00 H +ATOM 45 HD23 LEU A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 46 C LEU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 47 O LEU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.154 7.243 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.297 9.185 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.510 10.130 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.582 9.141 -0.010 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-large/train/LGQL-traj-arrays.npz b/4AA-large/train/LGQL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..472af2223b57e1a59e301387bae4371359f8a33a --- /dev/null +++ b/4AA-large/train/LGQL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:84ad9021ae7d438f95baee0204fc422bf61b8d585d0558dfb32af9adad5a3bf0 +size 108951627 diff --git a/4AA-large/train/LGQL-traj-state0.pdb b/4AA-large/train/LGQL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8f26c128cb9261cae562df653d45890a534488f6 --- /dev/null +++ b/4AA-large/train/LGQL-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.295 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.644 1.443 -0.989 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 N GLN A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H GLN A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA GLN A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA GLN A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 CB GLN A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 34 HB2 GLN A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 35 HB3 GLN A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 36 CG GLN A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 37 HG2 GLN A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 38 HG3 GLN A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 39 CD GLN A 3 10.026 9.717 2.410 1.00 0.00 C +ATOM 40 OE1 GLN A 3 9.264 9.267 3.263 1.00 0.00 O +ATOM 41 NE2 GLN A 3 10.563 10.936 2.488 1.00 0.00 N +ATOM 42 HE21 GLN A 3 10.346 11.531 3.275 1.00 0.00 H +ATOM 43 HE22 GLN A 3 11.185 11.259 1.760 1.00 0.00 H +ATOM 44 C GLN A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 45 O GLN A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 46 N LEU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 47 H LEU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 48 CA LEU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 49 HA LEU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 50 CB LEU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 51 HB2 LEU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 52 HB3 LEU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 53 CG LEU A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 54 HG LEU A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 55 CD1 LEU A 4 16.362 6.382 0.063 1.00 0.00 C +ATOM 56 HD11 LEU A 4 16.026 5.345 0.055 1.00 0.00 H +ATOM 57 HD12 LEU A 4 17.451 6.411 0.090 1.00 0.00 H +ATOM 58 HD13 LEU A 4 15.963 6.886 0.944 1.00 0.00 H +ATOM 59 CD2 LEU A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 60 HD21 LEU A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 61 HD22 LEU A 4 17.512 6.412 -2.400 1.00 0.00 H +ATOM 62 HD23 LEU A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 63 C LEU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 64 O LEU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 65 OXT LEU A 4 15.602 9.160 0.038 1.00 0.00 O +TER 66 LEU A 4 +END diff --git a/4AA-large/train/LGRE-traj-arrays.npz b/4AA-large/train/LGRE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..05024646f90c04b61c3a59103b7f310767863794 --- /dev/null +++ b/4AA-large/train/LGRE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ab02e78cf4abc6825a89ee4a31eed09b626de055bf705536804d75ab0db2fbb6 +size 113939256 diff --git a/4AA-large/train/LGRE-traj-state0.pdb b/4AA-large/train/LGRE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cb25fb8c022800ca59e1ff14fa1d4c5a9afd2c94 --- /dev/null +++ b/4AA-large/train/LGRE-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.649 1.432 -0.990 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.492 1.300 0.833 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 N ARG A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H ARG A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA ARG A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA ARG A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 CB ARG A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 34 HB2 ARG A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 35 HB3 ARG A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 36 CG ARG A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 37 HG2 ARG A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 38 HG3 ARG A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 39 CD ARG A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 40 HD2 ARG A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 41 HD3 ARG A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 42 NE ARG A 3 10.644 11.019 2.424 1.00 0.00 N +ATOM 43 HE ARG A 3 11.252 11.259 1.655 1.00 0.00 H +ATOM 44 CZ ARG A 3 10.457 11.915 3.389 1.00 0.00 C +ATOM 45 NH1 ARG A 3 9.670 11.672 4.434 1.00 0.00 N +ATOM 46 HH11 ARG A 3 9.195 10.784 4.509 1.00 0.00 H +ATOM 47 HH12 ARG A 3 9.552 12.376 5.148 1.00 0.00 H +ATOM 48 NH2 ARG A 3 11.085 13.083 3.287 1.00 0.00 N +ATOM 49 HH21 ARG A 3 11.681 13.264 2.492 1.00 0.00 H +ATOM 50 HH22 ARG A 3 10.962 13.783 4.004 1.00 0.00 H +ATOM 51 C ARG A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 52 O ARG A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 53 N GLU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 54 H GLU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 55 CA GLU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 56 HA GLU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 57 CB GLU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 58 HB2 GLU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 59 HB3 GLU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 60 CG GLU A 4 15.850 7.088 -1.195 1.00 0.00 C +ATOM 61 HG2 GLU A 4 16.187 8.125 -1.186 1.00 0.00 H +ATOM 62 HG3 GLU A 4 16.206 6.583 -0.296 1.00 0.00 H +ATOM 63 CD GLU A 4 16.409 6.382 -2.429 1.00 0.00 C +ATOM 64 OE1 GLU A 4 16.607 7.087 -3.454 1.00 0.00 O +ATOM 65 OE2 GLU A 4 16.631 5.146 -2.334 1.00 0.00 O +ATOM 66 C GLU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 67 O GLU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 68 OXT GLU A 4 15.602 9.150 0.043 1.00 0.00 O +TER 69 GLU A 4 +END diff --git a/4AA-large/train/LHDT-traj-arrays.npz b/4AA-large/train/LHDT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf405195d2c3d687fc223eb20082a2e4544a4aad --- /dev/null +++ b/4AA-large/train/LHDT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:213e38b573c692242e6538c062571579fa7444624dd53e7ae1caf0227c573ec2 +size 109086022 diff --git a/4AA-large/train/LHDT-traj-state0.pdb b/4AA-large/train/LHDT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..34433daac1170443ddcb5b43f1963afbd7a393a6 --- /dev/null +++ b/4AA-large/train/LHDT-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.493 1.299 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.644 1.433 -0.987 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 31 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 32 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 33 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 34 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 35 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 36 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 37 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 47 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 48 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 49 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 57 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 58 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 59 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 60 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 61 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 62 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 63 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT THR A 4 15.667 9.045 0.020 1.00 0.00 O +TER 66 THR A 4 +END diff --git a/4AA-large/train/LHHI-traj-arrays.npz b/4AA-large/train/LHHI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dccbf214880ecff6203255e68778a7b3d8d744c4 --- /dev/null +++ b/4AA-large/train/LHHI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:df7ffaa20a5998c2d1bd64f47415baa3a3f36ad669fcf38f3f630affb5d7eb2c +size 125704958 diff --git a/4AA-large/train/LHHI-traj-state0.pdb b/4AA-large/train/LHHI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5d90970c9aa84725fb188cf73adae92724a8a7d6 --- /dev/null +++ b/4AA-large/train/LHHI-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.643 1.429 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.493 1.299 0.833 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 31 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 32 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 33 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 34 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 35 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 36 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 37 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 47 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 48 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 49 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 50 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 51 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 52 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 53 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 54 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 61 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 62 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 63 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 64 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 65 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 66 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 67 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 68 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 69 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 70 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 71 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 72 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 73 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT ILE A 4 15.668 9.056 0.034 1.00 0.00 O +TER 76 ILE A 4 +END diff --git a/4AA-large/train/LHLG-traj-arrays.npz b/4AA-large/train/LHLG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..81825c406d4e81298b962b9dc7e35f094cbbd90d --- /dev/null +++ b/4AA-large/train/LHLG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f9864bfa2441d68b9bd7678de72fe5cddd41ec41a2545e03969a304f17ccbe89 +size 109084978 diff --git a/4AA-large/train/LHLG-traj-state0.pdb b/4AA-large/train/LHLG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f6929aaaf83cb6c95c6c9c9623416ffa12c3f10b --- /dev/null +++ b/4AA-large/train/LHLG-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.495 1.296 0.836 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.645 1.435 -0.988 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 31 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 32 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 33 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 34 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 35 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 36 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 37 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 49 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 50 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 51 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 52 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 55 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 56 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 63 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 64 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 65 OXT GLY A 4 15.647 9.046 -0.009 1.00 0.00 O +TER 66 GLY A 4 +END diff --git a/4AA-large/train/LHLN-traj-arrays.npz b/4AA-large/train/LHLN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9a06e6d263dbdf993313ed69b0d2ef27c689f615 --- /dev/null +++ b/4AA-large/train/LHLN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b41927b70c427af61f11ca6780d34f62e3d46816bf007264096f6c57faff4376 +size 120739424 diff --git a/4AA-large/train/LHLN-traj-state0.pdb b/4AA-large/train/LHLN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c49edb876981ed0eac788ba40df0c02e20957a24 --- /dev/null +++ b/4AA-large/train/LHLN-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.492 1.292 0.831 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.640 1.438 -0.985 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 31 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 32 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 33 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 34 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 35 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 36 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 37 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 49 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 50 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 51 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 52 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 55 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 56 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 66 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 67 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 68 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 69 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 70 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ASN A 4 15.664 9.069 0.061 1.00 0.00 O +TER 73 ASN A 4 +END diff --git a/4AA-large/train/LHND-traj-arrays.npz b/4AA-large/train/LHND-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..69105146d63f4f24b387e4cb6aabb42401cfcb0b --- /dev/null +++ b/4AA-large/train/LHND-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3c72fac4c12086ff8114eae527b2a82cd7aad0bf7377a21333c4bdad97acea28 +size 109082811 diff --git a/4AA-large/train/LHND-traj-state0.pdb b/4AA-large/train/LHND-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ecdadeb3da089606e23b6ad203a0ceaf5c7b5663 --- /dev/null +++ b/4AA-large/train/LHND-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.502 1.296 0.841 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.642 1.437 -0.986 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 31 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 32 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 33 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 34 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 35 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 36 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 37 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 47 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 48 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 49 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 50 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 51 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 61 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 62 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 63 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ASP A 4 15.664 9.063 0.084 1.00 0.00 O +TER 66 ASP A 4 +END diff --git a/4AA-large/train/LHQA-traj-arrays.npz b/4AA-large/train/LHQA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e166f0e2e67ea9d2df793aed3accdfcbcc830f54 --- /dev/null +++ b/4AA-large/train/LHQA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8054c60d8166e666fbdb80dedb9dea09cd0d722936e8f1239de9fe51c76a269a +size 110720179 diff --git a/4AA-large/train/LHQA-traj-state0.pdb b/4AA-large/train/LHQA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..abe038f104a42dfff239dfe1f71e2abb96c35275 --- /dev/null +++ b/4AA-large/train/LHQA-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.495 1.297 0.835 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.645 1.438 -0.989 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 31 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 32 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 33 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 34 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 35 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 36 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 37 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 50 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 51 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 52 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 53 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 54 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 63 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT ALA A 4 15.666 9.035 0.002 1.00 0.00 O +TER 67 ALA A 4 +END diff --git a/4AA-large/train/LHTI-traj-arrays.npz b/4AA-large/train/LHTI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..47f2d1d98fb4131fc47484ab6cddf8b6a9ae93eb --- /dev/null +++ b/4AA-large/train/LHTI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:93631955c5b278ef7b04c3d41fa94af0c77aa8070534b85f6fa90869d6cc2b86 +size 120766221 diff --git a/4AA-large/train/LHTI-traj-state0.pdb b/4AA-large/train/LHTI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f24d225058ac8d82070de8d7f2a50fbac9f9f402 --- /dev/null +++ b/4AA-large/train/LHTI-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.644 1.428 -0.987 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.491 1.298 0.832 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 31 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 32 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 33 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 34 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 35 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 36 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 37 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 45 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 46 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 47 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 48 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 49 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 50 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 51 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 58 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 59 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 60 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 61 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 62 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 63 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 64 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 65 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 66 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 67 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 68 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 69 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 70 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ILE A 4 15.666 9.051 0.069 1.00 0.00 O +TER 73 ILE A 4 +END diff --git a/4AA-large/train/LIPR-traj-arrays.npz b/4AA-large/train/LIPR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..19f65959fe3f1506b1dff66d649c14063bb6838e --- /dev/null +++ b/4AA-large/train/LIPR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c752af8dae2e2eba61be239da70b2ab05295902fdcf9b700176c73d6427be7f9 +size 132481703 diff --git a/4AA-large/train/LIPR-traj-state0.pdb b/4AA-large/train/LIPR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b72c28ea28d45da63af5650ea98d6d35d9a8ee39 --- /dev/null +++ b/4AA-large/train/LIPR-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.636 1.433 -0.982 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.497 1.296 0.837 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 27 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 28 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 29 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 30 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 31 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 32 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 33 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 34 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 35 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 36 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 37 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 38 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 39 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 43 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 44 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 45 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 46 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 47 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 48 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 49 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 50 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 51 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 52 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 53 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 54 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 55 N ARG A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 56 H ARG A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 57 CA ARG A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 58 HA ARG A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 59 CB ARG A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 60 HB2 ARG A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 61 HB3 ARG A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 62 CG ARG A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 63 HG2 ARG A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 64 HG3 ARG A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 65 CD ARG A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 66 HD2 ARG A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 67 HD3 ARG A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 68 NE ARG A 4 6.670 12.012 -5.089 1.00 0.00 N +ATOM 69 HE ARG A 4 7.443 12.262 -5.689 1.00 0.00 H +ATOM 70 CZ ARG A 4 5.460 12.476 -5.387 1.00 0.00 C +ATOM 71 NH1 ARG A 4 4.393 12.190 -4.645 1.00 0.00 N +ATOM 72 HH11 ARG A 4 4.492 11.603 -3.828 1.00 0.00 H +ATOM 73 HH12 ARG A 4 3.489 12.560 -4.902 1.00 0.00 H +ATOM 74 NH2 ARG A 4 5.334 13.247 -6.463 1.00 0.00 N +ATOM 75 HH21 ARG A 4 6.146 13.462 -7.024 1.00 0.00 H +ATOM 76 HH22 ARG A 4 4.427 13.614 -6.714 1.00 0.00 H +ATOM 77 C ARG A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 78 O ARG A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 79 OXT ARG A 4 10.710 11.499 -3.526 1.00 0.00 O +TER 80 ARG A 4 +END diff --git a/4AA-large/train/LIRN-traj-arrays.npz b/4AA-large/train/LIRN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3ffda0e54741dd2728de80e492e9686c716812c7 --- /dev/null +++ b/4AA-large/train/LIRN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:43e8d608b6923c0f47df6d4ac7d7cf734ed9f5018c023d298edfe4a0d0953554 +size 132297944 diff --git a/4AA-large/train/LIRN-traj-state0.pdb b/4AA-large/train/LIRN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e21a50d920dfdaa4456a737656924951b8575715 --- /dev/null +++ b/4AA-large/train/LIRN-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.641 1.429 -0.985 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.492 1.293 0.831 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 27 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 28 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 29 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 30 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 31 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 32 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 33 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 34 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 35 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 36 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 37 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 38 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 39 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 55 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 56 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 57 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 58 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 59 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 60 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 61 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 62 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 63 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 64 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 65 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 66 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 67 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 68 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 69 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 70 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 71 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 72 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 73 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 74 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 75 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 76 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 77 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT ASN A 4 15.664 9.065 0.046 1.00 0.00 O +TER 80 ASN A 4 +END diff --git a/4AA-large/train/LISQ-traj-arrays.npz b/4AA-large/train/LISQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..419925c3a608ad5ae2e1aea963fe54127b6397b5 --- /dev/null +++ b/4AA-large/train/LISQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:30dc2361b6d3e6c2fd636a0aa3b65d4bb62ff2e80203e56afd21397f8602a1c1 +size 115765982 diff --git a/4AA-large/train/LISQ-traj-state0.pdb b/4AA-large/train/LISQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f017c2a8c03b3c0ddf16c8a3076508cd7db5f569 --- /dev/null +++ b/4AA-large/train/LISQ-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.635 1.429 -0.981 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.498 1.299 0.838 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 27 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 28 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 29 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 30 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 31 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 32 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 33 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 34 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 35 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 36 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 37 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 38 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 39 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 49 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 50 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 63 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 64 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 65 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 66 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 67 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT GLN A 4 15.665 9.051 0.062 1.00 0.00 O +TER 70 GLN A 4 +END diff --git a/4AA-large/train/LITE-traj-arrays.npz b/4AA-large/train/LITE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d526dc875c971245f9f874e06a0014b82144bb95 --- /dev/null +++ b/4AA-large/train/LITE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ec2e48b29a1f311e20ce979176978bc4d8289e3aa5cd228e7607971d4cf05bf2 +size 117430892 diff --git a/4AA-large/train/LITE-traj-state0.pdb b/4AA-large/train/LITE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..24dd982dad1cf41dff12b4b57c36ed2fb2e99cd9 --- /dev/null +++ b/4AA-large/train/LITE-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.639 1.431 -0.984 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.297 0.834 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 27 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 28 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 29 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 30 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 31 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 32 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 33 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 34 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 35 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 36 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 37 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 38 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 39 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 47 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 48 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 49 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 50 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 51 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 52 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 53 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 65 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 66 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 67 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 68 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT GLU A 4 15.665 9.050 0.066 1.00 0.00 O +TER 71 GLU A 4 +END diff --git a/4AA-large/train/LKFG-traj-arrays.npz b/4AA-large/train/LKFG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f3d7e81d2e4e640ec3f8909b4cc96b4053314d09 --- /dev/null +++ b/4AA-large/train/LKFG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:622c8f0323bbf97371345bc8b545ed9fcce94cc88a8024a24fd7b0f3f9f4678b +size 119045163 diff --git a/4AA-large/train/LKFG-traj-state0.pdb b/4AA-large/train/LKFG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..659a28439185906b21a649931c530fa3610ab76c --- /dev/null +++ b/4AA-large/train/LKFG-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.641 1.436 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.493 1.307 0.836 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 36 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 37 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 38 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 39 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 40 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 41 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 42 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 52 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 53 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 54 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 55 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 56 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 57 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 58 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 59 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 60 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 61 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 62 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 69 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 70 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 71 OXT GLY A 4 15.647 9.043 -0.039 1.00 0.00 O +TER 72 GLY A 4 +END diff --git a/4AA-large/train/LKGE-traj-arrays.npz b/4AA-large/train/LKGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4aa07539d8c105da423e43ffe02479a2b2e355d8 --- /dev/null +++ b/4AA-large/train/LKGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ff4ce7ce0890fe2929249cd23184543e91b476f1b48b2e594876275a78d54f1d +size 110821997 diff --git a/4AA-large/train/LKGE-traj-state0.pdb b/4AA-large/train/LKGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..65127cbd55776131263e58a72547aeed9b0da72d --- /dev/null +++ b/4AA-large/train/LKGE-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.642 1.444 -0.987 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.497 1.292 0.835 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 36 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 37 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 38 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 39 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 40 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 41 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 42 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 49 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 50 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 51 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 52 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 53 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 54 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 55 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 56 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 57 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 58 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 59 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 60 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 61 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 62 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 63 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 64 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 65 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 66 OXT GLU A 4 15.694 8.981 0.068 1.00 0.00 O +TER 67 GLU A 4 +END diff --git a/4AA-large/train/LKGY-traj-arrays.npz b/4AA-large/train/LKGY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e1a2ed14af250baed4561ca04a60711fc6bb809b --- /dev/null +++ b/4AA-large/train/LKGY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1e116c40122ff3fe3e6d9671dfdbe708e16a1a58ada6086482efd77d9bd34255 +size 120790047 diff --git a/4AA-large/train/LKGY-traj-state0.pdb b/4AA-large/train/LKGY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e7c805519c61415aa4b190d16412753c68bb9e7 --- /dev/null +++ b/4AA-large/train/LKGY-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.633 1.439 -0.981 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.295 0.833 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 36 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 37 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 38 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 39 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 40 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 41 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 42 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 49 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 50 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 51 N TYR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 52 H TYR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 53 CA TYR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 54 HA TYR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 55 CB TYR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 56 HB2 TYR A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 57 HB3 TYR A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 58 CG TYR A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 59 CD1 TYR A 4 16.620 6.312 -2.227 1.00 0.00 C +ATOM 60 HD1 TYR A 4 16.096 5.839 -3.058 1.00 0.00 H +ATOM 61 CE1 TYR A 4 18.019 6.315 -2.193 1.00 0.00 C +ATOM 62 HE1 TYR A 4 18.585 5.844 -2.997 1.00 0.00 H +ATOM 63 CZ TYR A 4 18.692 6.923 -1.126 1.00 0.00 C +ATOM 64 OH TYR A 4 20.051 6.926 -1.092 1.00 0.00 O +ATOM 65 HH TYR A 4 20.446 6.484 -1.848 1.00 0.00 H +ATOM 66 CE2 TYR A 4 17.965 7.528 -0.094 1.00 0.00 C +ATOM 67 HE2 TYR A 4 18.489 8.001 0.737 1.00 0.00 H +ATOM 68 CD2 TYR A 4 16.565 7.525 -0.128 1.00 0.00 C +ATOM 69 HD2 TYR A 4 15.999 7.996 0.676 1.00 0.00 H +ATOM 70 C TYR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 71 O TYR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 72 OXT TYR A 4 15.689 8.995 0.076 1.00 0.00 O +TER 73 TYR A 4 +END diff --git a/4AA-large/train/LKIV-traj-arrays.npz b/4AA-large/train/LKIV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..03238bb4216354dd877323b9e192d744c19d6d5a --- /dev/null +++ b/4AA-large/train/LKIV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b5aa50312323b2b24445cf0e78dd8bd3521455e8b65a02afb725ad03344078f3 +size 132406394 diff --git a/4AA-large/train/LKIV-traj-state0.pdb b/4AA-large/train/LKIV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..decf54bf39254ca8218b369f182a1f8d84c7ad90 --- /dev/null +++ b/4AA-large/train/LKIV-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.498 1.286 0.835 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.640 1.435 -0.985 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 36 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 37 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 38 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 39 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 40 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 41 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 42 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 49 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 50 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 51 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 52 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 53 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 54 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 55 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 56 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 57 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 58 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 59 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 60 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 61 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 70 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 71 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 72 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 73 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 74 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 75 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 76 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 77 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT VAL A 4 15.667 9.051 0.054 1.00 0.00 O +TER 80 VAL A 4 +END diff --git a/4AA-large/train/LKKS-traj-arrays.npz b/4AA-large/train/LKKS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9b1ec7d22ec7f38e3dc8298fc766d892e79ba353 --- /dev/null +++ b/4AA-large/train/LKKS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6bafc719982b6d01890fed42818089e368f229bfe98c5218a0a93dab7b58ac3a +size 129051230 diff --git a/4AA-large/train/LKKS-traj-state0.pdb b/4AA-large/train/LKKS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..076021096f624d3dee548c3f4c78b4ef57d6333f --- /dev/null +++ b/4AA-large/train/LKKS-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.634 1.441 -0.980 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.500 1.288 0.838 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 36 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 37 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 38 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 39 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 40 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 41 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 42 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 52 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 53 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 54 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 56 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 57 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 58 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 59 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 60 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 61 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 62 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 63 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 64 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 65 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 66 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 67 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 68 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 69 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 70 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 71 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 72 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 73 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 74 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 75 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT SER A 4 15.666 9.049 0.030 1.00 0.00 O +TER 78 SER A 4 +END diff --git a/4AA-large/train/LKML-traj-arrays.npz b/4AA-large/train/LKML-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c6bca98eb2dbcf3b4eba785526b674ad088edf93 --- /dev/null +++ b/4AA-large/train/LKML-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:797d59b7b4ab4831e694f21d9f788eb03c31a57c18e349a44032e444388863f5 +size 134040835 diff --git a/4AA-large/train/LKML-traj-state0.pdb b/4AA-large/train/LKML-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0be59a6a9933afbf449a8b521ebffd92303b86fb --- /dev/null +++ b/4AA-large/train/LKML-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.634 1.436 -0.981 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.504 1.292 0.843 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 36 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 37 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 38 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 39 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 40 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 41 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 42 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 52 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 53 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 54 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 55 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 56 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 57 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 58 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 59 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 69 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 70 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 71 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 72 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 73 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 74 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 75 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 76 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 77 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 78 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT LEU A 4 15.667 9.062 0.038 1.00 0.00 O +TER 81 LEU A 4 +END diff --git a/4AA-large/train/LLAV-traj-arrays.npz b/4AA-large/train/LLAV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bfcdb8b2d1df31adc316c712f029d7e56e7c6d64 --- /dev/null +++ b/4AA-large/train/LLAV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f362601ee51cb5dfed52dd12789c277fd56647811251e98e6bd62111ec629243 +size 112427892 diff --git a/4AA-large/train/LLAV-traj-state0.pdb b/4AA-large/train/LLAV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cbdece825aea3c70bab344214ab3ffcbb301cdff --- /dev/null +++ b/4AA-large/train/LLAV-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.297 0.835 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.639 1.432 -0.984 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 58 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 59 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 60 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 61 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 64 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT VAL A 4 15.666 9.049 0.063 1.00 0.00 O +TER 68 VAL A 4 +END diff --git a/4AA-large/train/LLCA-traj-arrays.npz b/4AA-large/train/LLCA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2df11ea5530382f311091fa22934f405c35c0231 --- /dev/null +++ b/4AA-large/train/LLCA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c964df4ba358fdf1999468cc552c623d0309777cc3ffc6f640ae6fe5d7cddfa4 +size 104081368 diff --git a/4AA-large/train/LLCA-traj-state0.pdb b/4AA-large/train/LLCA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..18afe2560a72ed02ab29ba4f2836b88cb6346cbe --- /dev/null +++ b/4AA-large/train/LLCA-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.645 1.435 -0.988 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.298 0.833 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 49 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 50 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 59 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT ALA A 4 15.666 9.033 0.014 1.00 0.00 O +TER 63 ALA A 4 +END diff --git a/4AA-large/train/LLCS-traj-arrays.npz b/4AA-large/train/LLCS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c2a633b4926735b36df6153d169209ed48ed6370 --- /dev/null +++ b/4AA-large/train/LLCS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:74005d253bd37092de3d1bca8dbee66c13b4d46e183c0970d4d5dc106b2d46da +size 105745185 diff --git a/4AA-large/train/LLCS-traj-state0.pdb b/4AA-large/train/LLCS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..35f20f4432f5b0c5cd8e43ef2ed5ea4a4f052d82 --- /dev/null +++ b/4AA-large/train/LLCS-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.640 1.435 -0.985 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.295 0.834 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 49 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 50 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 60 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 61 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT SER A 4 15.666 9.048 0.044 1.00 0.00 O +TER 64 SER A 4 +END diff --git a/4AA-large/train/LLDE-traj-arrays.npz b/4AA-large/train/LLDE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e1add9aa99cddaa93024ab4d0ab24624bb210583 --- /dev/null +++ b/4AA-large/train/LLDE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bd851f1c53694d82bf2be2aa0870f03e7f0da78df28ad5c1af4f27e3f8e99161 +size 114075410 diff --git a/4AA-large/train/LLDE-traj-state0.pdb b/4AA-large/train/LLDE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5978f72482dc4336b766b39ad0beb5103813eea2 --- /dev/null +++ b/4AA-large/train/LLDE-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.500 1.299 0.840 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.635 1.433 -0.981 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 49 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 50 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 51 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 63 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 64 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 65 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 66 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT GLU A 4 15.666 9.056 0.049 1.00 0.00 O +TER 69 GLU A 4 +END diff --git a/4AA-large/train/LLGL-traj-arrays.npz b/4AA-large/train/LLGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f5445baa9cee643e30c6f6021a64c666fdc724c1 --- /dev/null +++ b/4AA-large/train/LLGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7bc02a01f2df12322848e3d7790548dcc0bfd92d91280b7743b14a1f34fde3f9 +size 112441427 diff --git a/4AA-large/train/LLGL-traj-state0.pdb b/4AA-large/train/LLGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7128ebfe4206e90d8ad1bd574aace902101b53c9 --- /dev/null +++ b/4AA-large/train/LLGL-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.650 1.435 -0.992 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.486 1.302 0.827 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 46 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 47 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 48 N LEU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 49 H LEU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 50 CA LEU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 51 HA LEU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 52 CB LEU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 53 HB2 LEU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 54 HB3 LEU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 55 CG LEU A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 56 HG LEU A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 57 CD1 LEU A 4 16.387 6.200 0.063 1.00 0.00 C +ATOM 58 HD11 LEU A 4 16.026 5.171 0.055 1.00 0.00 H +ATOM 59 HD12 LEU A 4 17.476 6.201 0.090 1.00 0.00 H +ATOM 60 HD13 LEU A 4 16.001 6.712 0.944 1.00 0.00 H +ATOM 61 CD2 LEU A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 62 HD21 LEU A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 63 HD22 LEU A 4 17.538 6.201 -2.400 1.00 0.00 H +ATOM 64 HD23 LEU A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 65 C LEU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 66 O LEU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 67 OXT LEU A 4 15.694 8.991 0.058 1.00 0.00 O +TER 68 LEU A 4 +END diff --git a/4AA-large/train/LLHT-traj-arrays.npz b/4AA-large/train/LLHT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5887faeb89b9c01ed63a3d2245a6742ada98d725 --- /dev/null +++ b/4AA-large/train/LLHT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:72afb68633c900cb8cac90e16c102553c9360c8457f4bbc541ee23b8b1a963aa +size 120679553 diff --git a/4AA-large/train/LLHT-traj-state0.pdb b/4AA-large/train/LLHT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4f150af6d448155ec5eff8c22b730afe0f60f3b7 --- /dev/null +++ b/4AA-large/train/LLHT-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.641 1.431 -0.985 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.495 1.293 0.834 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 49 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 50 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 51 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 52 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 53 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 54 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 55 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 56 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 64 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 65 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 66 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 67 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 68 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 69 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 70 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT THR A 4 15.668 9.044 0.002 1.00 0.00 O +TER 73 THR A 4 +END diff --git a/4AA-large/train/LLLP-traj-arrays.npz b/4AA-large/train/LLLP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e1b09284006b6243407a68819ecf3b1203026c2e --- /dev/null +++ b/4AA-large/train/LLLP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:08e7ee30f7a8887084f88ed3bf1c9f64188c93a6082df7a0237534bc2083c933 +size 123998003 diff --git a/4AA-large/train/LLLP-traj-state0.pdb b/4AA-large/train/LLLP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a7ea215449fe4c7d39900eae45a7f72d5c220f60 --- /dev/null +++ b/4AA-large/train/LLLP-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.300 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.643 1.427 -0.986 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 62 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 63 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 64 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 65 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 66 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 67 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 68 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 69 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 70 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 71 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 72 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 73 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 74 OXT PRO A 4 15.666 7.083 1.227 1.00 0.00 O +TER 75 PRO A 4 +END diff --git a/4AA-large/train/LLRE-traj-arrays.npz b/4AA-large/train/LLRE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..25d9e3e7016af5627f7541c9884a28df29df85c1 --- /dev/null +++ b/4AA-large/train/LLRE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5df184daf61e88749c31a62294d6d11ca458f561f42b89392d09e7fa5fea90d4 +size 133956204 diff --git a/4AA-large/train/LLRE-traj-state0.pdb b/4AA-large/train/LLRE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fd6899813257a081645ec257d3ad295e459c00c3 --- /dev/null +++ b/4AA-large/train/LLRE-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.495 1.304 0.837 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.644 1.425 -0.987 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 55 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 56 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 57 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 58 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 59 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 60 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 61 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 62 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 63 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 64 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 65 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 66 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 67 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 68 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 69 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 70 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 71 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 72 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 73 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 74 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 75 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 76 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 77 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 78 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT GLU A 4 15.666 9.052 0.043 1.00 0.00 O +TER 81 GLU A 4 +END diff --git a/4AA-large/train/LLVL-traj-arrays.npz b/4AA-large/train/LLVL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c8c48b8893b0970c153ed569fb2ede459a0b1620 --- /dev/null +++ b/4AA-large/train/LLVL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dd5a1b1b4eb4defb2271f349305252a70fb133808f8bc3123fbe63f30eccd7b7 +size 127376619 diff --git a/4AA-large/train/LLVL-traj-state0.pdb b/4AA-large/train/LLVL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f0d5ecd3bb04112aca8d9e3d2d5e0490a0b34016 --- /dev/null +++ b/4AA-large/train/LLVL-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.300 0.835 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.642 1.437 -0.986 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 48 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 49 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 50 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 51 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 52 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 53 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 54 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 55 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 65 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 66 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 67 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 68 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 69 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 70 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 71 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 72 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 73 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 74 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT LEU A 4 15.666 9.062 0.052 1.00 0.00 O +TER 77 LEU A 4 +END diff --git a/4AA-large/train/LLWK-traj-arrays.npz b/4AA-large/train/LLWK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a5d5dd3643a28ad527f484aa83cea674b16fe9ef --- /dev/null +++ b/4AA-large/train/LLWK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0a6c0c9b2c65fa4885ec22c207a4a4c5a200afe5778781cc440e5d9f92cdc79a +size 145642572 diff --git a/4AA-large/train/LLWK-traj-state0.pdb b/4AA-large/train/LLWK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0d55daa475c3a0e86380085fc43127c73eb0e183 --- /dev/null +++ b/4AA-large/train/LLWK-traj-state0.pdb @@ -0,0 +1,90 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.647 1.438 -0.990 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.484 1.293 0.823 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 49 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 50 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 51 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 52 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 53 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 54 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 55 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 56 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 57 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 58 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 59 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 60 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 61 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 62 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 63 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 64 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 65 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 66 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 67 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 68 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 69 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 70 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 71 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 72 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 73 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 74 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 75 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 76 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 77 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 78 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 79 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 80 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 81 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 82 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 83 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 84 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 85 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 86 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 87 OXT LYS A 4 15.667 9.049 0.062 1.00 0.00 O +TER 88 LYS A 4 +END diff --git a/4AA-large/train/LMAV-traj-arrays.npz b/4AA-large/train/LMAV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1c743baec0f910a082ee71f2a9e0616189ce9466 --- /dev/null +++ b/4AA-large/train/LMAV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1baf7919b1f9ee590f8bbda92213661526a32c42916e05667117cca0c64d9757 +size 109150271 diff --git a/4AA-large/train/LMAV-traj-state0.pdb b/4AA-large/train/LMAV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0441b80c023cc8a0be4dcd0c3297fe293be30664 --- /dev/null +++ b/4AA-large/train/LMAV-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.646 1.437 -0.989 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.495 1.293 0.834 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 33 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 34 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 35 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 36 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 37 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 46 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 56 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 57 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 58 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 59 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 62 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT VAL A 4 15.666 9.049 0.063 1.00 0.00 O +TER 66 VAL A 4 +END diff --git a/4AA-large/train/LMFG-traj-arrays.npz b/4AA-large/train/LMFG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..975319c4e699adc281afe67613cdc13df53977ea --- /dev/null +++ b/4AA-large/train/LMFG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:116f5edcd5321f4cd6f26e3d50eb4bc51de67d32ae9c55ba442cc10257edc09c +size 110717503 diff --git a/4AA-large/train/LMFG-traj-state0.pdb b/4AA-large/train/LMFG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b3e6da8805b65bf7834643b69563f07389586be5 --- /dev/null +++ b/4AA-large/train/LMFG-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.493 1.299 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.637 1.435 -0.983 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 33 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 34 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 35 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 36 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 37 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 47 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 48 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 49 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 50 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 51 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 52 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 53 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 54 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 55 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 56 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 57 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 64 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 65 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 66 OXT GLY A 4 15.647 9.043 -0.039 1.00 0.00 O +TER 67 GLY A 4 +END diff --git a/4AA-large/train/LMHK-traj-arrays.npz b/4AA-large/train/LMHK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..88bd4bcbdaac24456c8cb0f20dc3c3ce7bd4bed9 --- /dev/null +++ b/4AA-large/train/LMHK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7fe527324b9f1fd87311cfeb6ea5e3da79e4293f1cb035d321071d31ec19f734 +size 130738309 diff --git a/4AA-large/train/LMHK-traj-state0.pdb b/4AA-large/train/LMHK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3e16a15de657948da1124fda5a38974ae3848e4b --- /dev/null +++ b/4AA-large/train/LMHK-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.650 1.436 -0.992 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.486 1.301 0.827 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 33 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 34 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 35 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 36 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 37 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 47 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 48 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 49 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 50 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 51 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 52 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 53 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 54 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 66 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 67 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 68 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 69 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 70 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 71 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 72 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 73 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 74 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 75 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 76 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT LYS A 4 15.666 9.055 0.027 1.00 0.00 O +TER 79 LYS A 4 +END diff --git a/4AA-large/train/LMQP-traj-arrays.npz b/4AA-large/train/LMQP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ec2e0fdca3e6f634fd2828f0e51fdb8949ee3694 --- /dev/null +++ b/4AA-large/train/LMQP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b5b28ff6970e0ce1695541901ca44cbd2fc2f44d3b6658ddea56c52fe6e34dac +size 117356670 diff --git a/4AA-large/train/LMQP-traj-state0.pdb b/4AA-large/train/LMQP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a2b5f93dcfc968cc0897442b04f368c516cc0ed3 --- /dev/null +++ b/4AA-large/train/LMQP-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.644 1.432 -0.988 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.493 1.299 0.834 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 33 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 34 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 35 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 36 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 37 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 50 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 51 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 52 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 53 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 54 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 58 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 59 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 60 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 61 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 62 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 63 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 64 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 65 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 66 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 67 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 68 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 69 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 70 OXT PRO A 4 15.666 7.081 1.226 1.00 0.00 O +TER 71 PRO A 4 +END diff --git a/4AA-large/train/LNAE-traj-arrays.npz b/4AA-large/train/LNAE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d9663836946153df731ac954aa8fc3d059e00b38 --- /dev/null +++ b/4AA-large/train/LNAE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d682af8760f730b84d6a4954b876d1099ffcf417597ca7e0d7faac5c5b0dc0fc +size 102462176 diff --git a/4AA-large/train/LNAE-traj-state0.pdb b/4AA-large/train/LNAE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a0864cc754da22c6023aaa7f0921ab96ba0a235c --- /dev/null +++ b/4AA-large/train/LNAE-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.497 1.299 0.837 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.639 1.424 -0.983 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 30 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 31 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 32 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 33 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 34 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 54 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 55 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 56 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 57 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 58 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 59 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT GLU A 4 15.665 9.050 0.067 1.00 0.00 O +TER 62 GLU A 4 +END diff --git a/4AA-large/train/LNGL-traj-arrays.npz b/4AA-large/train/LNGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3fd2b085a88e43435e799f6af3413c86899280cf --- /dev/null +++ b/4AA-large/train/LNGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bc913a730a8971364ce25d00ad0b3caa1069e9bdc599cf6785dde3f0704fd556 +size 104139103 diff --git a/4AA-large/train/LNGL-traj-state0.pdb b/4AA-large/train/LNGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9c77b112e44a1c49aa9e0232b88d7c2198621db3 --- /dev/null +++ b/4AA-large/train/LNGL-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.495 1.300 0.836 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.643 1.430 -0.986 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 30 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 31 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 32 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 33 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 34 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 41 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 42 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 43 N LEU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 44 H LEU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 45 CA LEU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 46 HA LEU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 47 CB LEU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 48 HB2 LEU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 49 HB3 LEU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 50 CG LEU A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 51 HG LEU A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 52 CD1 LEU A 4 16.387 6.200 0.063 1.00 0.00 C +ATOM 53 HD11 LEU A 4 16.026 5.171 0.055 1.00 0.00 H +ATOM 54 HD12 LEU A 4 17.476 6.201 0.090 1.00 0.00 H +ATOM 55 HD13 LEU A 4 16.001 6.712 0.944 1.00 0.00 H +ATOM 56 CD2 LEU A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 57 HD21 LEU A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 58 HD22 LEU A 4 17.538 6.201 -2.400 1.00 0.00 H +ATOM 59 HD23 LEU A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 60 C LEU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 61 O LEU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 62 OXT LEU A 4 15.694 8.991 0.058 1.00 0.00 O +TER 63 LEU A 4 +END diff --git a/4AA-large/train/LNLQ-traj-arrays.npz b/4AA-large/train/LNLQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..31349c86e0be26ddf470af44fbe6dcf89bb28e65 --- /dev/null +++ b/4AA-large/train/LNLQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0065f2685b7821f208f7a93a50c307a496fb218357cb34582198ccb87befa852 +size 120740697 diff --git a/4AA-large/train/LNLQ-traj-state0.pdb b/4AA-large/train/LNLQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e86e3f6a7b573581fa522cc2b9eed3a93dd334cc --- /dev/null +++ b/4AA-large/train/LNLQ-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.644 1.438 -0.988 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.293 0.833 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 30 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 31 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 32 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 33 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 34 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 46 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 47 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 48 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 49 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 52 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 66 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 67 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 68 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 69 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 70 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT GLN A 4 15.665 9.055 0.057 1.00 0.00 O +TER 73 GLN A 4 +END diff --git a/4AA-large/train/LNMR-traj-arrays.npz b/4AA-large/train/LNMR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..aea6e438919f6eb49ceba00f48704d277dea4c43 --- /dev/null +++ b/4AA-large/train/LNMR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1efdb0406c1fea6fd1ceeb061ac7f51c80b9b606f36cc19bf83625170aaa5989 +size 129060777 diff --git a/4AA-large/train/LNMR-traj-state0.pdb b/4AA-large/train/LNMR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..10f1cd90dea7d147029780486905ace99025308c --- /dev/null +++ b/4AA-large/train/LNMR-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.647 1.428 -0.989 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.489 1.298 0.829 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 30 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 31 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 32 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 33 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 34 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 47 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 48 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 49 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 50 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 51 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 67 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 68 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 69 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 70 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 71 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 72 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 73 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 74 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 75 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT ARG A 4 15.666 9.051 0.045 1.00 0.00 O +TER 78 ARG A 4 +END diff --git a/4AA-large/train/LPAK-traj-arrays.npz b/4AA-large/train/LPAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6109edc1af5d39de8b73885ec7546747e9ea60dd --- /dev/null +++ b/4AA-large/train/LPAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bf9dcb31d195a4a91e57a3f0e4b709ad9e04c82b6a494458c58ef0c0ce123717 +size 114086578 diff --git a/4AA-large/train/LPAK-traj-state0.pdb b/4AA-large/train/LPAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cfa4f2d8132b2705855b3920154e3eb3190df76e --- /dev/null +++ b/4AA-large/train/LPAK-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.645 1.420 -0.987 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.496 1.302 0.838 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 24 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 25 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 26 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 27 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 28 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 29 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 30 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 31 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 32 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 33 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 34 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 35 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 36 N ALA A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 37 H ALA A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 38 CA ALA A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 39 HA ALA A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 40 CB ALA A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 41 HB1 ALA A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 42 HB2 ALA A 3 10.329 0.627 3.491 1.00 0.00 H +ATOM 43 HB3 ALA A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 44 C ALA A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 45 O ALA A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 46 N LYS A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 47 H LYS A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 48 CA LYS A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 49 HA LYS A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 50 CB LYS A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 51 HB2 LYS A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 52 HB3 LYS A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 53 CG LYS A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 54 HG2 LYS A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 55 HG3 LYS A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 56 CD LYS A 4 16.307 5.155 3.562 1.00 0.00 C +ATOM 57 HD2 LYS A 4 15.959 5.659 2.660 1.00 0.00 H +ATOM 58 HD3 LYS A 4 15.910 5.666 4.439 1.00 0.00 H +ATOM 59 CE LYS A 4 17.831 5.185 3.604 1.00 0.00 C +ATOM 60 HE2 LYS A 4 18.180 4.682 4.507 1.00 0.00 H +ATOM 61 HE3 LYS A 4 18.230 4.674 2.728 1.00 0.00 H +ATOM 62 NZ LYS A 4 18.294 6.580 3.611 1.00 0.00 N +ATOM 63 HZ1 LYS A 4 17.926 7.053 4.424 1.00 0.00 H +ATOM 64 HZ2 LYS A 4 19.304 6.599 3.640 1.00 0.00 H +ATOM 65 HZ3 LYS A 4 17.972 7.046 2.775 1.00 0.00 H +ATOM 66 C LYS A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 67 O LYS A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 68 OXT LYS A 4 15.657 1.585 4.717 1.00 0.00 O +TER 69 LYS A 4 +END diff --git a/4AA-large/train/LPGT-traj-arrays.npz b/4AA-large/train/LPGT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..26779de7431b839905ff6e90b6dc9a9af3058332 --- /dev/null +++ b/4AA-large/train/LPGT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:04d8856b2680e4f8916b597b4efbb80fb56b45e5491ccd098af6c67513e12d8a +size 95786676 diff --git a/4AA-large/train/LPGT-traj-state0.pdb b/4AA-large/train/LPGT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..918bcaa32d740daa44f0dcde8aae47721a75dea4 --- /dev/null +++ b/4AA-large/train/LPGT-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.647 1.432 -0.990 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.492 1.294 0.831 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 24 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 25 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 26 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 27 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 28 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 29 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 30 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 31 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 32 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 33 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 34 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 35 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 36 N GLY A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 37 H GLY A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 38 CA GLY A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 39 HA2 GLY A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 40 HA3 GLY A 3 9.909 1.488 2.574 1.00 0.00 H +ATOM 41 C GLY A 3 11.670 2.699 2.445 1.00 0.00 C +ATOM 42 O GLY A 3 12.179 3.278 1.488 1.00 0.00 O +ATOM 43 N THR A 4 12.387 2.176 3.442 1.00 0.00 N +ATOM 44 H THR A 4 11.923 1.710 4.208 1.00 0.00 H +ATOM 45 CA THR A 4 13.834 2.254 3.466 1.00 0.00 C +ATOM 46 HA THR A 4 14.240 1.756 2.586 1.00 0.00 H +ATOM 47 CB THR A 4 14.306 3.704 3.468 1.00 0.00 C +ATOM 48 HB THR A 4 15.395 3.733 3.486 1.00 0.00 H +ATOM 49 CG2 THR A 4 13.801 4.404 2.210 1.00 0.00 C +ATOM 50 HG21 THR A 4 12.712 4.377 2.191 1.00 0.00 H +ATOM 51 HG22 THR A 4 14.138 5.441 2.211 1.00 0.00 H +ATOM 52 HG23 THR A 4 14.192 3.896 1.329 1.00 0.00 H +ATOM 53 OG1 THR A 4 13.792 4.372 4.623 1.00 0.00 O +ATOM 54 HG1 THR A 4 14.089 5.285 4.624 1.00 0.00 H +ATOM 55 C THR A 4 14.398 1.581 4.709 1.00 0.00 C +ATOM 56 O THR A 4 13.647 1.063 5.533 1.00 0.00 O +ATOM 57 OXT THR A 4 15.685 1.647 4.661 1.00 0.00 O +TER 58 THR A 4 +END diff --git a/4AA-large/train/LPLR-traj-arrays.npz b/4AA-large/train/LPLR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1849434e09291c953736a96b90a78fa38152cf83 --- /dev/null +++ b/4AA-large/train/LPLR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0daf3060be1449493f5035be7b18305b66fd5b5d6dd19a0ee8713e29b95f10b1 +size 132340330 diff --git a/4AA-large/train/LPLR-traj-state0.pdb b/4AA-large/train/LPLR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0de97a524ae2d74928c6965cf107eef7c085eca2 --- /dev/null +++ b/4AA-large/train/LPLR-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.490 1.297 0.830 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.646 1.428 -0.989 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 24 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 25 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 26 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 27 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 28 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 29 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 30 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 31 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 32 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 33 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 34 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 35 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 36 N LEU A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 37 H LEU A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 38 CA LEU A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 39 HA LEU A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 40 CB LEU A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 41 HB2 LEU A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 42 HB3 LEU A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 43 CG LEU A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 44 HG LEU A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 45 CD1 LEU A 3 10.037 1.151 5.103 1.00 0.00 C +ATOM 46 HD11 LEU A 3 8.959 1.019 5.197 1.00 0.00 H +ATOM 47 HD12 LEU A 3 10.533 0.718 5.972 1.00 0.00 H +ATOM 48 HD13 LEU A 3 10.269 2.215 5.045 1.00 0.00 H +ATOM 49 CD2 LEU A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 50 HD21 LEU A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 51 HD22 LEU A 3 10.698 -1.467 4.787 1.00 0.00 H +ATOM 52 HD23 LEU A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 53 C LEU A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 54 O LEU A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 55 N ARG A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 56 H ARG A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 57 CA ARG A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 58 HA ARG A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 59 CB ARG A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 60 HB2 ARG A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 61 HB3 ARG A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 62 CG ARG A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 63 HG2 ARG A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 64 HG3 ARG A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 65 CD ARG A 4 16.307 5.155 3.562 1.00 0.00 C +ATOM 66 HD2 ARG A 4 15.959 5.659 2.660 1.00 0.00 H +ATOM 67 HD3 ARG A 4 15.910 5.666 4.439 1.00 0.00 H +ATOM 68 NE ARG A 4 17.785 5.223 3.603 1.00 0.00 N +ATOM 69 HE ARG A 4 18.307 4.359 3.621 1.00 0.00 H +ATOM 70 CZ ARG A 4 18.457 6.371 3.617 1.00 0.00 C +ATOM 71 NH1 ARG A 4 17.841 7.549 3.595 1.00 0.00 N +ATOM 72 HH11 ARG A 4 16.832 7.587 3.566 1.00 0.00 H +ATOM 73 HH12 ARG A 4 18.384 8.401 3.606 1.00 0.00 H +ATOM 74 NH2 ARG A 4 19.785 6.316 3.654 1.00 0.00 N +ATOM 75 HH21 ARG A 4 20.251 5.420 3.671 1.00 0.00 H +ATOM 76 HH22 ARG A 4 20.323 7.171 3.666 1.00 0.00 H +ATOM 77 C ARG A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 78 O ARG A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 79 OXT ARG A 4 15.656 1.589 4.726 1.00 0.00 O +TER 80 ARG A 4 +END diff --git a/4AA-large/train/LPMV-traj-arrays.npz b/4AA-large/train/LPMV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..be03eb7aaf7721fde8d23d34bdb442cbd757d9c1 --- /dev/null +++ b/4AA-large/train/LPMV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb226a23f775fb184d0c7fa3af3c0967dec7d32f6195c2d5f383e0d0c4ca13bf +size 115822961 diff --git a/4AA-large/train/LPMV-traj-state0.pdb b/4AA-large/train/LPMV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bee71edb21595f9efab9a22b7bacc9374a21a924 --- /dev/null +++ b/4AA-large/train/LPMV-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.492 1.289 0.829 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.642 1.430 -0.986 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 24 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 25 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 26 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 27 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 28 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 29 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 30 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 31 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 32 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 33 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 34 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 35 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 36 N MET A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 37 H MET A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 38 CA MET A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 39 HA MET A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 40 CB MET A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 41 HB2 MET A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 42 HB3 MET A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 43 CG MET A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 44 HG2 MET A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 45 HG3 MET A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 46 SD MET A 3 10.151 -1.313 3.948 1.00 0.00 S +ATOM 47 CE MET A 3 11.068 -1.733 5.415 1.00 0.00 C +ATOM 48 HE1 MET A 3 10.696 -1.148 6.256 1.00 0.00 H +ATOM 49 HE2 MET A 3 10.945 -2.795 5.628 1.00 0.00 H +ATOM 50 HE3 MET A 3 12.124 -1.514 5.259 1.00 0.00 H +ATOM 51 C MET A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 52 O MET A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 53 N VAL A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 54 H VAL A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 55 CA VAL A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 56 HA VAL A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 57 CB VAL A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 58 HB VAL A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 59 CG1 VAL A 4 13.746 4.393 4.739 1.00 0.00 C +ATOM 60 HG11 VAL A 4 14.094 3.890 5.642 1.00 0.00 H +ATOM 61 HG12 VAL A 4 14.089 5.427 4.745 1.00 0.00 H +ATOM 62 HG13 VAL A 4 12.657 4.372 4.710 1.00 0.00 H +ATOM 63 CG2 VAL A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 64 HG21 VAL A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 65 HG22 VAL A 4 16.171 4.742 3.560 1.00 0.00 H +ATOM 66 HG23 VAL A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 67 C VAL A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 68 O VAL A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 69 OXT VAL A 4 15.657 1.601 4.729 1.00 0.00 O +TER 70 VAL A 4 +END diff --git a/4AA-large/train/LQNH-traj-arrays.npz b/4AA-large/train/LQNH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8684fd323096ec6ba44382cb998d03bf90f23323 --- /dev/null +++ b/4AA-large/train/LQNH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ac93a93ea66637b2fef0b7d53ca60220c5fc728fd9751124d327c71332da23f1 +size 117419368 diff --git a/4AA-large/train/LQNH-traj-state0.pdb b/4AA-large/train/LQNH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3897a631c4930741e63aa7bd4f62d2aad081fdfb --- /dev/null +++ b/4AA-large/train/LQNH-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.488 1.304 0.829 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.652 1.436 -0.993 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 33 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 34 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 35 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 36 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 37 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 47 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 48 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 49 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 50 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 51 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 61 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 62 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 63 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 64 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 65 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 66 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 67 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 68 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT HIS A 4 15.662 9.065 0.070 1.00 0.00 O +TER 71 HIS A 4 +END diff --git a/4AA-large/train/LQQP-traj-arrays.npz b/4AA-large/train/LQQP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5fdf4bab85640b9ee0da448d8ca1a6642d004ffe --- /dev/null +++ b/4AA-large/train/LQQP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bf4ae3a87cdf21ba987fcf89ed86c37637a64960f778d455722a3254d35c56ff +size 117356969 diff --git a/4AA-large/train/LQQP-traj-state0.pdb b/4AA-large/train/LQQP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f6a39523fb3192731fc67f3562d94f8b201dacbf --- /dev/null +++ b/4AA-large/train/LQQP-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.634 1.434 -0.981 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.498 1.302 0.839 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 33 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 34 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 35 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 36 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 37 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 50 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 51 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 52 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 53 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 54 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 58 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 59 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 60 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 61 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 62 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 63 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 64 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 65 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 66 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 67 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 68 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 69 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 70 OXT PRO A 4 15.666 7.081 1.226 1.00 0.00 O +TER 71 PRO A 4 +END diff --git a/4AA-large/train/LREK-traj-arrays.npz b/4AA-large/train/LREK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f719fce28fd55479eb06aba0fd01f4f4ec8ff437 --- /dev/null +++ b/4AA-large/train/LREK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d2c209143e67bb2d49522765a1cd899e32cd7840ef02185058c1878e1c439d74 +size 139090177 diff --git a/4AA-large/train/LREK-traj-state0.pdb b/4AA-large/train/LREK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a96c421be7ee49f42d89d7794e4f3d76bda94f37 --- /dev/null +++ b/4AA-large/train/LREK-traj-state0.pdb @@ -0,0 +1,86 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.497 1.306 0.839 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.646 1.429 -0.988 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 36 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 37 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 38 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 39 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 40 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 41 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 42 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 43 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 44 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 54 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 55 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 56 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 57 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 58 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 59 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 69 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 70 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 71 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 72 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 73 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 74 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 75 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 76 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 77 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 78 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 79 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 80 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 81 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 82 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 83 OXT LYS A 4 15.666 9.052 0.050 1.00 0.00 O +TER 84 LYS A 4 +END diff --git a/4AA-large/train/LRGQ-traj-arrays.npz b/4AA-large/train/LRGQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..536d724d22351ac5304192663e93635f26b0b805 --- /dev/null +++ b/4AA-large/train/LRGQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4b8706ca440aa9e0234cd35e5c6969a24504dd512126df41911b633f51e1d6e2 +size 117536380 diff --git a/4AA-large/train/LRGQ-traj-state0.pdb b/4AA-large/train/LRGQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e3010c2ab95fe0c640deb3a3343ebe52c5ad7414 --- /dev/null +++ b/4AA-large/train/LRGQ-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.639 1.441 -0.985 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.493 1.300 0.834 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 36 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 37 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 38 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 39 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 40 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 41 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 42 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 43 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 44 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 51 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 52 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 53 N GLN A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 54 H GLN A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 55 CA GLN A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 56 HA GLN A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 57 CB GLN A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 58 HB2 GLN A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 59 HB3 GLN A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 60 CG GLN A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 61 HG2 GLN A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 62 HG3 GLN A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 63 CD GLN A 4 16.487 6.208 -2.410 1.00 0.00 C +ATOM 64 OE1 GLN A 4 15.745 5.725 -3.263 1.00 0.00 O +ATOM 65 NE2 GLN A 4 17.818 6.147 -2.488 1.00 0.00 N +ATOM 66 HE21 GLN A 4 18.254 5.687 -3.275 1.00 0.00 H +ATOM 67 HE22 GLN A 4 18.383 6.560 -1.760 1.00 0.00 H +ATOM 68 C GLN A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 69 O GLN A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 70 OXT GLN A 4 15.694 8.982 0.067 1.00 0.00 O +TER 71 GLN A 4 +END diff --git a/4AA-large/train/LRSR-traj-arrays.npz b/4AA-large/train/LRSR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4c89b711ce3987735b98112d1cce36243f6eb927 --- /dev/null +++ b/4AA-large/train/LRSR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ac6853c2abee33666a19335b818c3ff7b072aaefe24e9d0d272341fc9a2ede11 +size 135850531 diff --git a/4AA-large/train/LRSR-traj-state0.pdb b/4AA-large/train/LRSR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..30e80e66a737e402a698e196de723df25c653a1b --- /dev/null +++ b/4AA-large/train/LRSR-traj-state0.pdb @@ -0,0 +1,84 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.493 1.302 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.637 1.432 -0.983 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 36 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 37 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 38 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 39 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 40 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 41 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 42 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 43 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 44 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 54 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 55 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 65 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 66 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 67 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 68 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 70 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 71 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 72 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 73 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 74 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 75 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 76 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 77 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 78 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 79 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 80 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 81 OXT ARG A 4 15.665 9.051 0.060 1.00 0.00 O +TER 82 ARG A 4 +END diff --git a/4AA-large/train/LRTI-traj-arrays.npz b/4AA-large/train/LRTI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..521b014a3b2af2cb56606d21e5c04cb5869a201b --- /dev/null +++ b/4AA-large/train/LRTI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a2838841f1c7c5b0a1926718783a50ae552cb5868430af12f9add845848dd367 +size 132493133 diff --git a/4AA-large/train/LRTI-traj-state0.pdb b/4AA-large/train/LRTI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..72d4355d4a0b6c9f145f1194ea4fc2b2470dde91 --- /dev/null +++ b/4AA-large/train/LRTI-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.645 1.431 -0.988 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.496 1.300 0.837 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 36 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 37 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 38 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 39 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 40 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 41 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 42 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 43 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 44 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 52 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 53 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 54 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 55 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 56 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 57 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 58 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 65 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 66 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 67 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 68 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 69 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 70 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 71 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 72 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 73 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 74 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 75 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 76 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 77 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT ILE A 4 15.666 9.051 0.069 1.00 0.00 O +TER 80 ILE A 4 +END diff --git a/4AA-large/train/LSCP-traj-arrays.npz b/4AA-large/train/LSCP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..463d5548ae7d886f9d0a1fd1176e26d510193efe --- /dev/null +++ b/4AA-large/train/LSCP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6101ab63295cc99ba00d23990a1c600d33d927d47a7af4533d1bb984affff628 +size 97385532 diff --git a/4AA-large/train/LSCP-traj-state0.pdb b/4AA-large/train/LSCP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..88094137827b4f686f3b482bdc44f2a33a0fba14 --- /dev/null +++ b/4AA-large/train/LSCP-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.493 1.298 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.645 1.432 -0.988 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 41 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 42 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 46 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 47 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 48 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 49 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 50 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 51 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 52 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 53 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 54 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 55 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 56 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 57 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 58 OXT PRO A 4 15.666 7.084 1.227 1.00 0.00 O +TER 59 PRO A 4 +END diff --git a/4AA-large/train/LSEI-traj-arrays.npz b/4AA-large/train/LSEI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..250e0dd091a7d4147919748c43e0b8e823e9bb98 --- /dev/null +++ b/4AA-large/train/LSEI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6f3ee927daf56c5528359d224634ee65202c1b22702e8f6d9b57327f282519c5 +size 112353324 diff --git a/4AA-large/train/LSEI-traj-state0.pdb b/4AA-large/train/LSEI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a16c30fdb54dbdbecdcedc881068e1f97d5c31a3 --- /dev/null +++ b/4AA-large/train/LSEI-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.492 1.299 0.832 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.642 1.431 -0.986 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 42 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 43 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 44 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 45 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 46 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 53 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 54 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 55 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 56 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 57 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 58 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 59 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 60 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 61 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 62 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 63 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 64 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 65 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ILE A 4 15.667 9.053 0.056 1.00 0.00 O +TER 68 ILE A 4 +END diff --git a/4AA-large/train/LSKH-traj-arrays.npz b/4AA-large/train/LSKH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c498a0b27b2e410e12ba364d3a617781dd437218 --- /dev/null +++ b/4AA-large/train/LSKH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8a6fbaa60c6117ef75d7df7e12fce97c8faa3bd1d80d30c705c32763d2a44c8d +size 120668406 diff --git a/4AA-large/train/LSKH-traj-state0.pdb b/4AA-large/train/LSKH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..35a4049981e29dd4d4e5b8e8ffd22ee3a2e8ea74 --- /dev/null +++ b/4AA-large/train/LSKH-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.490 1.298 0.831 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.650 1.430 -0.991 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 47 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 48 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 49 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 50 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 51 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 52 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 53 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 63 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 64 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 65 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 66 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 67 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 68 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 69 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 70 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT HIS A 4 15.662 9.061 0.062 1.00 0.00 O +TER 73 HIS A 4 +END diff --git a/4AA-large/train/LSMD-traj-arrays.npz b/4AA-large/train/LSMD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cfa659d95b4b2ecdc31a25a4f026457d7ab02679 --- /dev/null +++ b/4AA-large/train/LSMD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4b23dcb2a53a5652577fcac7f1547fd142cadf042afa0203a65bb517e13d5b6c +size 104020307 diff --git a/4AA-large/train/LSMD-traj-state0.pdb b/4AA-large/train/LSMD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..77dbd9edda62513cb492b6af6a625bb75dc7d4bd --- /dev/null +++ b/4AA-large/train/LSMD-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.641 1.438 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.304 0.837 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 44 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 45 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 46 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 47 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 48 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 58 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 59 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 60 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT ASP A 4 15.664 9.059 0.079 1.00 0.00 O +TER 63 ASP A 4 +END diff --git a/4AA-large/train/LSNN-traj-arrays.npz b/4AA-large/train/LSNN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1f0ffc52ae05ba6b6944f2a7f52d40c0431f0d04 --- /dev/null +++ b/4AA-large/train/LSNN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a18d7f5c804becb03ef1282df38edf53122a22743784131cead80b032e7a38a6 +size 102385967 diff --git a/4AA-large/train/LSNN-traj-state0.pdb b/4AA-large/train/LSNN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..65a2d2f2672ba3c6ef2ac5f0f840dee64e55035b --- /dev/null +++ b/4AA-large/train/LSNN-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.492 1.295 0.832 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.647 1.423 -0.988 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 41 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 42 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 43 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 44 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 45 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 55 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 56 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 57 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 58 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 59 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ASN A 4 15.664 9.069 0.056 1.00 0.00 O +TER 62 ASN A 4 +END diff --git a/4AA-large/train/LSRC-traj-arrays.npz b/4AA-large/train/LSRC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d6d7cbfb430218cb14bb8df072883b49943a7e52 --- /dev/null +++ b/4AA-large/train/LSRC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:23ce31a050d7cceaef0f0d09a493d3e8ca9385cbec75b90f2248b853d64084f2 +size 113954531 diff --git a/4AA-large/train/LSRC-traj-state0.pdb b/4AA-large/train/LSRC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a9fc9a11c5ba4a61672f780869d5ff51811f1b9c --- /dev/null +++ b/4AA-large/train/LSRC-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.644 1.434 -0.987 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.503 1.289 0.841 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 47 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 48 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 49 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 50 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 51 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 52 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 53 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 54 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 55 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 65 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 66 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT CYS A 4 15.666 9.044 0.025 1.00 0.00 O +TER 69 CYS A 4 +END diff --git a/4AA-large/train/LSVE-traj-arrays.npz b/4AA-large/train/LSVE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bcc8c496556d49cfa35775d52e75b258082f24e7 --- /dev/null +++ b/4AA-large/train/LSVE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b1509126e673c4f833ee19a490ebf9adf328c9c8a49351c6807dc6f6d451717b +size 107419814 diff --git a/4AA-large/train/LSVE-traj-state0.pdb b/4AA-large/train/LSVE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..abf8f6313d2bef4ce13706f36496544a6697f807 --- /dev/null +++ b/4AA-large/train/LSVE-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.493 1.301 0.835 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.646 1.433 -0.988 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 40 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 41 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 42 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 43 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 46 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 59 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 60 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 61 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 62 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT GLU A 4 15.666 9.052 0.061 1.00 0.00 O +TER 65 GLU A 4 +END diff --git a/4AA-large/train/LTCK-traj-arrays.npz b/4AA-large/train/LTCK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..099902839fb3cf6fce042534d42c8df161b5022a --- /dev/null +++ b/4AA-large/train/LTCK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b7e60802edde2f56b418072fbb93cfb7ade6f08d6b0f7f9d8a6c6280705dae52 +size 115736372 diff --git a/4AA-large/train/LTCK-traj-state0.pdb b/4AA-large/train/LTCK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3f22b8132748576fd32c8f7e6723ff1496128196 --- /dev/null +++ b/4AA-large/train/LTCK-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.627 1.433 -0.976 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.504 1.299 0.845 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 44 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 45 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 57 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 58 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 59 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 60 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 61 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 62 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 63 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 64 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 65 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 66 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 67 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT LYS A 4 15.665 9.051 0.056 1.00 0.00 O +TER 70 LYS A 4 +END diff --git a/4AA-large/train/LTKE-traj-arrays.npz b/4AA-large/train/LTKE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..48905d1ccbbc1c74e69f79ae8618d2a3809b1610 --- /dev/null +++ b/4AA-large/train/LTKE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7afd2d98e6f921d700a0bb7c3da1caf49104cb1d6f46f04715335b65339a68f5 +size 122356773 diff --git a/4AA-large/train/LTKE-traj-state0.pdb b/4AA-large/train/LTKE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..05f4f348f6a17053c6cc5bf4f05fdb0d26832507 --- /dev/null +++ b/4AA-large/train/LTKE-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.497 1.302 0.838 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.631 1.428 -0.978 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 50 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 51 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 52 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 53 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 54 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 55 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 56 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 66 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 67 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 68 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 69 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 70 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 71 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT GLU A 4 15.666 9.052 0.046 1.00 0.00 O +TER 74 GLU A 4 +END diff --git a/4AA-large/train/LTLD-traj-arrays.npz b/4AA-large/train/LTLD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e0a403ef43d776acaa6dedaaa5f12ed47ece0a62 --- /dev/null +++ b/4AA-large/train/LTLD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:897ef6104374ba39586ee04ad7f2a17ab24932aec63ccf1bcfdd987c01e3216c +size 112396481 diff --git a/4AA-large/train/LTLD-traj-state0.pdb b/4AA-large/train/LTLD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0c21d537a474111c8c7d8190d5719d3cdad0bf15 --- /dev/null +++ b/4AA-large/train/LTLD-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.632 1.434 -0.979 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.500 1.296 0.840 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 46 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 47 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 48 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 49 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 52 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 63 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 64 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 65 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ASP A 4 15.663 9.062 0.089 1.00 0.00 O +TER 68 ASP A 4 +END diff --git a/4AA-large/train/LTNR-traj-arrays.npz b/4AA-large/train/LTNR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5e0711e16cc5079ddba4193fac72a56fb7ebbbd5 --- /dev/null +++ b/4AA-large/train/LTNR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b96e4cbf3ea678b679964045c3db1425158ef2f67b6974c9b7fc58a9879ab50 +size 124068626 diff --git a/4AA-large/train/LTNR-traj-state0.pdb b/4AA-large/train/LTNR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cbad2d2cae498448770e9de49b9bcd371f58ba52 --- /dev/null +++ b/4AA-large/train/LTNR-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.499 1.300 0.840 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.630 1.433 -0.978 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 44 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 45 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 46 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 47 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 48 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 64 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 65 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 66 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 67 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 68 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 69 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 70 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 71 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 72 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT ARG A 4 15.666 9.055 0.050 1.00 0.00 O +TER 75 ARG A 4 +END diff --git a/4AA-large/train/LTQP-traj-arrays.npz b/4AA-large/train/LTQP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e5223716ea14bdbcfdc6b48b84e929f2745d9315 --- /dev/null +++ b/4AA-large/train/LTQP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f14b7a7c318c5d2981afadbb7d06ce15e49834777772ac6e953b618dd16854c6 +size 112316185 diff --git a/4AA-large/train/LTQP-traj-state0.pdb b/4AA-large/train/LTQP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..467381386140b0580354ba95d5d2d1ac2d90c2a9 --- /dev/null +++ b/4AA-large/train/LTQP-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.508 1.294 0.847 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.622 1.429 -0.972 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 47 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 48 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 49 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 50 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 51 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 55 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 56 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 57 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 58 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 59 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 60 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 61 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 62 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 63 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 64 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 65 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 66 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 67 OXT PRO A 4 15.666 7.080 1.225 1.00 0.00 O +TER 68 PRO A 4 +END diff --git a/4AA-large/train/LTRN-traj-arrays.npz b/4AA-large/train/LTRN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2cdfe9460adc39c3249065606152358ccf1eeaea --- /dev/null +++ b/4AA-large/train/LTRN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bed4aa6039985fb4dac057ae87b744f11d73adfdf5a5a65a0bcda75916fa7e4d +size 123946638 diff --git a/4AA-large/train/LTRN-traj-state0.pdb b/4AA-large/train/LTRN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cc9f630c9f52890b694d2cf55ccf60c776e5218f --- /dev/null +++ b/4AA-large/train/LTRN-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.503 1.306 0.846 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.629 1.436 -0.977 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 50 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 51 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 52 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 53 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 54 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 55 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 56 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 57 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 58 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 68 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 69 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 70 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 71 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 72 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT ASN A 4 15.664 9.065 0.046 1.00 0.00 O +TER 75 ASN A 4 +END diff --git a/4AA-large/train/LTWR-traj-arrays.npz b/4AA-large/train/LTWR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fb0f85b6adede1847df1f50996be81dd483918b5 --- /dev/null +++ b/4AA-large/train/LTWR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:29c650dc82d91716f5cef75f3c410c31774695be6f08627a10caa5d8f3e83bec +size 140666696 diff --git a/4AA-large/train/LTWR-traj-state0.pdb b/4AA-large/train/LTWR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c4bd590e2c9e1d050be2fbbc0c2b251eba9b34c7 --- /dev/null +++ b/4AA-large/train/LTWR-traj-state0.pdb @@ -0,0 +1,87 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.514 1.293 0.854 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.619 1.427 -0.969 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 44 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 45 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 46 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 47 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 48 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 49 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 50 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 51 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 52 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 53 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 54 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 55 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 56 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 57 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 58 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 68 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 69 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 70 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 71 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 72 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 73 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 74 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 75 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 76 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 77 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 78 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 79 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 80 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 81 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 82 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 83 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 84 OXT ARG A 4 15.667 9.049 0.063 1.00 0.00 O +TER 85 ARG A 4 +END diff --git a/4AA-large/train/LVDE-traj-arrays.npz b/4AA-large/train/LVDE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2023d398e41266879e8d35df639d9f3e154e3121 --- /dev/null +++ b/4AA-large/train/LVDE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:58b1a73e9c44d1ead2529b39053522c37982806fc4742d792ed41524306277f9 +size 109061357 diff --git a/4AA-large/train/LVDE-traj-state0.pdb b/4AA-large/train/LVDE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dcc72649ebe2342cb907ebdbc684529bbf2f5780 --- /dev/null +++ b/4AA-large/train/LVDE-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.641 1.436 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.495 1.295 0.835 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 46 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 47 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 48 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 60 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 61 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 62 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 63 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT GLU A 4 15.666 9.056 0.049 1.00 0.00 O +TER 66 GLU A 4 +END diff --git a/4AA-large/train/LVDQ-traj-arrays.npz b/4AA-large/train/LVDQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..836125d1d35512df3d4e0c885309c8f37cf77e8a --- /dev/null +++ b/4AA-large/train/LVDQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dd47dc40aad31b344109b782e5d8da2530e75195a620ffdc4a4e553baf3c14c5 +size 112384874 diff --git a/4AA-large/train/LVDQ-traj-state0.pdb b/4AA-large/train/LVDQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..081bd138f51fb2155959c134a59468cf6283288f --- /dev/null +++ b/4AA-large/train/LVDQ-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.639 1.430 -0.983 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.499 1.299 0.840 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 46 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 47 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 48 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 61 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 62 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 63 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 64 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 65 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT GLN A 4 15.666 9.056 0.048 1.00 0.00 O +TER 68 GLN A 4 +END diff --git a/4AA-large/train/LVKK-traj-arrays.npz b/4AA-large/train/LVKK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f71f495aebbfb1409dcc98872bc6037b1e06da19 --- /dev/null +++ b/4AA-large/train/LVKK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c83d823de7484a92d9f8ac8abab6aea1d0c9fb2b96d146288bc67f3d3e2acc06 +size 137325489 diff --git a/4AA-large/train/LVKK-traj-state0.pdb b/4AA-large/train/LVKK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a0bd1eaaf041bd615022fbea01374de896b5133c --- /dev/null +++ b/4AA-large/train/LVKK-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.637 1.431 -0.982 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.499 1.299 0.840 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 49 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 52 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 53 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 54 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 55 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 56 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 57 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 58 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 68 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 69 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 70 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 71 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 72 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 73 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 74 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 75 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 76 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 77 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 78 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 79 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 80 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 81 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 82 OXT LYS A 4 15.666 9.051 0.042 1.00 0.00 O +TER 83 LYS A 4 +END diff --git a/4AA-large/train/LVKS-traj-arrays.npz b/4AA-large/train/LVKS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..56021237ef5e6a7dc0ac48c9d424a1e09e8bda6e --- /dev/null +++ b/4AA-large/train/LVKS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ea71e42cd04df05095b12b6171d2d7761077cb1d5556bb5b3c6e6bbefbaa0485 +size 118986129 diff --git a/4AA-large/train/LVKS-traj-state0.pdb b/4AA-large/train/LVKS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..356d292d73e95d83e6769f8a0e7669d37b9a964f --- /dev/null +++ b/4AA-large/train/LVKS-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.639 1.431 -0.984 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.496 1.299 0.837 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 49 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 52 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 53 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 54 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 55 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 56 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 57 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 58 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 68 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 69 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT SER A 4 15.666 9.049 0.030 1.00 0.00 O +TER 72 SER A 4 +END diff --git a/4AA-large/train/LVSN-traj-arrays.npz b/4AA-large/train/LVSN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eab4eea21d64c41fb7d7c8795b5091d1d3e4cbf0 --- /dev/null +++ b/4AA-large/train/LVSN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e185a1586ebb66a41ad81225ad031339ef3d60d37c1df217b5bccf725f0ebff6 +size 105752281 diff --git a/4AA-large/train/LVSN-traj-state0.pdb b/4AA-large/train/LVSN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7751e1268f421f219b087fa7f840320b2c2c946a --- /dev/null +++ b/4AA-large/train/LVSN-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.497 1.298 0.838 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.633 1.424 -0.979 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 46 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 47 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 57 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 58 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 59 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 60 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 61 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ASN A 4 15.664 9.064 0.066 1.00 0.00 O +TER 64 ASN A 4 +END diff --git a/4AA-large/train/LVSS-traj-arrays.npz b/4AA-large/train/LVSS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c14ec92d0135faef932b69888911b433235fddde --- /dev/null +++ b/4AA-large/train/LVSS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dad886dea2bf3e25403c31ae5852e25ac826e97b181cb46ea459ac02c5b3e8b2 +size 100741205 diff --git a/4AA-large/train/LVSS-traj-state0.pdb b/4AA-large/train/LVSS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..566378b3351cbd642db42e99030ce70d4ed6b942 --- /dev/null +++ b/4AA-large/train/LVSS-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.632 1.434 -0.979 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.501 1.301 0.843 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 46 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 47 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 57 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 58 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT SER A 4 15.666 9.048 0.046 1.00 0.00 O +TER 61 SER A 4 +END diff --git a/4AA-large/train/LWGA-traj-arrays.npz b/4AA-large/train/LWGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..67bc4832d271fdc2ac3a9622ecfc58df80e510f0 --- /dev/null +++ b/4AA-large/train/LWGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d00fdfb7fe7e43ca30380df258c2caee219dd4d4324eb0302682f3de8585b25d +size 105831684 diff --git a/4AA-large/train/LWGA-traj-state0.pdb b/4AA-large/train/LWGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4cd50c8cb90320bbcba3861b9404f5d8772781d2 --- /dev/null +++ b/4AA-large/train/LWGA-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.643 1.439 -0.987 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.496 1.295 0.835 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 31 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 32 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 33 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 34 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 35 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 36 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 37 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 38 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 39 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 40 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 41 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 42 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 43 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 44 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 51 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 52 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 53 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 54 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 55 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 56 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 57 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 58 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 59 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 60 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 61 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 62 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 63 OXT ALA A 4 15.694 8.966 0.021 1.00 0.00 O +TER 64 ALA A 4 +END diff --git a/4AA-large/train/LWRL-traj-arrays.npz b/4AA-large/train/LWRL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cb2946326ac3e52a9d8f56b05d6c1ef02b0c3636 --- /dev/null +++ b/4AA-large/train/LWRL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3ccff2945d2a90ebbb86ee6bf3925f0dd80bf2c7831f168620bf4898d339c020 +size 148956987 diff --git a/4AA-large/train/LWRL-traj-state0.pdb b/4AA-large/train/LWRL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a4d894276b3ef55296501a76d5e2f8a2ef380157 --- /dev/null +++ b/4AA-large/train/LWRL-traj-state0.pdb @@ -0,0 +1,92 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.651 1.431 -0.993 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.491 1.298 0.832 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 31 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 32 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 33 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 34 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 35 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 36 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 37 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 38 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 39 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 40 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 41 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 42 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 43 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 44 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 54 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 55 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 56 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 57 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 59 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 60 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 61 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 62 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 63 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 64 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 65 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 66 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 67 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 68 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 69 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 70 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 71 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 72 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 73 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 74 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 75 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 76 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 77 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 78 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 79 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 80 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 81 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 82 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 83 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 84 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 85 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 86 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 87 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 88 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 89 OXT LEU A 4 15.667 9.065 0.033 1.00 0.00 O +TER 90 LEU A 4 +END diff --git a/4AA-large/train/LYEE-traj-arrays.npz b/4AA-large/train/LYEE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..81f07b8d07e439690b0c18a8626a1bf42b2ffec0 --- /dev/null +++ b/4AA-large/train/LYEE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e352e1779398887f348ab262ad03704e1102ea5184d4ad69fa433e993e546e30 +size 122405058 diff --git a/4AA-large/train/LYEE-traj-state0.pdb b/4AA-large/train/LYEE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7a635e3097a3b0c2e2a3ce1c78b17c0b22fd17b4 --- /dev/null +++ b/4AA-large/train/LYEE-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.300 0.835 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.644 1.432 -0.987 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 31 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 32 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 33 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 34 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 35 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 36 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 37 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 38 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 39 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 40 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 41 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 51 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 52 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 53 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 54 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 55 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 56 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 66 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 67 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 68 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 69 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 70 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 71 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT GLU A 4 15.666 9.054 0.053 1.00 0.00 O +TER 74 GLU A 4 +END diff --git a/4AA-large/train/LYRL-traj-arrays.npz b/4AA-large/train/LYRL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d2d061033b98ae1d492f9bc12357d61eb1378513 --- /dev/null +++ b/4AA-large/train/LYRL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5b9720d328621b68d352dc9ff418a2bd8e39dbc29d40375eedadbd00987011b6 +size 143973630 diff --git a/4AA-large/train/LYRL-traj-state0.pdb b/4AA-large/train/LYRL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7ee9ab25532dc4257e9dd8a624e910e079760edd --- /dev/null +++ b/4AA-large/train/LYRL-traj-state0.pdb @@ -0,0 +1,89 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.493 1.300 0.835 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.644 1.433 -0.988 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 31 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 32 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 33 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 34 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 35 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 36 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 37 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 38 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 39 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 40 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 41 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 51 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 53 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 54 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 55 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 57 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 58 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 59 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 60 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 61 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 62 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 63 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 64 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 65 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 66 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 67 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 68 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 69 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 70 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 71 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 72 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 73 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 74 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 75 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 76 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 77 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 78 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 79 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 80 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 81 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 82 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 83 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 84 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 85 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 86 OXT LEU A 4 15.667 9.063 0.034 1.00 0.00 O +TER 87 LEU A 4 +END diff --git a/4AA-large/train/MAEV-traj-arrays.npz b/4AA-large/train/MAEV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6197e72da3f5e05d237cafc3ef3fe22844e0dca1 --- /dev/null +++ b/4AA-large/train/MAEV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6f6c5661316f791b4e15dedfd6c6478c8be55c8e1e491cf32b0a1602e16707cb +size 102306605 diff --git a/4AA-large/train/MAEV-traj-state0.pdb b/4AA-large/train/MAEV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf78005a5c00c22756c228dfe36fefd555bc53aa --- /dev/null +++ b/4AA-large/train/MAEV-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.493 1.305 0.835 1.00 0.00 H +ATOM 3 H3 MET A 1 2.644 1.446 -0.989 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 38 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 39 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 40 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 41 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 42 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 43 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 52 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 53 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 54 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 55 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 57 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 58 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT VAL A 4 15.667 9.052 0.049 1.00 0.00 O +TER 62 VAL A 4 +END diff --git a/4AA-large/train/MAGG-traj-arrays.npz b/4AA-large/train/MAGG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d4a699f0965da844f7c97293253920268b38720d --- /dev/null +++ b/4AA-large/train/MAGG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:60ba8b37c5f5b162dd67472ee8cc6305e55ea3165d322ecc3d2b17d94b7fd70b +size 74085989 diff --git a/4AA-large/train/MAGG-traj-state0.pdb b/4AA-large/train/MAGG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e34f162c691c282267d09a41dc0772a9c969461 --- /dev/null +++ b/4AA-large/train/MAGG-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.647 1.443 -0.990 1.00 0.00 H +ATOM 3 H3 MET A 1 2.495 1.301 0.836 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 35 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 36 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 37 N GLY A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 38 H GLY A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 39 CA GLY A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 40 HA2 GLY A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 41 HA3 GLY A 4 14.200 7.114 -0.890 1.00 0.00 H +ATOM 42 C GLY A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 43 O GLY A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 44 OXT GLY A 4 15.675 8.971 0.000 1.00 0.00 O +TER 45 GLY A 4 +END diff --git a/4AA-large/train/MAKQ-traj-arrays.npz b/4AA-large/train/MAKQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8e8cf38d90adb07c1eb5ace59037a6b9311cdcf8 --- /dev/null +++ b/4AA-large/train/MAKQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c36ce683d7c439da693aa4f0081e2b05a3c99ed61683a13132df753d5e82182e +size 115648361 diff --git a/4AA-large/train/MAKQ-traj-state0.pdb b/4AA-large/train/MAKQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..83c2769974d318e8f249e0878a54a9ddce8b0661 --- /dev/null +++ b/4AA-large/train/MAKQ-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.495 1.305 0.836 1.00 0.00 H +ATOM 3 H3 MET A 1 2.644 1.444 -0.988 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 41 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 44 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 45 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 46 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 47 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 48 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 49 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 50 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 63 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 64 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 65 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 66 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 67 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT GLN A 4 15.666 9.052 0.045 1.00 0.00 O +TER 70 GLN A 4 +END diff --git a/4AA-large/train/MAST-traj-arrays.npz b/4AA-large/train/MAST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a1223cfbbf62d81e6a81ea6444c360155e1e59e6 --- /dev/null +++ b/4AA-large/train/MAST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:40a740bb61a591912c73ecf8d287e198a7f26b8bc4e8b97c5662d6033454d508 +size 92375202 diff --git a/4AA-large/train/MAST-traj-state0.pdb b/4AA-large/train/MAST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..92b532adcfcd6f9e85ddf21f60feac73f889b34e --- /dev/null +++ b/4AA-large/train/MAST-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.643 1.442 -0.988 1.00 0.00 H +ATOM 3 H3 MET A 1 2.494 1.309 0.836 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 38 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 39 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 47 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 48 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 49 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 50 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 51 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 52 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 53 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT THR A 4 15.667 9.040 0.033 1.00 0.00 O +TER 56 THR A 4 +END diff --git a/4AA-large/train/MAVK-traj-arrays.npz b/4AA-large/train/MAVK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..74d4562c22fcce2e860f81ecc7709d2e841c8d0f --- /dev/null +++ b/4AA-large/train/MAVK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:01f678a2a539e7d4802b0c73460a0d6cf2e17908d19e26e1775824a4d10ff404 +size 114021480 diff --git a/4AA-large/train/MAVK-traj-state0.pdb b/4AA-large/train/MAVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9680056446271ef41ad80e5aa615d1e1c5c1ebe0 --- /dev/null +++ b/4AA-large/train/MAVK-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.643 1.443 -0.988 1.00 0.00 H +ATOM 3 H3 MET A 1 2.492 1.306 0.834 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 37 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 38 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 39 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 40 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 43 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 56 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 57 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 58 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 59 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 60 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 61 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 62 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 63 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 64 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 65 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 66 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT LYS A 4 15.665 9.051 0.058 1.00 0.00 O +TER 69 LYS A 4 +END diff --git a/4AA-large/train/MAYF-traj-arrays.npz b/4AA-large/train/MAYF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c56577ea0c64049fb0147d261eaab8ede771a3c9 --- /dev/null +++ b/4AA-large/train/MAYF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c11510e0b31788cae4533c8efe57d32834a7eb81b3c77da7a37c84eb899ad47b +size 118935557 diff --git a/4AA-large/train/MAYF-traj-state0.pdb b/4AA-large/train/MAYF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..26d94d8dbe0dec3286a4557c4daac31ce87e2e10 --- /dev/null +++ b/4AA-large/train/MAYF-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.641 1.451 -0.986 1.00 0.00 H +ATOM 3 H3 MET A 1 2.495 1.310 0.838 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 38 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 39 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 40 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 41 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 42 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 43 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 44 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 45 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 46 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 47 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 48 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 49 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 59 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 60 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 61 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 62 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 63 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 64 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 65 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 66 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 67 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 68 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 69 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT PHE A 4 15.663 9.062 0.033 1.00 0.00 O +TER 72 PHE A 4 +END diff --git a/4AA-large/train/MCKT-traj-arrays.npz b/4AA-large/train/MCKT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d9afec612974795e614fc78f731a92efe222e727 --- /dev/null +++ b/4AA-large/train/MCKT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6313cc7bcbf1b46fd4bb54f99f7bf809d73f8bacde1b1c2982b372728f815a36 +size 112347798 diff --git a/4AA-large/train/MCKT-traj-state0.pdb b/4AA-large/train/MCKT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..18b52ebccb81fd8a6342ff7123c045fb78abf08a --- /dev/null +++ b/4AA-large/train/MCKT-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.490 1.304 0.832 1.00 0.00 H +ATOM 3 H3 MET A 1 2.641 1.447 -0.987 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 28 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 29 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 42 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 43 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 44 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 45 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 46 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 47 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 48 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 49 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 50 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 51 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 59 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 60 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 61 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 62 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 63 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 64 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 65 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT THR A 4 15.667 9.041 0.017 1.00 0.00 O +TER 68 THR A 4 +END diff --git a/4AA-large/train/MDFK-traj-arrays.npz b/4AA-large/train/MDFK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..30100c66fa0ebf13e8c2665330c705e747a32f00 --- /dev/null +++ b/4AA-large/train/MDFK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:60518f65ba4f2f5daa9197001a7d266d08f7d82ae9f630353900950b7f17c32c +size 124013455 diff --git a/4AA-large/train/MDFK-traj-state0.pdb b/4AA-large/train/MDFK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..67643f20f4b61162ca7638270fac569be3b1fd5c --- /dev/null +++ b/4AA-large/train/MDFK-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.646 1.443 -0.990 1.00 0.00 H +ATOM 3 H3 MET A 1 2.492 1.307 0.835 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 40 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 41 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 42 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 43 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 44 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 45 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 46 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 47 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 48 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 49 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 50 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 66 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 67 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 68 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 69 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 70 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 71 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 72 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT LYS A 4 15.667 9.053 0.025 1.00 0.00 O +TER 75 LYS A 4 +END diff --git a/4AA-large/train/MEEL-traj-arrays.npz b/4AA-large/train/MEEL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bf3148ab07186ad5f803e35f1278fec8e4862a52 --- /dev/null +++ b/4AA-large/train/MEEL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:911dd2effc0c4363a6e347870c5ef6fa1ccc2b614281ed19c9bd4d55b82401a4 +size 115701698 diff --git a/4AA-large/train/MEEL-traj-state0.pdb b/4AA-large/train/MEEL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e181fab2bca4326e20eb54d2b38191a129fe868b --- /dev/null +++ b/4AA-large/train/MEEL-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.635 1.441 -0.981 1.00 0.00 H +ATOM 3 H3 MET A 1 2.501 1.305 0.843 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 43 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 44 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 45 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 46 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 47 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 48 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 60 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 61 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 62 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 63 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 66 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT LEU A 4 15.666 9.063 0.043 1.00 0.00 O +TER 70 LEU A 4 +END diff --git a/4AA-large/train/MEFK-traj-arrays.npz b/4AA-large/train/MEFK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..62eca724d62054410db3fc918264aca62bfe1297 --- /dev/null +++ b/4AA-large/train/MEFK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7b3a32ae2c578781f369f3284a41a079ec18e0afff5cb7972fa77bd8e10e2df3 +size 129039982 diff --git a/4AA-large/train/MEFK-traj-state0.pdb b/4AA-large/train/MEFK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c9387f0540bd530850b7b8ebdf16658fc8c6c696 --- /dev/null +++ b/4AA-large/train/MEFK-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.494 1.307 0.836 1.00 0.00 H +ATOM 3 H3 MET A 1 2.651 1.448 -0.993 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 43 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 44 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 45 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 46 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 47 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 48 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 49 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 50 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 51 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 52 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 53 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 68 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 69 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 70 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 71 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 72 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 73 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 74 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 75 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT LYS A 4 15.667 9.053 0.025 1.00 0.00 O +TER 78 LYS A 4 +END diff --git a/4AA-large/train/MEGA-traj-arrays.npz b/4AA-large/train/MEGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..190d106b0906d4f0c597e3d561474b5a750d80b0 --- /dev/null +++ b/4AA-large/train/MEGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:01073f4b3a60a227c391c7dce036d7a584e75a0acb310220d33d6428b172e941 +size 87483588 diff --git a/4AA-large/train/MEGA-traj-state0.pdb b/4AA-large/train/MEGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..defbe3578db6c16c5454598f3bfc0147117ef752 --- /dev/null +++ b/4AA-large/train/MEGA-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.493 1.312 0.837 1.00 0.00 H +ATOM 3 H3 MET A 1 2.642 1.447 -0.987 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 40 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 41 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 42 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 43 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 44 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 45 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 46 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 50 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 51 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 52 OXT ALA A 4 15.694 8.963 0.022 1.00 0.00 O +TER 53 ALA A 4 +END diff --git a/4AA-large/train/MESS-traj-arrays.npz b/4AA-large/train/MESS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d43fafebb6ef782335bbe025ef7b596f464868c0 --- /dev/null +++ b/4AA-large/train/MESS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d5b0650f9af413686629211f7cc5894c678dc9c881eaaa0a5b4a74bc05808765 +size 95781360 diff --git a/4AA-large/train/MESS-traj-state0.pdb b/4AA-large/train/MESS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..592446239040665ba5423a2a755c4186eaddc7ca --- /dev/null +++ b/4AA-large/train/MESS-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.497 1.306 0.839 1.00 0.00 H +ATOM 3 H3 MET A 1 2.637 1.444 -0.983 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 43 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 44 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 54 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 55 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT SER A 4 15.666 9.048 0.047 1.00 0.00 O +TER 58 SER A 4 +END diff --git a/4AA-large/train/MEVA-traj-arrays.npz b/4AA-large/train/MEVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..da44e784f6aa2f81d9153012a8c8418a32cb5df2 --- /dev/null +++ b/4AA-large/train/MEVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7c2e52706b0f73758ed229426824398fbd25298dac8d4123f8b0a043cfac88b4 +size 102444797 diff --git a/4AA-large/train/MEVA-traj-state0.pdb b/4AA-large/train/MEVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..380a109826a63bda9ff1561380594fac93628884 --- /dev/null +++ b/4AA-large/train/MEVA-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-15 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.494 1.307 0.837 1.00 0.00 H +ATOM 3 H3 MET A 1 2.641 1.444 -0.986 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 42 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 43 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 44 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 45 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 48 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 58 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ALA A 4 15.666 9.033 0.015 1.00 0.00 O +TER 62 ALA A 4 +END diff --git a/4AA-large/train/MFKH-traj-arrays.npz b/4AA-large/train/MFKH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f280301c74cd7cead49a9aed501b171f4781c5a5 --- /dev/null +++ b/4AA-large/train/MFKH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:be3e6cd0dc1dc1979c67cd75023b5cc650401fa3507fab58786ea71f7da44e32 +size 132367938 diff --git a/4AA-large/train/MFKH-traj-state0.pdb b/4AA-large/train/MFKH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..124704891e876a9e9c70547ae0c6dbbbbff29a77 --- /dev/null +++ b/4AA-large/train/MFKH-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-15 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.637 1.444 -0.984 1.00 0.00 H +ATOM 3 H3 MET A 1 2.494 1.297 0.834 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 29 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 30 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 31 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 32 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 33 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 34 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 35 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 36 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 37 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 38 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 52 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 53 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 54 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 55 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 56 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 57 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 58 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 59 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 60 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 69 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 70 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 71 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 72 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 73 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 74 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 75 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 76 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 77 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT HIS A 4 15.663 9.062 0.063 1.00 0.00 O +TER 80 HIS A 4 +END diff --git a/4AA-large/train/MGVT-traj-arrays.npz b/4AA-large/train/MGVT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5c1be9853e80d52381f45070afeeb7496736a839 --- /dev/null +++ b/4AA-large/train/MGVT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:02c6cc9949def20fb9519c253cdcc53e42ab4eefa48ebc91213c2c09bf4c139a +size 95688742 diff --git a/4AA-large/train/MGVT-traj-state0.pdb b/4AA-large/train/MGVT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..36110ff88b2ef87c4ecabd50729692a888be645e --- /dev/null +++ b/4AA-large/train/MGVT-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.496 1.301 0.837 1.00 0.00 H +ATOM 3 H3 MET A 1 2.648 1.448 -0.991 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N VAL A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H VAL A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA VAL A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA VAL A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB VAL A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB VAL A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 3 10.153 6.770 2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 3 11.235 6.636 2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 3 9.865 7.344 3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 3 9.667 5.795 2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 3 10.116 9.457 2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 41 C VAL A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 42 O VAL A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 43 N THR A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 44 H THR A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 45 CA THR A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 46 HA THR A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 47 CB THR A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 48 HB THR A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 49 CG2 THR A 4 13.871 5.597 -1.244 1.00 0.00 C +ATOM 50 HG21 THR A 4 12.782 5.568 -1.271 1.00 0.00 H +ATOM 51 HG22 THR A 4 14.270 5.093 -2.125 1.00 0.00 H +ATOM 52 HG23 THR A 4 14.226 5.092 -0.346 1.00 0.00 H +ATOM 53 OG1 THR A 4 13.876 7.710 -2.411 1.00 0.00 O +ATOM 54 HG1 THR A 4 14.227 7.266 -3.187 1.00 0.00 H +ATOM 55 C THR A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 56 O THR A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 57 OXT THR A 4 15.603 9.138 0.032 1.00 0.00 O +TER 58 THR A 4 +END diff --git a/4AA-large/train/MIAQ-traj-arrays.npz b/4AA-large/train/MIAQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d6b6779c97f86bac83e85f1dcd5496b04ca9834f --- /dev/null +++ b/4AA-large/train/MIAQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1fc89ad03ef42f5d0dd0d536f632f723d07a0d8805d5a5a02a1c12ec684eb052 +size 110764012 diff --git a/4AA-large/train/MIAQ-traj-state0.pdb b/4AA-large/train/MIAQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ad97c1782e96a3131ae3da97fe8ad5adff62e3f5 --- /dev/null +++ b/4AA-large/train/MIAQ-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.498 1.305 0.840 1.00 0.00 H +ATOM 3 H3 MET A 1 2.636 1.443 -0.983 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 25 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 26 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 27 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 28 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 29 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 30 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 31 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 32 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 33 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 34 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 35 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 36 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 37 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 46 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 60 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 61 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 62 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 63 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 64 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT GLN A 4 15.665 9.050 0.066 1.00 0.00 O +TER 67 GLN A 4 +END diff --git a/4AA-large/train/MKES-traj-arrays.npz b/4AA-large/train/MKES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b0dc4ec02bf983fb52161b66cc8aa24dcc57e23d --- /dev/null +++ b/4AA-large/train/MKES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3eb525eedbf6f6fbd7da337823ae240bd5f1430960c185c6bf71a57c79a889fd +size 114041765 diff --git a/4AA-large/train/MKES-traj-state0.pdb b/4AA-large/train/MKES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..814f40db324c331b3128d2028259aa5b1afc3642 --- /dev/null +++ b/4AA-large/train/MKES-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.493 1.307 0.836 1.00 0.00 H +ATOM 3 H3 MET A 1 2.636 1.445 -0.983 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 36 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 40 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 50 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 51 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 52 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 53 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 54 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 55 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 65 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 66 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT SER A 4 15.666 9.049 0.037 1.00 0.00 O +TER 69 SER A 4 +END diff --git a/4AA-large/train/MKQS-traj-arrays.npz b/4AA-large/train/MKQS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6f060e8fe35d8e03d24b5e6c195fd577d2b6a59a --- /dev/null +++ b/4AA-large/train/MKQS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:39b46886e8d6392c54d7d5059fac8c186a62e19e4c4678b5b255093373a02727 +size 117374172 diff --git a/4AA-large/train/MKQS-traj-state0.pdb b/4AA-large/train/MKQS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5cfe314f58baa7b8b3b33272e69af5baa8b90d0e --- /dev/null +++ b/4AA-large/train/MKQS-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.645 1.438 -0.988 1.00 0.00 H +ATOM 3 H3 MET A 1 2.493 1.303 0.835 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 36 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 40 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 53 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 54 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 55 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 56 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 57 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 67 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 68 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT SER A 4 15.666 9.049 0.032 1.00 0.00 O +TER 71 SER A 4 +END diff --git a/4AA-large/train/MLSR-traj-arrays.npz b/4AA-large/train/MLSR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7f074d429c48fb30ad00a14208dbad7b9072ddda --- /dev/null +++ b/4AA-large/train/MLSR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:547b83c574c6bf1c5a71f3dc01c9107865d5b80cf8fdc9f6c54a8e293292e795 +size 124089930 diff --git a/4AA-large/train/MLSR-traj-state0.pdb b/4AA-large/train/MLSR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f758cdcfb7e50184febcca5a7a0802d5e7a6c982 --- /dev/null +++ b/4AA-large/train/MLSR-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.639 1.448 -0.986 1.00 0.00 H +ATOM 3 H3 MET A 1 2.491 1.309 0.834 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 30 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 31 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 32 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 33 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 36 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 47 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 48 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 64 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 65 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 66 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 67 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 68 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 69 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 70 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 71 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 72 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT ARG A 4 15.665 9.051 0.060 1.00 0.00 O +TER 75 ARG A 4 +END diff --git a/4AA-large/train/MLTM-traj-arrays.npz b/4AA-large/train/MLTM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..73f3b0a956a2ae612e4cf4d0e1ced2baf4e6bd4c --- /dev/null +++ b/4AA-large/train/MLTM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bf146702220d660b1a0a798dc105eb981910d1d9bdfe549d1a892b1b3136b3d2 +size 117397868 diff --git a/4AA-large/train/MLTM-traj-state0.pdb b/4AA-large/train/MLTM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e2a8a2cb82d0dfea86651bb7fae4eaddb6bc089d --- /dev/null +++ b/4AA-large/train/MLTM-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.496 1.300 0.837 1.00 0.00 H +ATOM 3 H3 MET A 1 2.641 1.438 -0.985 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 30 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 31 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 32 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 33 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 36 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 45 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 46 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 47 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 48 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 49 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 50 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 51 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 64 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 65 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 66 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 67 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 68 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT MET A 4 15.665 9.048 0.059 1.00 0.00 O +TER 71 MET A 4 +END diff --git a/4AA-large/train/MNCL-traj-arrays.npz b/4AA-large/train/MNCL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..40ad2b1aa2e3741ee54dcaba61b5992042b2ce04 --- /dev/null +++ b/4AA-large/train/MNCL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0318aca526611b07dcf44c0c7545884558631b57c0304cb9d67dcde9cf0d06bd +size 107397273 diff --git a/4AA-large/train/MNCL-traj-state0.pdb b/4AA-large/train/MNCL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c642b1be1ae2982e0b510e1d08197ba185988f60 --- /dev/null +++ b/4AA-large/train/MNCL-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.492 1.304 0.833 1.00 0.00 H +ATOM 3 H3 MET A 1 2.642 1.444 -0.987 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 28 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 29 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 30 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 31 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 32 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 42 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 43 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 55 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 56 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 57 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 58 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 59 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 60 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 61 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT LEU A 4 15.666 9.062 0.051 1.00 0.00 O +TER 65 LEU A 4 +END diff --git a/4AA-large/train/MNGL-traj-arrays.npz b/4AA-large/train/MNGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..295d6e9f22449defcbadd536f7c711140b7df39c --- /dev/null +++ b/4AA-large/train/MNGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:643366f6332cfbb3e09a709d943fd819d0d414cf99f5f1dda7d19df33a818092 +size 100773670 diff --git a/4AA-large/train/MNGL-traj-state0.pdb b/4AA-large/train/MNGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f955141f92b74ecab9984c8648e7b8c1c961c7de --- /dev/null +++ b/4AA-large/train/MNGL-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.642 1.445 -0.987 1.00 0.00 H +ATOM 3 H3 MET A 1 2.495 1.305 0.837 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 28 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 29 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 30 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 31 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 32 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 39 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 40 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 41 N LEU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 42 H LEU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 43 CA LEU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 44 HA LEU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 45 CB LEU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 48 CG LEU A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 49 HG LEU A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 4 16.387 6.200 0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 4 16.026 5.171 0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 4 17.476 6.201 0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 4 16.001 6.712 0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 4 17.538 6.201 -2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 58 C LEU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 59 O LEU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 60 OXT LEU A 4 15.694 8.991 0.058 1.00 0.00 O +TER 61 LEU A 4 +END diff --git a/4AA-large/train/MPWF-traj-arrays.npz b/4AA-large/train/MPWF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ff8fa890a5a1e0bac1bf79a42010f94d5c31276d --- /dev/null +++ b/4AA-large/train/MPWF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6c4f7cc302fe0070167fff8bffc31d0e8e598c905d01fda16c7cbe80a28fed36 +size 130687167 diff --git a/4AA-large/train/MPWF-traj-state0.pdb b/4AA-large/train/MPWF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c5ca0a6aa425bdcfd12f0fba1b1df972e0c17fb3 --- /dev/null +++ b/4AA-large/train/MPWF-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.488 1.305 0.830 1.00 0.00 H +ATOM 3 H3 MET A 1 2.642 1.432 -0.987 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 22 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 23 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 24 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 25 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 26 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 27 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 28 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 29 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 30 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 31 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 32 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 33 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 34 N TRP A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 35 H TRP A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 36 CA TRP A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 37 HA TRP A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 38 CB TRP A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 39 HB2 TRP A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 40 HB3 TRP A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 41 CG TRP A 3 10.461 0.333 3.787 1.00 0.00 C +ATOM 42 CD1 TRP A 3 10.337 -0.967 4.087 1.00 0.00 C +ATOM 43 HD1 TRP A 3 9.730 -1.617 3.457 1.00 0.00 H +ATOM 44 NE1 TRP A 3 11.105 -1.198 5.271 1.00 0.00 N +ATOM 45 HE1 TRP A 3 11.205 -2.086 5.741 1.00 0.00 H +ATOM 46 CE2 TRP A 3 11.657 -0.071 5.648 1.00 0.00 C +ATOM 47 CZ2 TRP A 3 12.486 0.155 6.753 1.00 0.00 C +ATOM 48 HZ2 TRP A 3 12.742 -0.668 7.420 1.00 0.00 H +ATOM 49 CH2 TRP A 3 12.937 1.459 6.919 1.00 0.00 C +ATOM 50 HH2 TRP A 3 13.587 1.708 7.758 1.00 0.00 H +ATOM 51 CZ3 TRP A 3 12.583 2.433 6.054 1.00 0.00 C +ATOM 52 HZ3 TRP A 3 12.946 3.450 6.201 1.00 0.00 H +ATOM 53 CE3 TRP A 3 11.745 2.182 4.948 1.00 0.00 C +ATOM 54 HE3 TRP A 3 11.480 2.993 4.270 1.00 0.00 H +ATOM 55 CD2 TRP A 3 11.291 0.868 4.780 1.00 0.00 C +ATOM 56 C TRP A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 57 O TRP A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 58 N PHE A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 59 H PHE A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 60 CA PHE A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 61 HA PHE A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 62 CB PHE A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 63 HB2 PHE A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 64 HB3 PHE A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 65 CG PHE A 4 15.802 3.853 3.553 1.00 0.00 C +ATOM 66 CD1 PHE A 4 16.357 5.138 3.563 1.00 0.00 C +ATOM 67 HD1 PHE A 4 15.707 6.013 3.542 1.00 0.00 H +ATOM 68 CE1 PHE A 4 17.747 5.300 3.602 1.00 0.00 C +ATOM 69 HE1 PHE A 4 18.179 6.301 3.609 1.00 0.00 H +ATOM 70 CZ PHE A 4 18.582 4.177 3.630 1.00 0.00 C +ATOM 71 HZ PHE A 4 19.664 4.303 3.659 1.00 0.00 H +ATOM 72 CE2 PHE A 4 18.027 2.892 3.620 1.00 0.00 C +ATOM 73 HE2 PHE A 4 18.677 2.017 3.642 1.00 0.00 H +ATOM 74 CD2 PHE A 4 16.637 2.730 3.582 1.00 0.00 C +ATOM 75 HD2 PHE A 4 16.205 1.729 3.574 1.00 0.00 H +ATOM 76 C PHE A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 77 O PHE A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 78 OXT PHE A 4 15.655 1.566 4.721 1.00 0.00 O +TER 79 PHE A 4 +END diff --git a/4AA-large/train/MQPI-traj-arrays.npz b/4AA-large/train/MQPI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fbe75f010552f6970d2aefd73d41a6675a053162 --- /dev/null +++ b/4AA-large/train/MQPI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f47a092cb28939c71c74fc87b3baf5bbca0d4eaaf04fe23db40f00fe8928928e +size 117465495 diff --git a/4AA-large/train/MQPI-traj-state0.pdb b/4AA-large/train/MQPI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c64b50a79313cd69a7b7b4a36e28a1c97883d12f --- /dev/null +++ b/4AA-large/train/MQPI-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.496 1.305 0.837 1.00 0.00 H +ATOM 3 H3 MET A 1 2.643 1.447 -0.987 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 31 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 32 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 33 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 34 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 35 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 39 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 40 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 41 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 42 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 43 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 44 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 45 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 46 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 47 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 48 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 49 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 50 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 51 N ILE A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 52 H ILE A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 53 CA ILE A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 54 HA ILE A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 55 CB ILE A 4 8.641 9.861 -2.587 1.00 0.00 C +ATOM 56 HB ILE A 4 8.055 8.945 -2.671 1.00 0.00 H +ATOM 57 CG2 ILE A 4 8.252 10.597 -1.309 1.00 0.00 C +ATOM 58 HG21 ILE A 4 8.837 11.513 -1.224 1.00 0.00 H +ATOM 59 HG22 ILE A 4 7.191 10.845 -1.341 1.00 0.00 H +ATOM 60 HG23 ILE A 4 8.449 9.959 -0.447 1.00 0.00 H +ATOM 61 CG1 ILE A 4 8.364 10.754 -3.792 1.00 0.00 C +ATOM 62 HG12 ILE A 4 8.949 11.670 -3.708 1.00 0.00 H +ATOM 63 HG13 ILE A 4 8.642 10.228 -4.705 1.00 0.00 H +ATOM 64 CD1 ILE A 4 6.880 11.101 -3.837 1.00 0.00 C +ATOM 65 HD11 ILE A 4 6.601 11.627 -2.924 1.00 0.00 H +ATOM 66 HD12 ILE A 4 6.681 11.739 -4.698 1.00 0.00 H +ATOM 67 HD13 ILE A 4 6.294 10.185 -3.921 1.00 0.00 H +ATOM 68 C ILE A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 69 O ILE A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 70 OXT ILE A 4 10.714 11.498 -3.529 1.00 0.00 O +TER 71 ILE A 4 +END diff --git a/4AA-large/train/MQVK-traj-arrays.npz b/4AA-large/train/MQVK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c0c798b1b7900b77960fc46a7bd627946c440f7b --- /dev/null +++ b/4AA-large/train/MQVK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1051fdb9b44aabb46211416c1662574ed3641d7ec490145a8f558d80e1b2ca0c +size 125762124 diff --git a/4AA-large/train/MQVK-traj-state0.pdb b/4AA-large/train/MQVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..be95abb188392ee8427ae25c126d29e2e0bc869b --- /dev/null +++ b/4AA-large/train/MQVK-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-15 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.654 1.437 -0.995 1.00 0.00 H +ATOM 3 H3 MET A 1 2.479 1.305 0.821 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 31 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 32 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 33 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 34 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 35 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 44 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 45 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 46 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 47 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 50 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 67 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 68 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 69 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 70 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 71 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 72 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 73 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LYS A 4 15.665 9.051 0.058 1.00 0.00 O +TER 76 LYS A 4 +END diff --git a/4AA-large/train/MRNS-traj-arrays.npz b/4AA-large/train/MRNS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e92c7f4b76c0341fc29da4a84336bf156634ca6e --- /dev/null +++ b/4AA-large/train/MRNS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:59d951d713e9afa090120e505552b58627368a16758c48325a7cb7ac9ccf427e +size 115776232 diff --git a/4AA-large/train/MRNS-traj-state0.pdb b/4AA-large/train/MRNS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cb5e17668fe474ae665b847c2eec788fd2f04afe --- /dev/null +++ b/4AA-large/train/MRNS-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.495 1.304 0.836 1.00 0.00 H +ATOM 3 H3 MET A 1 2.641 1.443 -0.986 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 34 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 35 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 36 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 37 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 38 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 39 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 40 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 41 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 42 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 52 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 53 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 54 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 55 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 56 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 66 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 67 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT SER A 4 15.666 9.053 0.037 1.00 0.00 O +TER 70 SER A 4 +END diff --git a/4AA-large/train/MTHH-traj-arrays.npz b/4AA-large/train/MTHH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d55df738f141509c09448e95d3cf5f15e399ae78 --- /dev/null +++ b/4AA-large/train/MTHH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0a3f85efd426b2346a1b9c89de13e46246f3f103d59b0ec24625bec2c9a6bb51 +size 114007090 diff --git a/4AA-large/train/MTHH-traj-state0.pdb b/4AA-large/train/MTHH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6bbcc198cf4efeaa83720c503ed4872fdd7603c5 --- /dev/null +++ b/4AA-large/train/MTHH-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.633 1.444 -0.980 1.00 0.00 H +ATOM 3 H3 MET A 1 2.498 1.308 0.842 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 27 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 28 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 29 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 30 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 31 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 32 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 42 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 43 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 44 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 45 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 46 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 47 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 48 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 49 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 59 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 60 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 61 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 62 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 63 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 64 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 65 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 66 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT HIS A 4 15.663 9.065 0.046 1.00 0.00 O +TER 69 HIS A 4 +END diff --git a/4AA-large/train/MTTY-traj-arrays.npz b/4AA-large/train/MTTY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1f8df5464897f338648372ebcd0abbdd2f01b090 --- /dev/null +++ b/4AA-large/train/MTTY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:92109c63c3c65189c6dd88f8f11b8e9695ef8690e6075f7bb75df9d59636d597 +size 115700666 diff --git a/4AA-large/train/MTTY-traj-state0.pdb b/4AA-large/train/MTTY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..72fad174a91ade9f3ec7ff01968fbe50949e7baf --- /dev/null +++ b/4AA-large/train/MTTY-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.488 1.310 0.831 1.00 0.00 H +ATOM 3 H3 MET A 1 2.641 1.449 -0.986 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 27 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 28 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 29 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 30 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 31 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 32 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 40 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 41 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 42 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 43 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 44 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 45 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 46 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 56 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 57 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 58 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 59 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 60 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 61 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 62 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 63 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 64 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 65 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 66 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 67 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT TYR A 4 15.661 9.064 0.074 1.00 0.00 O +TER 70 TYR A 4 +END diff --git a/4AA-large/train/MVDG-traj-arrays.npz b/4AA-large/train/MVDG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2c5f54d959a34ba9225c3cfaddf7605f8635e149 --- /dev/null +++ b/4AA-large/train/MVDG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:58a5295238be1709e423e56587498847199554e928962d9090fe869fe52c491f +size 92364307 diff --git a/4AA-large/train/MVDG-traj-state0.pdb b/4AA-large/train/MVDG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..771eeea83857a5370f457bfbc17fe18bf709dbab --- /dev/null +++ b/4AA-large/train/MVDG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.639 1.445 -0.985 1.00 0.00 H +ATOM 3 H3 MET A 1 2.497 1.304 0.839 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 44 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 45 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 46 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.647 9.046 -0.019 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-large/train/MVWA-traj-arrays.npz b/4AA-large/train/MVWA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7f9d4479214fd249fe86f16ba0029650a66c8d60 --- /dev/null +++ b/4AA-large/train/MVWA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:82075b946260950bdfdb5365e8729fc6208d7273a0d708b9ef5e02320a97537a +size 117297614 diff --git a/4AA-large/train/MVWA-traj-state0.pdb b/4AA-large/train/MVWA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fcc2bda8cb3fecb270130a9da89089699652869d --- /dev/null +++ b/4AA-large/train/MVWA-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.632 1.455 -0.981 1.00 0.00 H +ATOM 3 H3 MET A 1 2.496 1.302 0.837 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 44 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 45 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 46 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 47 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 48 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 49 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 50 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 51 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 52 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 53 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 54 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 55 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 56 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 57 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 58 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 67 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ALA A 4 15.668 9.031 0.020 1.00 0.00 O +TER 71 ALA A 4 +END diff --git a/4AA-large/train/NALD-traj-arrays.npz b/4AA-large/train/NALD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..14002db061c824b0e3533d4c8b20c19afdf36003 --- /dev/null +++ b/4AA-large/train/NALD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7afddfd38a8de79890dc880906605ffebec824de48797f6af3964ca096d20f2d +size 97374679 diff --git a/4AA-large/train/NALD-traj-state0.pdb b/4AA-large/train/NALD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e1037f4062f90e0766f21faf307e1cdfc9c7f09c --- /dev/null +++ b/4AA-large/train/NALD-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.636 1.453 -0.984 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.500 1.301 0.840 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 54 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 55 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 56 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT ASP A 4 15.663 9.062 0.089 1.00 0.00 O +TER 59 ASP A 4 +END diff --git a/4AA-large/train/NCEQ-traj-arrays.npz b/4AA-large/train/NCEQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e5c261d1a9d0781bf075b654939cf9553f138522 --- /dev/null +++ b/4AA-large/train/NCEQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4fe00ce2767cb8de38fc648e544280c4f4156336b8e0647efda994b80f31edcc +size 100728213 diff --git a/4AA-large/train/NCEQ-traj-state0.pdb b/4AA-large/train/NCEQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..373a6466b7b3f8296e903909cc33817d8ee97996 --- /dev/null +++ b/4AA-large/train/NCEQ-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.481 1.303 0.822 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.655 1.448 -0.996 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 25 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 26 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 36 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 37 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 38 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 39 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 40 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 41 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 53 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 54 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 55 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 56 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 57 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 58 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT GLN A 4 15.666 9.053 0.052 1.00 0.00 O +TER 61 GLN A 4 +END diff --git a/4AA-large/train/NCRQ-traj-arrays.npz b/4AA-large/train/NCRQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..297868af802c48f85e66f23d0ebd6fbe0ea83bf7 --- /dev/null +++ b/4AA-large/train/NCRQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:88026096f4e7ec3d87a4693c0fe25380b33028e34d6342723eec05aa5ff3146a +size 115658134 diff --git a/4AA-large/train/NCRQ-traj-state0.pdb b/4AA-large/train/NCRQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cc1a067f4adf83735f3a437b7d9320d438004880 --- /dev/null +++ b/4AA-large/train/NCRQ-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.652 1.442 -0.993 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.494 1.307 0.837 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 25 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 26 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 39 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 40 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 41 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 42 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 43 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 44 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 45 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 46 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 47 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 48 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 49 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 50 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 63 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 64 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 65 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 66 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 67 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT GLN A 4 15.666 9.052 0.042 1.00 0.00 O +TER 70 GLN A 4 +END diff --git a/4AA-large/train/NDPL-traj-arrays.npz b/4AA-large/train/NDPL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..290832ee688eedd57651befcc9a89ec60af93bd9 --- /dev/null +++ b/4AA-large/train/NDPL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:adcb1441bfc145e280fb170f3383c6a196f8b68bd37897d2d3e0afa925eb04f4 +size 104165703 diff --git a/4AA-large/train/NDPL-traj-state0.pdb b/4AA-large/train/NDPL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b5e9f56d0a84bb394020780691e4ca07e445a631 --- /dev/null +++ b/4AA-large/train/NDPL-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.494 1.308 0.836 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.644 1.444 -0.988 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 25 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 26 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 27 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 31 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 32 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 33 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 34 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 35 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 36 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 37 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 38 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 39 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 40 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 41 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 42 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 43 N LEU A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 44 H LEU A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 45 CA LEU A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 46 HA LEU A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 47 CB LEU A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 48 HB2 LEU A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 49 HB3 LEU A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 50 CG LEU A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 51 HG LEU A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 52 CD1 LEU A 4 8.820 10.026 -5.103 1.00 0.00 C +ATOM 53 HD11 LEU A 4 8.222 9.119 -5.197 1.00 0.00 H +ATOM 54 HD12 LEU A 4 8.652 10.663 -5.972 1.00 0.00 H +ATOM 55 HD13 LEU A 4 9.875 9.761 -5.045 1.00 0.00 H +ATOM 56 CD2 LEU A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 57 HD21 LEU A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 58 HD22 LEU A 4 6.768 11.782 -4.787 1.00 0.00 H +ATOM 59 HD23 LEU A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 60 C LEU A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 61 O LEU A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 62 OXT LEU A 4 10.711 11.509 -3.520 1.00 0.00 O +TER 63 LEU A 4 +END diff --git a/4AA-large/train/NDQG-traj-arrays.npz b/4AA-large/train/NDQG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c3b0f078b6fd5128977af934405a88eb37022d9d --- /dev/null +++ b/4AA-large/train/NDQG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e7f9ce1dca7d8f2b8909e09a5de58d0c0c96489e89c7b4be0e33500075055c73 +size 89047831 diff --git a/4AA-large/train/NDQG-traj-state0.pdb b/4AA-large/train/NDQG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..54e01cd3cc820f2223514ed5dddcc1517a647c42 --- /dev/null +++ b/4AA-large/train/NDQG-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.645 1.446 -0.989 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.491 1.308 0.833 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 25 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 26 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 27 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 40 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 41 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 42 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 43 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 44 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 51 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 52 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 53 OXT GLY A 4 15.647 9.043 -0.020 1.00 0.00 O +TER 54 GLY A 4 +END diff --git a/4AA-large/train/NERV-traj-arrays.npz b/4AA-large/train/NERV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4bddd5463271a436e357514eab137ae255eb26ea --- /dev/null +++ b/4AA-large/train/NERV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5baa98a4352fd5ac7cccd8ff39b89b89c4b24131df134588d9946a679331cb89 +size 120655051 diff --git a/4AA-large/train/NERV-traj-state0.pdb b/4AA-large/train/NERV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..54a0b4de2d90466cc7010beb61ff5fc488fa511b --- /dev/null +++ b/4AA-large/train/NERV-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.645 1.446 -0.989 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.492 1.306 0.834 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 43 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 46 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 47 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 48 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 49 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 50 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 51 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 52 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 53 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 54 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 63 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 64 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 65 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 66 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 67 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 68 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 69 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 70 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT VAL A 4 15.667 9.051 0.040 1.00 0.00 O +TER 73 VAL A 4 +END diff --git a/4AA-large/train/NEWD-traj-arrays.npz b/4AA-large/train/NEWD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cba1b23639566db9ec6113b8626f4b7340e95845 --- /dev/null +++ b/4AA-large/train/NEWD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5565020641fdf2cf140024ee2351d0bbc6b668ac031f9334061e487635b9feac +size 114002922 diff --git a/4AA-large/train/NEWD-traj-state0.pdb b/4AA-large/train/NEWD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1e19dff91afe677481e933e3f1c4753b4afd036b --- /dev/null +++ b/4AA-large/train/NEWD-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.493 1.307 0.835 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.643 1.446 -0.988 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 40 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 41 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 42 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 43 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 44 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 45 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 46 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 47 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 48 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 49 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 50 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 51 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 52 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 53 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 54 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 64 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 65 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 66 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ASP A 4 15.665 9.057 0.097 1.00 0.00 O +TER 69 ASP A 4 +END diff --git a/4AA-large/train/NEYF-traj-arrays.npz b/4AA-large/train/NEYF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f021013a73cfec89df338c0d2818204be7c6c832 --- /dev/null +++ b/4AA-large/train/NEYF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:93faf55d1deb72ee2571d2303574d2fe50c9decab3fb2e274e2406fccda8ad04 +size 122345239 diff --git a/4AA-large/train/NEYF-traj-state0.pdb b/4AA-large/train/NEYF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..151f1252a85889b2943cbfefd75a40ec154bebe7 --- /dev/null +++ b/4AA-large/train/NEYF-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.644 1.438 -0.988 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.490 1.317 0.835 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 40 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 41 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 42 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 43 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 44 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 45 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 46 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 47 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 48 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 49 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 50 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 51 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 61 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 62 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 63 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 64 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 65 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 66 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 67 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 68 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 69 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 70 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 71 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT PHE A 4 15.663 9.063 0.033 1.00 0.00 O +TER 74 PHE A 4 +END diff --git a/4AA-large/train/NEYW-traj-arrays.npz b/4AA-large/train/NEYW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..872f1941222b87d665ecfe436262ec7707dda84e --- /dev/null +++ b/4AA-large/train/NEYW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6176f343b4f868f8a5f154023f0de518025c6b34a4ebbf1592251a123535864b +size 128991744 diff --git a/4AA-large/train/NEYW-traj-state0.pdb b/4AA-large/train/NEYW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..77ba5379ddb79f734f3861dffb599ed1e8b25c81 --- /dev/null +++ b/4AA-large/train/NEYW-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.645 1.447 -0.989 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.492 1.307 0.835 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 40 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 41 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 42 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 43 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 44 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 45 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 46 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 47 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 48 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 49 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 50 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 51 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 61 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 62 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 63 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 64 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 65 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 66 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 67 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 68 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 69 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 70 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 71 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 72 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 73 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 74 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 75 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT TRP A 4 15.657 9.064 -0.009 1.00 0.00 O +TER 78 TRP A 4 +END diff --git a/4AA-large/train/NFRP-traj-arrays.npz b/4AA-large/train/NFRP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..050a188698b45a03bdd4d19ead42dfedf1af7886 --- /dev/null +++ b/4AA-large/train/NFRP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:afed87794509831b29355777562b8aada4b13a1f3b6976f2af534f55f355d805 +size 125609291 diff --git a/4AA-large/train/NFRP-traj-state0.pdb b/4AA-large/train/NFRP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..05fc8edacfb54c4cc410d75d182084d16b6c99b9 --- /dev/null +++ b/4AA-large/train/NFRP-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.496 1.306 0.839 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.642 1.447 -0.987 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 26 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 27 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 28 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 29 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 30 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 31 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 32 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 33 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 34 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 35 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 50 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 51 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 52 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 53 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 54 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 55 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 56 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 57 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 58 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 59 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 63 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 64 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 65 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 66 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 67 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 68 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 69 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 70 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 71 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 72 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 73 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 74 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 75 OXT PRO A 4 15.666 7.086 1.229 1.00 0.00 O +TER 76 PRO A 4 +END diff --git a/4AA-large/train/NFSH-traj-arrays.npz b/4AA-large/train/NFSH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3452807b5e39cb2bcb90c92324fa833b34b244ee --- /dev/null +++ b/4AA-large/train/NFSH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2940a091551ad13a858294453e642d0c36a62ce53371745314dc700b8b0048da +size 109122071 diff --git a/4AA-large/train/NFSH-traj-state0.pdb b/4AA-large/train/NFSH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7171e131b669994a37886c2553e73fe972385631 --- /dev/null +++ b/4AA-large/train/NFSH-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.487 1.304 0.829 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.649 1.438 -0.991 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 26 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 27 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 28 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 29 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 30 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 31 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 32 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 33 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 34 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 35 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 45 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 46 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 56 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 57 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 58 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 59 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 60 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 61 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 62 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 63 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT HIS A 4 15.662 9.061 0.080 1.00 0.00 O +TER 66 HIS A 4 +END diff --git a/4AA-large/train/NFSK-traj-arrays.npz b/4AA-large/train/NFSK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8d875c2d8060368d1a66a90cc5ac2d17e2aba4bf --- /dev/null +++ b/4AA-large/train/NFSK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:80facf50c4db5d850ae52b5e6a748c6926b94cae3896fdec1c0d94b45f3e0179 +size 117475688 diff --git a/4AA-large/train/NFSK-traj-state0.pdb b/4AA-large/train/NFSK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8d021b6d60113d1524eb295c395562a0376be72c --- /dev/null +++ b/4AA-large/train/NFSK-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.643 1.452 -0.988 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.496 1.300 0.836 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 26 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 27 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 28 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 29 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 30 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 31 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 32 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 33 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 34 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 35 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 45 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 46 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 59 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 62 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 63 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 64 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 65 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 66 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 67 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 68 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT LYS A 4 15.666 9.051 0.059 1.00 0.00 O +TER 71 LYS A 4 +END diff --git a/4AA-large/train/NFSL-traj-arrays.npz b/4AA-large/train/NFSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a31a9ff069074c61a0aaa5177e2a806e4907e7b0 --- /dev/null +++ b/4AA-large/train/NFSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0617da63b42198cac6fbaf0f0df6314486b8bd28fc55c48ac3438683caca0d51 +size 112464856 diff --git a/4AA-large/train/NFSL-traj-state0.pdb b/4AA-large/train/NFSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e4d6434d51d54b306acc515c0513ebfef8602715 --- /dev/null +++ b/4AA-large/train/NFSL-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.646 1.447 -0.990 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.491 1.307 0.833 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 26 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 27 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 28 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 29 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 30 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 31 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 32 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 33 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 34 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 35 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 45 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 46 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 58 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 59 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 60 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 61 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 64 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT LEU A 4 15.666 9.062 0.053 1.00 0.00 O +TER 68 LEU A 4 +END diff --git a/4AA-large/train/NGEG-traj-arrays.npz b/4AA-large/train/NGEG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..efdb5edd4645f795689a0cd13e14b3201c685460 --- /dev/null +++ b/4AA-large/train/NGEG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:90c687cfb7af584ed3cc3339262dd8d9fcd6adf869e22d7f6d1259b0189e01b0 +size 77341309 diff --git a/4AA-large/train/NGEG-traj-state0.pdb b/4AA-large/train/NGEG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f53ada0dee8cb6cd1a521c891e4b732e42324587 --- /dev/null +++ b/4AA-large/train/NGEG-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.650 1.445 -0.992 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.490 1.307 0.832 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N GLU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H GLU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA GLU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA GLU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB GLU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB2 GLU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 30 HB3 GLU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 31 CG GLU A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 32 HG2 GLU A 3 11.479 8.736 1.186 1.00 0.00 H +ATOM 33 HG3 GLU A 3 10.090 9.404 0.296 1.00 0.00 H +ATOM 34 CD GLU A 3 9.994 9.673 2.429 1.00 0.00 C +ATOM 35 OE1 GLU A 3 10.716 9.556 3.454 1.00 0.00 O +ATOM 36 OE2 GLU A 3 8.967 10.397 2.334 1.00 0.00 O +ATOM 37 C GLU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 38 O GLU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 39 N GLY A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 40 H GLY A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 41 CA GLY A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 42 HA2 GLY A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 43 HA3 GLY A 4 14.154 7.243 -0.890 1.00 0.00 H +ATOM 44 C GLY A 4 14.297 9.185 0.000 1.00 0.00 C +ATOM 45 O GLY A 4 13.510 10.130 0.000 1.00 0.00 O +ATOM 46 OXT GLY A 4 15.582 9.139 -0.015 1.00 0.00 O +TER 47 GLY A 4 +END diff --git a/4AA-large/train/NGGN-traj-arrays.npz b/4AA-large/train/NGGN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a6ec1223739dae553eec3cf633a08a866ae0acfb --- /dev/null +++ b/4AA-large/train/NGGN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fd959f9425d71a79782f304ab73ad16f838cf0308929377b66e622b96d928ad1 +size 75756027 diff --git a/4AA-large/train/NGGN-traj-state0.pdb b/4AA-large/train/NGGN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..923901ac630964c1c3e04e0e9a6a6b17178f511b --- /dev/null +++ b/4AA-large/train/NGGN-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.645 1.445 -0.989 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.496 1.304 0.837 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 29 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 30 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 31 N ASN A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 32 H ASN A 4 11.871 8.599 0.000 1.00 0.00 H +ATOM 33 CA ASN A 4 13.796 7.708 0.000 1.00 0.00 C +ATOM 34 HA ASN A 4 14.160 7.194 0.890 1.00 0.00 H +ATOM 35 CB ASN A 4 14.345 6.996 -1.232 1.00 0.00 C +ATOM 36 HB2 ASN A 4 13.997 5.964 -1.241 1.00 0.00 H +ATOM 37 HB3 ASN A 4 13.997 7.505 -2.131 1.00 0.00 H +ATOM 38 CG ASN A 4 15.867 6.996 -1.232 1.00 0.00 C +ATOM 39 OD1 ASN A 4 16.491 7.526 -0.315 1.00 0.00 O +ATOM 40 ND2 ASN A 4 16.465 6.400 -2.266 1.00 0.00 N +ATOM 41 HD21 ASN A 4 17.473 6.371 -2.315 1.00 0.00 H +ATOM 42 HD22 ASN A 4 15.906 5.979 -2.994 1.00 0.00 H +ATOM 43 C ASN A 4 14.344 9.128 0.000 1.00 0.00 C +ATOM 44 O ASN A 4 13.581 10.091 0.000 1.00 0.00 O +ATOM 45 OXT ASN A 4 15.628 9.092 0.071 1.00 0.00 O +TER 46 ASN A 4 +END diff --git a/4AA-large/train/NGSG-traj-arrays.npz b/4AA-large/train/NGSG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..de70f5d1c36f3a50c725107d5130b427d7e11e0a --- /dev/null +++ b/4AA-large/train/NGSG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:60a3fd2a5fdb3676e3bcf401461970b85925d7c301f39bd55e0ea0680090b159 +size 70741520 diff --git a/4AA-large/train/NGSG-traj-state0.pdb b/4AA-large/train/NGSG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..102a226bc360b7dc184878522904b21b962ec08a --- /dev/null +++ b/4AA-large/train/NGSG-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.647 1.450 -0.991 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.493 1.306 0.835 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N SER A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H SER A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA SER A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA SER A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB SER A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB2 SER A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 30 HB3 SER A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 31 OG SER A 3 10.361 8.797 1.197 1.00 0.00 O +ATOM 32 HG SER A 3 10.108 9.303 1.973 1.00 0.00 H +ATOM 33 C SER A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 34 O SER A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 35 N GLY A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 36 H GLY A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 37 CA GLY A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 38 HA2 GLY A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 39 HA3 GLY A 4 14.154 7.243 -0.890 1.00 0.00 H +ATOM 40 C GLY A 4 14.297 9.185 0.000 1.00 0.00 C +ATOM 41 O GLY A 4 13.510 10.130 0.000 1.00 0.00 O +ATOM 42 OXT GLY A 4 15.582 9.138 -0.005 1.00 0.00 O +TER 43 GLY A 4 +END diff --git a/4AA-large/train/NGSL-traj-arrays.npz b/4AA-large/train/NGSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b084f4f52910708419bfa620343c81d8d7b7c4f2 --- /dev/null +++ b/4AA-large/train/NGSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:71baae1312e8b73137ff8eb1b121d37fb43b83704805c2cfde583b774dfcb493 +size 90705101 diff --git a/4AA-large/train/NGSL-traj-state0.pdb b/4AA-large/train/NGSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..83a46c1aeb866f9a7da6618bc44398093bf84823 --- /dev/null +++ b/4AA-large/train/NGSL-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.649 1.443 -0.992 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.492 1.308 0.835 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N SER A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H SER A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA SER A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA SER A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB SER A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB2 SER A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 30 HB3 SER A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 31 OG SER A 3 10.361 8.797 1.197 1.00 0.00 O +ATOM 32 HG SER A 3 10.108 9.303 1.973 1.00 0.00 H +ATOM 33 C SER A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 34 O SER A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 35 N LEU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 36 H LEU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 37 CA LEU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 38 HA LEU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 39 CB LEU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 40 HB2 LEU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 41 HB3 LEU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 42 CG LEU A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 43 HG LEU A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 44 CD1 LEU A 4 16.362 6.382 0.063 1.00 0.00 C +ATOM 45 HD11 LEU A 4 16.026 5.345 0.055 1.00 0.00 H +ATOM 46 HD12 LEU A 4 17.451 6.411 0.090 1.00 0.00 H +ATOM 47 HD13 LEU A 4 15.963 6.886 0.944 1.00 0.00 H +ATOM 48 CD2 LEU A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 49 HD21 LEU A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 50 HD22 LEU A 4 17.512 6.412 -2.400 1.00 0.00 H +ATOM 51 HD23 LEU A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 52 C LEU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 53 O LEU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 54 OXT LEU A 4 15.601 9.159 0.053 1.00 0.00 O +TER 55 LEU A 4 +END diff --git a/4AA-large/train/NGYL-traj-arrays.npz b/4AA-large/train/NGYL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..db06feb1539f3a9f32fe8e24b87f87b3c248e400 --- /dev/null +++ b/4AA-large/train/NGYL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4587df7be9144c03d19cb13479c840d2ab76a2b0b7988c1df56929b92a2d0afe +size 107286452 diff --git a/4AA-large/train/NGYL-traj-state0.pdb b/4AA-large/train/NGYL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b509d273dc072c43e1062db65669508ff3862871 --- /dev/null +++ b/4AA-large/train/NGYL-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.489 1.302 0.829 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.653 1.442 -0.994 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N TYR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H TYR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA TYR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA TYR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB TYR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB2 TYR A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 30 HB3 TYR A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 31 CG TYR A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 32 CD1 TYR A 3 10.178 9.789 2.227 1.00 0.00 C +ATOM 33 HD1 TYR A 3 9.522 9.530 3.058 1.00 0.00 H +ATOM 34 CE1 TYR A 3 10.803 11.041 2.193 1.00 0.00 C +ATOM 35 HE1 TYR A 3 10.633 11.758 2.997 1.00 0.00 H +ATOM 36 CZ TYR A 3 11.647 11.374 1.126 1.00 0.00 C +ATOM 37 OH TYR A 3 12.254 12.590 1.092 1.00 0.00 O +ATOM 38 HH TYR A 3 12.034 13.140 1.848 1.00 0.00 H +ATOM 39 CE2 TYR A 3 11.865 10.454 0.094 1.00 0.00 C +ATOM 40 HE2 TYR A 3 12.522 10.712 -0.737 1.00 0.00 H +ATOM 41 CD2 TYR A 3 11.241 9.201 0.128 1.00 0.00 C +ATOM 42 HD2 TYR A 3 11.411 8.485 -0.676 1.00 0.00 H +ATOM 43 C TYR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 44 O TYR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 45 N LEU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 46 H LEU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 47 CA LEU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 48 HA LEU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 49 CB LEU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 50 HB2 LEU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 51 HB3 LEU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 52 CG LEU A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 53 HG LEU A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 54 CD1 LEU A 4 16.362 6.382 0.063 1.00 0.00 C +ATOM 55 HD11 LEU A 4 16.026 5.345 0.055 1.00 0.00 H +ATOM 56 HD12 LEU A 4 17.451 6.411 0.090 1.00 0.00 H +ATOM 57 HD13 LEU A 4 15.963 6.886 0.944 1.00 0.00 H +ATOM 58 CD2 LEU A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 59 HD21 LEU A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 60 HD22 LEU A 4 17.512 6.412 -2.400 1.00 0.00 H +ATOM 61 HD23 LEU A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 62 C LEU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 63 O LEU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 64 OXT LEU A 4 15.603 9.158 0.013 1.00 0.00 O +TER 65 LEU A 4 +END diff --git a/4AA-large/train/NHGK-traj-arrays.npz b/4AA-large/train/NHGK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0ead19c7990bcd3caf6169ae90539eb9b0c42395 --- /dev/null +++ b/4AA-large/train/NHGK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:caf261f2a6ad67524826e4526c17a344a7a0d06408a3163cdb45a86accb62b3a +size 105831256 diff --git a/4AA-large/train/NHGK-traj-state0.pdb b/4AA-large/train/NHGK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8dc83bcbab759100dfabc5589150682bb485454b --- /dev/null +++ b/4AA-large/train/NHGK-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.647 1.443 -0.990 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.493 1.311 0.836 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 26 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 27 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 28 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 29 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 30 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 31 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 32 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 39 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 40 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 41 N LYS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 42 H LYS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 43 CA LYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 44 HA LYS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 45 CB LYS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 46 HB2 LYS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 47 HB3 LYS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 48 CG LYS A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 49 HG2 LYS A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 50 HG3 LYS A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 51 CD LYS A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 52 HD2 LYS A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 53 HD3 LYS A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 54 CE LYS A 4 17.972 6.202 -2.389 1.00 0.00 C +ATOM 55 HE2 LYS A 4 18.334 7.231 -2.380 1.00 0.00 H +ATOM 56 HE3 LYS A 4 18.315 5.689 -1.491 1.00 0.00 H +ATOM 57 NZ LYS A 4 18.493 5.510 -3.577 1.00 0.00 N +ATOM 58 HZ1 LYS A 4 18.176 5.986 -4.410 1.00 0.00 H +ATOM 59 HZ2 LYS A 4 19.503 5.512 -3.552 1.00 0.00 H +ATOM 60 HZ3 LYS A 4 18.159 4.557 -3.585 1.00 0.00 H +ATOM 61 C LYS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 62 O LYS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 63 OXT LYS A 4 15.694 8.981 0.064 1.00 0.00 O +TER 64 LYS A 4 +END diff --git a/4AA-large/train/NHNN-traj-arrays.npz b/4AA-large/train/NHNN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..086ae216906333a0bb3dc6e4f554cc50bfc0e5e5 --- /dev/null +++ b/4AA-large/train/NHNN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b7b0dcc09ed50b42b8961e747024f14cef26e8c302efb866609bb40dac021edb +size 104082648 diff --git a/4AA-large/train/NHNN-traj-state0.pdb b/4AA-large/train/NHNN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..edd5cefb8b95c3d4343953909afeb0cdffdeb72e --- /dev/null +++ b/4AA-large/train/NHNN-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.648 1.436 -0.990 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.495 1.308 0.838 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 26 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 27 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 28 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 29 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 30 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 31 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 32 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 42 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 43 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 44 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 45 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 46 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 56 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 57 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 58 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 59 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 60 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT ASN A 4 15.664 9.069 0.056 1.00 0.00 O +TER 63 ASN A 4 +END diff --git a/4AA-large/train/NHVY-traj-arrays.npz b/4AA-large/train/NHVY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b0322dc53ec13facb2d70f7392923c01b69417ae --- /dev/null +++ b/4AA-large/train/NHVY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d011c213ce3f887568d08962b40169daffda63be27bee29f2d4bf4a89ae3ce12 +size 119080672 diff --git a/4AA-large/train/NHVY-traj-state0.pdb b/4AA-large/train/NHVY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e4f6eb020718772dc3eca471c3a82611afa5cef --- /dev/null +++ b/4AA-large/train/NHVY-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.665 1.445 -1.003 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.474 1.307 0.816 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 26 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 27 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 28 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 29 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 30 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 31 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 32 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 41 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 42 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 43 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 44 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 47 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 58 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 59 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 60 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 61 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 62 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 63 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 64 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 65 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 66 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 67 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 68 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 69 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT TYR A 4 15.661 9.066 0.069 1.00 0.00 O +TER 72 TYR A 4 +END diff --git a/4AA-large/train/NIQA-traj-arrays.npz b/4AA-large/train/NIQA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1f57f085191bbac5194bc12f0ed2a2b64d85df47 --- /dev/null +++ b/4AA-large/train/NIQA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c54edc1d71bce1a7cfce278dc7df6356b5fc2e07c70ead6da4d70773c0aab7a5 +size 105706421 diff --git a/4AA-large/train/NIQA-traj-state0.pdb b/4AA-large/train/NIQA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b16f67fb6962a8c3cbc9a1883960381f0a8cbd66 --- /dev/null +++ b/4AA-large/train/NIQA-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.494 1.303 0.835 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.641 1.445 -0.986 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 22 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 23 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 24 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 25 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 26 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 27 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 28 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 29 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 30 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 31 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 32 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 33 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 34 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 47 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 48 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 49 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 50 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 51 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ALA A 4 15.666 9.034 0.002 1.00 0.00 O +TER 64 ALA A 4 +END diff --git a/4AA-large/train/NKNA-traj-arrays.npz b/4AA-large/train/NKNA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0e6364d04b3b5cba0ea08fcadb7ef53ee0e70b50 --- /dev/null +++ b/4AA-large/train/NKNA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2e89ba796a4e8b6e4b2ecf674f9ac42c7acf1ea1f00ae8a5ba733ffe2cb74c74 +size 105774747 diff --git a/4AA-large/train/NKNA-traj-state0.pdb b/4AA-large/train/NKNA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7b3757a14f9609e198cb90e86bb15b22046abfa4 --- /dev/null +++ b/4AA-large/train/NKNA-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.627 1.440 -0.976 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.503 1.307 0.846 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 47 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 48 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 49 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 50 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 51 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ALA A 4 15.666 9.037 0.008 1.00 0.00 O +TER 64 ALA A 4 +END diff --git a/4AA-large/train/NKPN-traj-arrays.npz b/4AA-large/train/NKPN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..542ae47cff71a1e8540949899126f68f1335ef51 --- /dev/null +++ b/4AA-large/train/NKPN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b8d8f5732759870525ee79f249d6d134c63deb4f52313011823547409e211c31 +size 112505549 diff --git a/4AA-large/train/NKPN-traj-state0.pdb b/4AA-large/train/NKPN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3d31c07f6e2eebebc79a4001f2f86c3567efd800 --- /dev/null +++ b/4AA-large/train/NKPN-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.495 1.303 0.836 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.643 1.450 -0.988 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 41 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 42 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 43 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 44 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 45 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 46 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 47 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 48 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 49 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 50 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 51 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 52 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 53 N ASN A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 54 H ASN A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 55 CA ASN A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 56 HA ASN A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 57 CB ASN A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 58 HB2 ASN A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 59 HB3 ASN A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 60 CG ASN A 4 8.372 10.775 -3.825 1.00 0.00 C +ATOM 61 OD1 ASN A 4 9.284 11.104 -4.581 1.00 0.00 O +ATOM 62 ND2 ASN A 4 7.108 11.166 -4.002 1.00 0.00 N +ATOM 63 HD21 ASN A 4 6.870 11.759 -4.784 1.00 0.00 H +ATOM 64 HD22 ASN A 4 6.395 10.868 -3.351 1.00 0.00 H +ATOM 65 C ASN A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 66 O ASN A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 67 OXT ASN A 4 10.723 11.504 -3.523 1.00 0.00 O +TER 68 ASN A 4 +END diff --git a/4AA-large/train/NKVA-traj-arrays.npz b/4AA-large/train/NKVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b882d86bc891867794f6c4cc64a24c6d73917578 --- /dev/null +++ b/4AA-large/train/NKVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4114df8ad8170c8c258be8f02ac24ffd78b510e89a9e5f5cca80b38773f35c55 +size 109135013 diff --git a/4AA-large/train/NKVA-traj-state0.pdb b/4AA-large/train/NKVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ad3a043b6ccacabd0580f5ec6c0e0ac33fd6b350 --- /dev/null +++ b/4AA-large/train/NKVA-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.504 1.301 0.846 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.632 1.456 -0.982 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 46 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 47 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 48 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 49 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 52 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 53 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 62 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ALA A 4 15.666 9.033 0.016 1.00 0.00 O +TER 66 ALA A 4 +END diff --git a/4AA-large/train/NLDL-traj-arrays.npz b/4AA-large/train/NLDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b166dd9481b7462c335b1084d42ba7a578870216 --- /dev/null +++ b/4AA-large/train/NLDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4538c7dcd98abe315e0d6ed05c1c35aecd43c63bfa33fce96f2520ac73384c1e +size 112383662 diff --git a/4AA-large/train/NLDL-traj-state0.pdb b/4AA-large/train/NLDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..69abbd9ed2c7f6b73631135e3c3445f6e1aeecd2 --- /dev/null +++ b/4AA-large/train/NLDL-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.491 1.309 0.834 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.644 1.445 -0.989 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 44 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 45 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 46 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 58 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 59 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 60 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 61 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 64 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT LEU A 4 15.667 9.066 0.039 1.00 0.00 O +TER 68 LEU A 4 +END diff --git a/4AA-large/train/NLKQ-traj-arrays.npz b/4AA-large/train/NLKQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f4d83776fee3aa25dd5ba82e855e653a02bfffe1 --- /dev/null +++ b/4AA-large/train/NLKQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:67e5b3100a1d2b5427e37e109f584bfbd84008bc47025602d461c70cb4f79751 +size 125698346 diff --git a/4AA-large/train/NLKQ-traj-state0.pdb b/4AA-large/train/NLKQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3a043af6b4e53511d11c21eac493d5d2fd0c6b52 --- /dev/null +++ b/4AA-large/train/NLKQ-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.498 1.300 0.839 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.643 1.444 -0.988 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 50 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 51 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 52 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 53 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 54 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 55 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 56 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 66 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 67 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 68 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 69 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 70 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 71 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 72 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 73 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT GLN A 4 15.666 9.053 0.045 1.00 0.00 O +TER 76 GLN A 4 +END diff --git a/4AA-large/train/NLLQ-traj-arrays.npz b/4AA-large/train/NLLQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..32e1c0ff7d855e9a80255937f21530e843e42669 --- /dev/null +++ b/4AA-large/train/NLLQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed12404d74f31a4a4de6cbd7b37f343b37a3ed0b5be6bbcab43dd1c447a2b240 +size 120721610 diff --git a/4AA-large/train/NLLQ-traj-state0.pdb b/4AA-large/train/NLLQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5c2aa6c0dd8fe8bd5c130393d9ecd4997e89ad03 --- /dev/null +++ b/4AA-large/train/NLLQ-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.493 1.308 0.835 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.639 1.435 -0.984 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 46 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 47 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 48 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 49 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 52 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 66 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 67 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 68 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 69 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 70 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT GLN A 4 15.665 9.055 0.057 1.00 0.00 O +TER 73 GLN A 4 +END diff --git a/4AA-large/train/NLSH-traj-arrays.npz b/4AA-large/train/NLSH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..64c1445ac75245d865bc6c097ad7ce6024add71b --- /dev/null +++ b/4AA-large/train/NLSH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:39fa02871c580454a27eeb7093464587f5ef78a08ebd7f3ec92da49c202763ff +size 107421175 diff --git a/4AA-large/train/NLSH-traj-state0.pdb b/4AA-large/train/NLSH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a7efbc1b57a13ba26560f9bf1a141826e348368f --- /dev/null +++ b/4AA-large/train/NLSH-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.646 1.444 -0.989 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.492 1.309 0.835 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 44 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 45 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 55 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 56 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 57 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 58 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 59 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 60 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 61 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 62 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT HIS A 4 15.662 9.060 0.080 1.00 0.00 O +TER 65 HIS A 4 +END diff --git a/4AA-large/train/NMVG-traj-arrays.npz b/4AA-large/train/NMVG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2d31396e77009378d4c5cb3111cbd03ae862d80a --- /dev/null +++ b/4AA-large/train/NMVG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:721ebb4ed69040978b0eda97be5264e6c10f82a70ddfbbb0b343182b3244ad6c +size 95820349 diff --git a/4AA-large/train/NMVG-traj-state0.pdb b/4AA-large/train/NMVG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4add8be51f29043258b537c8fa343956b3c251c6 --- /dev/null +++ b/4AA-large/train/NMVG-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.642 1.437 -0.986 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.496 1.316 0.841 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 28 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 29 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 30 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 31 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 32 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 41 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 42 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 43 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 44 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 47 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 55 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 56 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 57 OXT GLY A 4 15.647 9.042 -0.006 1.00 0.00 O +TER 58 GLY A 4 +END diff --git a/4AA-large/train/NMVL-traj-arrays.npz b/4AA-large/train/NMVL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..37912c202ca746d34a73b452fc655f748ecf0a35 --- /dev/null +++ b/4AA-large/train/NMVL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:38e266de9bc7993e470b2e1d59741ee16b95bd5180da2adf14eeb4db16acd90e +size 115779675 diff --git a/4AA-large/train/NMVL-traj-state0.pdb b/4AA-large/train/NMVL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..46c655f1b2beb21eaaa7e25b407f6e535610dc8d --- /dev/null +++ b/4AA-large/train/NMVL-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.502 1.318 0.847 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.630 1.442 -0.978 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 28 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 29 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 30 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 31 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 32 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 41 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 42 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 43 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 44 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 47 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 60 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 61 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 62 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 63 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 66 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT LEU A 4 15.666 9.062 0.052 1.00 0.00 O +TER 70 LEU A 4 +END diff --git a/4AA-large/train/NMYQ-traj-arrays.npz b/4AA-large/train/NMYQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..71fd697e94801114bb0f2978287420fa6877e192 --- /dev/null +++ b/4AA-large/train/NMYQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f1e8299505d205fdb26c5bfdc09b3ef86844830756c1ab532b9a0fa4fc104ca8 +size 120711636 diff --git a/4AA-large/train/NMYQ-traj-state0.pdb b/4AA-large/train/NMYQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5c8e57e36dc93aa1568b7c58c6761f13e58042ef --- /dev/null +++ b/4AA-large/train/NMYQ-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.492 1.309 0.834 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.648 1.447 -0.991 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 28 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 29 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 30 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 31 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 32 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 42 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 43 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 44 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 45 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 46 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 47 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 48 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 49 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 50 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 51 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 52 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 53 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 66 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 67 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 68 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 69 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 70 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT GLN A 4 15.667 9.051 0.022 1.00 0.00 O +TER 73 GLN A 4 +END diff --git a/4AA-large/train/NNCT-traj-arrays.npz b/4AA-large/train/NNCT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1b6a835a94f04573dbd8cb32d5f8a0049cbe2aaf --- /dev/null +++ b/4AA-large/train/NNCT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2851c931b54c0ecd8533c7abc4b40e41dd2d0be9a553420395c9c320f289b968 +size 94088904 diff --git a/4AA-large/train/NNCT-traj-state0.pdb b/4AA-large/train/NNCT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..499f581fee89eaf4f29a9fad777b1873d2e71a9c --- /dev/null +++ b/4AA-large/train/NNCT-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.644 1.442 -0.988 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.493 1.303 0.834 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 25 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 26 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 27 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 28 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 29 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 39 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 40 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 48 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 49 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 50 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 51 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 52 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 53 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 54 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT THR A 4 15.667 9.041 0.031 1.00 0.00 O +TER 57 THR A 4 +END diff --git a/4AA-large/train/NNGS-traj-arrays.npz b/4AA-large/train/NNGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3dfc5e68a9a34cc76e68ec22a8bb75fea6f569c9 --- /dev/null +++ b/4AA-large/train/NNGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cbf95b349d3bec5081555a4a9b360a325d9213b404cc5fd2d77eee44ff361685 +size 82463493 diff --git a/4AA-large/train/NNGS-traj-state0.pdb b/4AA-large/train/NNGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..11aa98bccb8a19773522786143881b304409f835 --- /dev/null +++ b/4AA-large/train/NNGS-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.667 1.445 -1.004 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.471 1.310 0.814 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 25 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 26 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 27 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 28 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 29 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 36 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 37 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 38 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 39 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 40 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 41 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 42 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 43 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 44 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 45 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 46 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 47 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 48 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 49 OXT SER A 4 15.694 8.978 0.052 1.00 0.00 O +TER 50 SER A 4 +END diff --git a/4AA-large/train/NPIL-traj-arrays.npz b/4AA-large/train/NPIL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..422c9149722ff02cd8e2bd6e061edd6cc5540cdc --- /dev/null +++ b/4AA-large/train/NPIL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:31982d8d3320032b9107e0ffb00612b6e1906b8deb57e9c7912b008668d72e13 +size 115821706 diff --git a/4AA-large/train/NPIL-traj-state0.pdb b/4AA-large/train/NPIL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..96df9407712fd469eaf1e52b8daa1de15998ce9f --- /dev/null +++ b/4AA-large/train/NPIL-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.491 1.292 0.829 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.647 1.449 -0.991 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 19 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 20 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 21 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 22 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 23 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 24 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 25 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 26 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 27 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 28 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 29 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 30 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 31 N ILE A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 32 H ILE A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 33 CA ILE A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 34 HA ILE A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 35 CB ILE A 3 9.809 1.064 2.587 1.00 0.00 C +ATOM 36 HB ILE A 3 8.729 0.947 2.671 1.00 0.00 H +ATOM 37 CG2 ILE A 3 10.296 0.389 1.309 1.00 0.00 C +ATOM 38 HG21 ILE A 3 11.376 0.505 1.224 1.00 0.00 H +ATOM 39 HG22 ILE A 3 10.046 -0.672 1.341 1.00 0.00 H +ATOM 40 HG23 ILE A 3 9.812 0.849 0.447 1.00 0.00 H +ATOM 41 CG1 ILE A 3 10.486 0.420 3.792 1.00 0.00 C +ATOM 42 HG12 ILE A 3 11.566 0.536 3.708 1.00 0.00 H +ATOM 43 HG13 ILE A 3 10.139 0.902 4.705 1.00 0.00 H +ATOM 44 CD1 ILE A 3 10.137 -1.064 3.837 1.00 0.00 C +ATOM 45 HD11 ILE A 3 10.484 -1.548 2.924 1.00 0.00 H +ATOM 46 HD12 ILE A 3 10.620 -1.526 4.698 1.00 0.00 H +ATOM 47 HD13 ILE A 3 9.057 -1.182 3.921 1.00 0.00 H +ATOM 48 C ILE A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 49 O ILE A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 50 N LEU A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 51 H LEU A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 52 CA LEU A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 53 HA LEU A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 54 CB LEU A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 55 HB2 LEU A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 56 HB3 LEU A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 57 CG LEU A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 58 HG LEU A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 59 CD1 LEU A 4 16.383 2.994 2.328 1.00 0.00 C +ATOM 60 HD11 LEU A 4 16.035 3.496 1.425 1.00 0.00 H +ATOM 61 HD12 LEU A 4 17.473 3.015 2.358 1.00 0.00 H +ATOM 62 HD13 LEU A 4 16.040 1.959 2.322 1.00 0.00 H +ATOM 63 CD2 LEU A 4 16.307 5.155 3.562 1.00 0.00 C +ATOM 64 HD21 LEU A 4 15.910 5.666 4.439 1.00 0.00 H +ATOM 65 HD22 LEU A 4 17.396 5.177 3.592 1.00 0.00 H +ATOM 66 HD23 LEU A 4 15.959 5.659 2.660 1.00 0.00 H +ATOM 67 C LEU A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 68 O LEU A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 69 OXT LEU A 4 15.657 1.592 4.736 1.00 0.00 O +TER 70 LEU A 4 +END diff --git a/4AA-large/train/NPKK-traj-arrays.npz b/4AA-large/train/NPKK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e6987ba91bdee733bfe97b03971cff475421fb55 --- /dev/null +++ b/4AA-large/train/NPKK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:41583faa32d48fe7033aeb86f9536ab5fde25c05444e8dc24a87f53af7fbacd4 +size 125775841 diff --git a/4AA-large/train/NPKK-traj-state0.pdb b/4AA-large/train/NPKK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b4a0dfa859536f337800e708a468de05921504d6 --- /dev/null +++ b/4AA-large/train/NPKK-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.487 1.302 0.828 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.648 1.443 -0.991 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 19 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 20 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 21 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 22 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 23 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 24 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 25 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 26 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 27 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 28 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 29 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 30 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 31 N LYS A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 32 H LYS A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 33 CA LYS A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 34 HA LYS A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 35 CB LYS A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 36 HB2 LYS A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 37 HB3 LYS A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 38 CG LYS A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 39 HG2 LYS A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 40 HG3 LYS A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 41 CD LYS A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 42 HD2 LYS A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 43 HD3 LYS A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 44 CE LYS A 3 10.896 -1.640 5.134 1.00 0.00 C +ATOM 45 HE2 LYS A 3 11.974 -1.508 5.041 1.00 0.00 H +ATOM 46 HE3 LYS A 3 10.546 -1.142 6.039 1.00 0.00 H +ATOM 47 NZ LYS A 3 10.583 -3.074 5.212 1.00 0.00 N +ATOM 48 HZ1 LYS A 3 10.907 -3.535 4.375 1.00 0.00 H +ATOM 49 HZ2 LYS A 3 11.042 -3.475 6.017 1.00 0.00 H +ATOM 50 HZ3 LYS A 3 9.584 -3.196 5.299 1.00 0.00 H +ATOM 51 C LYS A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 52 O LYS A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 53 N LYS A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 54 H LYS A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 55 CA LYS A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 56 HA LYS A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 57 CB LYS A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 58 HB2 LYS A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 59 HB3 LYS A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 60 CG LYS A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 61 HG2 LYS A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 62 HG3 LYS A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 63 CD LYS A 4 16.307 5.155 3.562 1.00 0.00 C +ATOM 64 HD2 LYS A 4 15.959 5.659 2.660 1.00 0.00 H +ATOM 65 HD3 LYS A 4 15.910 5.666 4.439 1.00 0.00 H +ATOM 66 CE LYS A 4 17.831 5.185 3.604 1.00 0.00 C +ATOM 67 HE2 LYS A 4 18.180 4.682 4.507 1.00 0.00 H +ATOM 68 HE3 LYS A 4 18.230 4.674 2.728 1.00 0.00 H +ATOM 69 NZ LYS A 4 18.294 6.580 3.611 1.00 0.00 N +ATOM 70 HZ1 LYS A 4 17.926 7.053 4.424 1.00 0.00 H +ATOM 71 HZ2 LYS A 4 19.304 6.599 3.640 1.00 0.00 H +ATOM 72 HZ3 LYS A 4 17.972 7.046 2.775 1.00 0.00 H +ATOM 73 C LYS A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 74 O LYS A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 75 OXT LYS A 4 15.656 1.602 4.730 1.00 0.00 O +TER 76 LYS A 4 +END diff --git a/4AA-large/train/NPNI-traj-arrays.npz b/4AA-large/train/NPNI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..903e92fd5f86ce93881418b386e631643d5603de --- /dev/null +++ b/4AA-large/train/NPNI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dcb5ef5b366e94a135b628e212d377333a89a6a1729e10c39d121f7a6a1c584a +size 107443284 diff --git a/4AA-large/train/NPNI-traj-state0.pdb b/4AA-large/train/NPNI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d75ad20dfb995a764d903620e0ca4b06e51571ab --- /dev/null +++ b/4AA-large/train/NPNI-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.661 1.443 -1.000 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.472 1.304 0.813 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 19 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 20 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 21 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 22 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 23 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 24 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 25 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 26 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 27 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 28 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 29 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 30 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 31 N ASN A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 32 H ASN A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 33 CA ASN A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 34 HA ASN A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 35 CB ASN A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 36 HB2 ASN A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 37 HB3 ASN A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 38 CG ASN A 3 10.509 0.417 3.825 1.00 0.00 C +ATOM 39 OD1 ASN A 3 11.208 1.088 4.581 1.00 0.00 O +ATOM 40 ND2 ASN A 3 10.297 -0.889 4.002 1.00 0.00 N +ATOM 41 HD21 ASN A 3 10.722 -1.365 4.784 1.00 0.00 H +ATOM 42 HD22 ASN A 3 9.713 -1.395 3.351 1.00 0.00 H +ATOM 43 C ASN A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 44 O ASN A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 45 N ILE A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 46 H ILE A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 47 CA ILE A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 48 HA ILE A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 49 CB ILE A 4 14.261 3.692 3.511 1.00 0.00 C +ATOM 50 HB ILE A 4 13.899 4.184 2.609 1.00 0.00 H +ATOM 51 CG2 ILE A 4 13.685 4.391 4.738 1.00 0.00 C +ATOM 52 HG21 ILE A 4 14.047 3.899 5.641 1.00 0.00 H +ATOM 53 HG22 ILE A 4 13.998 5.435 4.742 1.00 0.00 H +ATOM 54 HG23 ILE A 4 12.596 4.339 4.708 1.00 0.00 H +ATOM 55 CG1 ILE A 4 15.784 3.765 3.553 1.00 0.00 C +ATOM 56 HG12 ILE A 4 16.147 3.273 4.456 1.00 0.00 H +ATOM 57 HG13 ILE A 4 16.196 3.265 2.677 1.00 0.00 H +ATOM 58 CD1 ILE A 4 16.223 5.225 3.559 1.00 0.00 C +ATOM 59 HD11 ILE A 4 15.811 5.725 4.436 1.00 0.00 H +ATOM 60 HD12 ILE A 4 17.311 5.278 3.590 1.00 0.00 H +ATOM 61 HD13 ILE A 4 15.861 5.717 2.657 1.00 0.00 H +ATOM 62 C ILE A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 63 O ILE A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 64 OXT ILE A 4 15.658 1.588 4.727 1.00 0.00 O +TER 65 ILE A 4 +END diff --git a/4AA-large/train/NPYK-traj-arrays.npz b/4AA-large/train/NPYK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eee9c258bdc96aefe4ab82668c6f13a9959d8d39 --- /dev/null +++ b/4AA-large/train/NPYK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:476ffb237e527ad85cd195b23f71d13983405233a46cf17b86bdf41c75ea6c46 +size 124075216 diff --git a/4AA-large/train/NPYK-traj-state0.pdb b/4AA-large/train/NPYK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d9f0d74bda2f7ccba604956a611c35efda2d3f80 --- /dev/null +++ b/4AA-large/train/NPYK-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.488 1.301 0.828 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.648 1.439 -0.991 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 19 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 20 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 21 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 22 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 23 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 24 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 25 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 26 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 27 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 28 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 29 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 30 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 31 N TYR A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 32 H TYR A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 33 CA TYR A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 34 HA TYR A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 35 CB TYR A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 36 HB2 TYR A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 37 HB3 TYR A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 38 CG TYR A 3 10.520 0.460 3.826 1.00 0.00 C +ATOM 39 CD1 TYR A 3 10.370 -0.902 4.110 1.00 0.00 C +ATOM 40 HD1 TYR A 3 9.757 -1.530 3.463 1.00 0.00 H +ATOM 41 CE1 TYR A 3 11.006 -1.459 5.226 1.00 0.00 C +ATOM 42 HE1 TYR A 3 10.889 -2.520 5.448 1.00 0.00 H +ATOM 43 CZ TYR A 3 11.794 -0.653 6.057 1.00 0.00 C +ATOM 44 OH TYR A 3 12.412 -1.193 7.141 1.00 0.00 O +ATOM 45 HH TYR A 3 12.241 -2.133 7.241 1.00 0.00 H +ATOM 46 CE2 TYR A 3 11.944 0.710 5.773 1.00 0.00 C +ATOM 47 HE2 TYR A 3 12.557 1.337 6.420 1.00 0.00 H +ATOM 48 CD2 TYR A 3 11.307 1.266 4.657 1.00 0.00 C +ATOM 49 HD2 TYR A 3 11.424 2.327 4.435 1.00 0.00 H +ATOM 50 C TYR A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 51 O TYR A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 52 N LYS A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 53 H LYS A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 54 CA LYS A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 55 HA LYS A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 56 CB LYS A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 57 HB2 LYS A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 58 HB3 LYS A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 59 CG LYS A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 60 HG2 LYS A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 61 HG3 LYS A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 62 CD LYS A 4 16.307 5.155 3.562 1.00 0.00 C +ATOM 63 HD2 LYS A 4 15.959 5.659 2.660 1.00 0.00 H +ATOM 64 HD3 LYS A 4 15.910 5.666 4.439 1.00 0.00 H +ATOM 65 CE LYS A 4 17.831 5.185 3.604 1.00 0.00 C +ATOM 66 HE2 LYS A 4 18.180 4.682 4.507 1.00 0.00 H +ATOM 67 HE3 LYS A 4 18.230 4.674 2.728 1.00 0.00 H +ATOM 68 NZ LYS A 4 18.294 6.580 3.611 1.00 0.00 N +ATOM 69 HZ1 LYS A 4 17.926 7.053 4.424 1.00 0.00 H +ATOM 70 HZ2 LYS A 4 19.304 6.599 3.640 1.00 0.00 H +ATOM 71 HZ3 LYS A 4 17.972 7.046 2.775 1.00 0.00 H +ATOM 72 C LYS A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 73 O LYS A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 74 OXT LYS A 4 15.656 1.623 4.740 1.00 0.00 O +TER 75 LYS A 4 +END diff --git a/4AA-large/train/NQEL-traj-arrays.npz b/4AA-large/train/NQEL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e7aac1e4f6fb4952d6b6ebf1971d7f56b134a99d --- /dev/null +++ b/4AA-large/train/NQEL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f35e4b59fb36829d7ca2501bd133db0a405715367893269f2d8ba837c6e6b093 +size 114055108 diff --git a/4AA-large/train/NQEL-traj-state0.pdb b/4AA-large/train/NQEL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..246f78967d952ee216ff5c6cc31550c152851359 --- /dev/null +++ b/4AA-large/train/NQEL-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.638 1.444 -0.985 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.496 1.305 0.838 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 28 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 29 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 30 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 31 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 32 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 42 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 43 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 44 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 45 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 46 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 47 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 59 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 60 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 61 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 62 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 65 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT LEU A 4 15.666 9.063 0.043 1.00 0.00 O +TER 69 LEU A 4 +END diff --git a/4AA-large/train/NRIS-traj-arrays.npz b/4AA-large/train/NRIS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4f25ee22565284755c71a737f287ddce2d6c0918 --- /dev/null +++ b/4AA-large/train/NRIS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8530709eb47b4196ae20a86fda1a6601fc46f56e5ca943f2c7278a376c68b981 +size 119151770 diff --git a/4AA-large/train/NRIS-traj-state0.pdb b/4AA-large/train/NRIS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..52b224fc35a317ea7cbb81abe402e9b1654624c5 --- /dev/null +++ b/4AA-large/train/NRIS-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.638 1.448 -0.984 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.501 1.302 0.842 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 46 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 47 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 48 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 49 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 50 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 51 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 52 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 53 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 54 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 55 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 56 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 57 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 58 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 68 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 69 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT SER A 4 15.666 9.049 0.042 1.00 0.00 O +TER 72 SER A 4 +END diff --git a/4AA-large/train/NRKF-traj-arrays.npz b/4AA-large/train/NRKF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8d67c82281f83e5a143f105fb564fd4665f85122 --- /dev/null +++ b/4AA-large/train/NRKF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b357e250295b39883333236eb2b130efaee7c7aced789c718eb169bb0c580e74 +size 139079162 diff --git a/4AA-large/train/NRKF-traj-state0.pdb b/4AA-large/train/NRKF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a28619096c3417ba8e8851cd7bc655ddac58bf91 --- /dev/null +++ b/4AA-large/train/NRKF-traj-state0.pdb @@ -0,0 +1,86 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.646 1.445 -0.990 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.495 1.309 0.838 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 55 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 56 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 57 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 58 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 59 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 60 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 61 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 71 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 72 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 73 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 74 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 75 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 76 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 77 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 78 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 79 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 80 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 81 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 82 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 83 OXT PHE A 4 15.662 9.064 0.057 1.00 0.00 O +TER 84 PHE A 4 +END diff --git a/4AA-large/train/NRLS-traj-arrays.npz b/4AA-large/train/NRLS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4bb3f9f6ae3a3a51c1fb06cef54d90cae2a335fc --- /dev/null +++ b/4AA-large/train/NRLS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8a6bb2578db847231ee18a0362cdd978e4791141d6bfb38b5b64de0ba3d930f8 +size 119142749 diff --git a/4AA-large/train/NRLS-traj-state0.pdb b/4AA-large/train/NRLS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4cf6de0d0ff7106e8eb2f18851e35d02c7f0deb8 --- /dev/null +++ b/4AA-large/train/NRLS-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.648 1.446 -0.991 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.491 1.313 0.834 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 68 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 69 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT SER A 4 15.666 9.052 0.042 1.00 0.00 O +TER 72 SER A 4 +END diff --git a/4AA-large/train/NRPA-traj-arrays.npz b/4AA-large/train/NRPA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..59f874dcd10ab3f215b94971f91c997c19e00fff --- /dev/null +++ b/4AA-large/train/NRPA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a842540dfe230d4704d0f3cdd9ef102a4e53d2caeb3fc8954f585264ab6a9191 +size 109225663 diff --git a/4AA-large/train/NRPA-traj-state0.pdb b/4AA-large/train/NRPA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a65d08ddd14497b6c29ed5e33b0634a7d305d931 --- /dev/null +++ b/4AA-large/train/NRPA-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.633 1.445 -0.981 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.500 1.309 0.844 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 43 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 44 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 45 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 46 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 47 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 48 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 49 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 50 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 51 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 52 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 53 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 54 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 55 N ALA A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 56 H ALA A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 57 CA ALA A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 58 HA ALA A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 59 CB ALA A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 60 HB1 ALA A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 61 HB2 ALA A 4 8.480 10.521 -3.491 1.00 0.00 H +ATOM 62 HB3 ALA A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 63 C ALA A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 64 O ALA A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 65 OXT ALA A 4 10.666 11.506 -3.511 1.00 0.00 O +TER 66 ALA A 4 +END diff --git a/4AA-large/train/NSIH-traj-arrays.npz b/4AA-large/train/NSIH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f2613cc199a1a747f3f6e2553e1d26b2cb41d380 --- /dev/null +++ b/4AA-large/train/NSIH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7a149299c58f974c278eeb33b29eb8a1f894b1e11d8f52226b3ff626e389f973 +size 107372780 diff --git a/4AA-large/train/NSIH-traj-state0.pdb b/4AA-large/train/NSIH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2772eb2308fb56d89be8aa37aaf453b5d55621c5 --- /dev/null +++ b/4AA-large/train/NSIH-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.642 1.443 -0.986 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.493 1.308 0.836 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 25 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 26 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 33 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 34 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 35 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 36 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 37 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 38 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 39 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 40 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 41 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 42 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 43 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 44 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 45 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 55 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 56 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 57 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 58 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 59 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 60 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 61 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 62 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT HIS A 4 15.662 9.061 0.075 1.00 0.00 O +TER 65 HIS A 4 +END diff --git a/4AA-large/train/NTCE-traj-arrays.npz b/4AA-large/train/NTCE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8e60418282a177c9d26d0211bc88e98c3c76324d --- /dev/null +++ b/4AA-large/train/NTCE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3c08ea7a1b0b75c0de4c41e6a2b5b807e6829d5e01a57a685f88024a482e812d +size 95759104 diff --git a/4AA-large/train/NTCE-traj-state0.pdb b/4AA-large/train/NTCE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bcfdbf1fbfe08be7e39f97ee33410c4a932b0c85 --- /dev/null +++ b/4AA-large/train/NTCE-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.498 1.312 0.842 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.629 1.442 -0.978 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 23 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 24 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 25 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 26 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 27 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 28 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 29 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 39 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 40 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 50 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 51 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 52 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 53 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 54 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 55 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT GLU A 4 15.666 9.052 0.060 1.00 0.00 O +TER 58 GLU A 4 +END diff --git a/4AA-large/train/NTEP-traj-arrays.npz b/4AA-large/train/NTEP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..49ca6d4d3e2d5135dc30e12938e2f0a79c28dd27 --- /dev/null +++ b/4AA-large/train/NTEP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e8a1b9902d353a7dd10190417aa643e8cdcaa84d5d31a700a8e95a2371533490 +size 100673977 diff --git a/4AA-large/train/NTEP-traj-state0.pdb b/4AA-large/train/NTEP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bc7ab7c89bea53f98afeef00838e5b41c8a84967 --- /dev/null +++ b/4AA-large/train/NTEP-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.499 1.307 0.842 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.621 1.442 -0.972 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 23 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 24 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 25 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 26 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 27 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 28 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 29 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 39 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 40 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 41 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 42 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 43 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 44 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 48 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 49 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 50 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 51 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 52 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 53 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 54 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 55 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 56 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 57 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 58 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 59 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 60 OXT PRO A 4 15.666 7.079 1.225 1.00 0.00 O +TER 61 PRO A 4 +END diff --git a/4AA-large/train/NTST-traj-arrays.npz b/4AA-large/train/NTST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5bc045b38241ef397ddc7651a91effba601202d0 --- /dev/null +++ b/4AA-large/train/NTST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ae1699592c7c0b167e0ae42c4bed572f2cbe2ddb62952aa69665bb26b7e571a3 +size 94089476 diff --git a/4AA-large/train/NTST-traj-state0.pdb b/4AA-large/train/NTST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..24a575496ffc4afa9b0624a126645cd9ba678e69 --- /dev/null +++ b/4AA-large/train/NTST-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.628 1.449 -0.978 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.498 1.308 0.841 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 23 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 24 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 25 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 26 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 27 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 28 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 29 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 39 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 40 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 48 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 49 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 50 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 51 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 52 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 53 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 54 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT THR A 4 15.667 9.040 0.033 1.00 0.00 O +TER 57 THR A 4 +END diff --git a/4AA-large/train/NVAI-traj-arrays.npz b/4AA-large/train/NVAI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b7f00a815c7e66699bfe888d606bd23040297243 --- /dev/null +++ b/4AA-large/train/NVAI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:39e6d5690849c9a541dc5d4bda47c4e510c85a631607e2268eeb63f3abe74d1a +size 104097432 diff --git a/4AA-large/train/NVAI-traj-state0.pdb b/4AA-large/train/NVAI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..118f0b16b2eff93146d967ba16487387f0247edd --- /dev/null +++ b/4AA-large/train/NVAI-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.495 1.304 0.836 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.642 1.443 -0.987 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 40 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 48 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 49 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 50 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 51 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 52 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 53 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 54 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 55 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 56 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 57 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 58 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 59 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 60 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT ILE A 4 15.666 9.050 0.070 1.00 0.00 O +TER 63 ILE A 4 +END diff --git a/4AA-large/train/NVFD-traj-arrays.npz b/4AA-large/train/NVFD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9e5978b2257be9a2aded2916ba48d1a46f59bb5c --- /dev/null +++ b/4AA-large/train/NVFD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1e5893a1d38ebf97ff39d0617613e9c8b1af2ba62d7e85213c5b7b927b899466 +size 108988326 diff --git a/4AA-large/train/NVFD-traj-state0.pdb b/4AA-large/train/NVFD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4b2246cec9633eb03168defaa548a1540bb21702 --- /dev/null +++ b/4AA-large/train/NVFD-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.633 1.437 -0.980 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.500 1.306 0.843 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 41 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 42 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 43 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 44 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 45 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 46 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 47 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 48 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 49 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 50 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 51 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 61 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 62 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 63 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ASP A 4 15.665 9.061 0.059 1.00 0.00 O +TER 66 ASP A 4 +END diff --git a/4AA-large/train/NVIL-traj-arrays.npz b/4AA-large/train/NVIL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c56d4e5e3198c784e2aef5bdfb3622092a67b979 --- /dev/null +++ b/4AA-large/train/NVIL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7a6ab17e0ba607cf3eea8bd64509c0c2aa4e71a43d1adadcb794f1ea8e70a956 +size 119020484 diff --git a/4AA-large/train/NVIL-traj-state0.pdb b/4AA-large/train/NVIL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..90e507d8d1200f507941c5e06344cb1349a2123e --- /dev/null +++ b/4AA-large/train/NVIL-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.496 1.303 0.838 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.636 1.446 -0.983 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 38 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 39 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 40 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 41 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 42 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 43 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 44 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 45 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 46 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 47 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 48 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 49 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 50 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 62 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 63 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 64 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 65 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 68 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT LEU A 4 15.666 9.062 0.048 1.00 0.00 O +TER 72 LEU A 4 +END diff --git a/4AA-large/train/NVPD-traj-arrays.npz b/4AA-large/train/NVPD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..44b07ed712eab718a66b0e2b36ce33476941f2e1 --- /dev/null +++ b/4AA-large/train/NVPD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:09b9738b33251b87799dfa9b80d4cdd25d1ef2de39b87cae3d292e2a898814f4 +size 99124634 diff --git a/4AA-large/train/NVPD-traj-state0.pdb b/4AA-large/train/NVPD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1072cd4b6bae39bc44cd2f73bfb75a06857d3eca --- /dev/null +++ b/4AA-large/train/NVPD-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.651 1.453 -0.995 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.482 1.312 0.826 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 35 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 36 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 37 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 38 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 39 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 40 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 41 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 42 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 43 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 44 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 45 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 46 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 47 N ASP A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 48 H ASP A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 49 CA ASP A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 50 HA ASP A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 51 CB ASP A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 52 HB2 ASP A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 53 HB3 ASP A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 54 CG ASP A 4 8.413 10.776 -3.839 1.00 0.00 C +ATOM 55 OD1 ASP A 4 8.131 10.205 -4.926 1.00 0.00 O +ATOM 56 OD2 ASP A 4 8.518 12.020 -3.670 1.00 0.00 O +ATOM 57 C ASP A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 58 O ASP A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 59 OXT ASP A 4 10.740 11.487 -3.539 1.00 0.00 O +TER 60 ASP A 4 +END diff --git a/4AA-large/train/NVPK-traj-arrays.npz b/4AA-large/train/NVPK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bdc29965eb0d7675663aaaa390848873dff10269 --- /dev/null +++ b/4AA-large/train/NVPK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f56ce605e40683de0247ca2e3ec3d140691dcc89d155988628812bf8cc4d9a56 +size 115802778 diff --git a/4AA-large/train/NVPK-traj-state0.pdb b/4AA-large/train/NVPK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..038665c08fc1ac876a63cd6e6e75a84d11d598eb --- /dev/null +++ b/4AA-large/train/NVPK-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.637 1.443 -0.983 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.497 1.315 0.842 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 35 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 36 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 37 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 38 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 39 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 40 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 41 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 42 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 43 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 44 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 45 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 46 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 47 N LYS A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 48 H LYS A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 49 CA LYS A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 50 HA LYS A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 51 CB LYS A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 52 HB2 LYS A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 53 HB3 LYS A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 54 CG LYS A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 55 HG2 LYS A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 56 HG3 LYS A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 57 CD LYS A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 58 HD2 LYS A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 59 HD3 LYS A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 60 CE LYS A 4 6.702 12.036 -5.134 1.00 0.00 C +ATOM 61 HE2 LYS A 4 7.299 12.943 -5.041 1.00 0.00 H +ATOM 62 HE3 LYS A 4 6.992 11.502 -6.039 1.00 0.00 H +ATOM 63 NZ LYS A 4 5.278 12.394 -5.212 1.00 0.00 N +ATOM 64 HZ1 LYS A 4 5.009 12.889 -4.375 1.00 0.00 H +ATOM 65 HZ2 LYS A 4 5.122 12.984 -6.017 1.00 0.00 H +ATOM 66 HZ3 LYS A 4 4.724 11.553 -5.299 1.00 0.00 H +ATOM 67 C LYS A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 68 O LYS A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 69 OXT LYS A 4 10.709 11.499 -3.526 1.00 0.00 O +TER 70 LYS A 4 +END diff --git a/4AA-large/train/NVVA-traj-arrays.npz b/4AA-large/train/NVVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4afbb0d9691265628b368b0fe1322ccdd9e346f9 --- /dev/null +++ b/4AA-large/train/NVVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:68d691dc0377fb909280c32329e1b2a67acb89b11e8f839e13bfa8a13a284f36 +size 99066944 diff --git a/4AA-large/train/NVVA-traj-state0.pdb b/4AA-large/train/NVVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e0cee7bc9723c12d75fe60a54989f05ccd08ee3d --- /dev/null +++ b/4AA-large/train/NVVA-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.494 1.309 0.839 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.638 1.444 -0.984 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 40 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 41 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 42 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 43 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 46 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 56 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ALA A 4 15.666 9.033 0.015 1.00 0.00 O +TER 60 ALA A 4 +END diff --git a/4AA-large/train/NVVN-traj-arrays.npz b/4AA-large/train/NVVN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b2e2a077f520da586f791fc2e415ed6ffd6d7124 --- /dev/null +++ b/4AA-large/train/NVVN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d37ddc4e7546b29b8a227c2e960ed478385540ece74feebb44392939b0edfdf4 +size 105735599 diff --git a/4AA-large/train/NVVN-traj-state0.pdb b/4AA-large/train/NVVN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3f4e97a69a3e2be788a0be5d32d62c577798c6b8 --- /dev/null +++ b/4AA-large/train/NVVN-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.637 1.442 -0.983 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.496 1.306 0.838 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 40 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 41 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 42 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 43 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 46 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 57 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 58 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 59 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 60 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 61 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ASN A 4 15.664 9.064 0.065 1.00 0.00 O +TER 64 ASN A 4 +END diff --git a/4AA-large/train/NVYT-traj-arrays.npz b/4AA-large/train/NVYT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..45210c7ceeaf2c6cbe707c7c2e9944ff08c6f988 --- /dev/null +++ b/4AA-large/train/NVYT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:10353ccc89605add893d4c0ea88c5dbc49683ccb01a83eff6bed4b91eb9da470 +size 113991292 diff --git a/4AA-large/train/NVYT-traj-state0.pdb b/4AA-large/train/NVYT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..61c52965598f45103499fa3991bf43b0b12dda3b --- /dev/null +++ b/4AA-large/train/NVYT-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.631 1.445 -0.979 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.494 1.312 0.838 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 42 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 43 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 44 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 45 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 46 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 47 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 48 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 49 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 50 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 51 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 52 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 61 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 62 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 63 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 64 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 65 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 66 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT THR A 4 15.668 9.039 -0.005 1.00 0.00 O +TER 69 THR A 4 +END diff --git a/4AA-large/train/NYVN-traj-arrays.npz b/4AA-large/train/NYVN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d337c1af4554c31d9d1f10c49b2dabc15a7f1b0b --- /dev/null +++ b/4AA-large/train/NYVN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f77af3df3066911fee311cdd83e26c4c959128e55c4d66bbde003d5af2c65993 +size 114125412 diff --git a/4AA-large/train/NYVN-traj-state0.pdb b/4AA-large/train/NYVN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..db6ca5d7c66ef9ae5d9ee28e8cc655ce236d0dd1 --- /dev/null +++ b/4AA-large/train/NYVN-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.643 1.448 -0.988 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.498 1.303 0.839 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 26 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 27 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 28 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 29 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 30 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 31 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 32 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 33 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 34 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 35 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 36 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 45 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 46 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 47 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 48 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 51 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 62 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 63 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 64 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 65 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 66 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ASN A 4 15.664 9.066 0.065 1.00 0.00 O +TER 69 ASN A 4 +END diff --git a/4AA-large/train/QAAK-traj-arrays.npz b/4AA-large/train/QAAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d5dceb31b02502d3004101d9d2aa61cd29346535 --- /dev/null +++ b/4AA-large/train/QAAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aed4d2f8df57accfd24ab56771cc73337259201d5ab81d55d66c78560290fbdb +size 104070246 diff --git a/4AA-large/train/QAAK-traj-state0.pdb b/4AA-large/train/QAAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f448c9e2d578a1237a70901c4f4f599deace5ded --- /dev/null +++ b/4AA-large/train/QAAK-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.492 1.307 0.834 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.646 1.447 -0.990 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 37 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 48 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 49 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 50 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 51 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 52 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 53 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 54 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 55 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 56 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 57 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 58 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 59 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 60 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT LYS A 4 15.665 9.048 0.063 1.00 0.00 O +TER 63 LYS A 4 +END diff --git a/4AA-large/train/QAAR-traj-arrays.npz b/4AA-large/train/QAAR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..42bd78c370f9b5a1e5c0bcd2ed448b37be50b7c8 --- /dev/null +++ b/4AA-large/train/QAAR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c21a446763a355db0b1fd08fbd13e739d963342b41052df115f77d0d8d697d1c +size 107411745 diff --git a/4AA-large/train/QAAR-traj-state0.pdb b/4AA-large/train/QAAR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c1819cd1fda5d2167e5bba11ebeff21287743cbb --- /dev/null +++ b/4AA-large/train/QAAR-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.646 1.446 -0.990 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.493 1.301 0.834 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 37 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 48 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 49 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 50 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 51 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 52 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 53 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 54 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 55 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 56 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 57 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 58 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 59 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 60 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 61 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 62 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ARG A 4 15.665 9.049 0.064 1.00 0.00 O +TER 65 ARG A 4 +END diff --git a/4AA-large/train/QATF-traj-arrays.npz b/4AA-large/train/QATF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..60d3d5a82aa8f9b387f671dbc345a36f640ea33f --- /dev/null +++ b/4AA-large/train/QATF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7c7506bf138b24ea8b27c07cf2e74fde4ddfd19eb94dd10fc72752df7b9eb137 +size 107354885 diff --git a/4AA-large/train/QATF-traj-state0.pdb b/4AA-large/train/QATF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..53ccacaaafd9b808e831471072d731a4399865df --- /dev/null +++ b/4AA-large/train/QATF-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.489 1.299 0.829 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.650 1.441 -0.993 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 37 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 38 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 39 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 40 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 41 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 42 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 52 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 53 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 54 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 55 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 56 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 57 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 58 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 59 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 60 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 61 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 62 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT PHE A 4 15.661 9.061 0.079 1.00 0.00 O +TER 65 PHE A 4 +END diff --git a/4AA-large/train/QDAF-traj-arrays.npz b/4AA-large/train/QDAF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4870705953a0a3a67a1eff8dbf8f5e05ca5589df --- /dev/null +++ b/4AA-large/train/QDAF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:69f116c3fea9eb551bc98d659e4a0f9ef8d2210382e7f6eadab645a9f25a9527 +size 104065872 diff --git a/4AA-large/train/QDAF-traj-state0.pdb b/4AA-large/train/QDAF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e9173901dce54da908279cd07c70935c880e782 --- /dev/null +++ b/4AA-large/train/QDAF-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.646 1.444 -0.990 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.491 1.304 0.833 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 39 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 50 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 51 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 52 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 53 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 54 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 55 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 56 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 57 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 58 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 59 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 60 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT PHE A 4 15.661 9.061 0.080 1.00 0.00 O +TER 63 PHE A 4 +END diff --git a/4AA-large/train/QDEE-traj-arrays.npz b/4AA-large/train/QDEE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2cd4f4159682118345bb30c77592b7d30cae2abe --- /dev/null +++ b/4AA-large/train/QDEE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f4212cfeaa41c04d2099976cceebeb2157f71057d72284ad2e1e46adf4a59ec2 +size 104022399 diff --git a/4AA-large/train/QDEE-traj-state0.pdb b/4AA-large/train/QDEE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ea56559cbcc63d0d970853e17f0283fc1798ee5f --- /dev/null +++ b/4AA-large/train/QDEE-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.647 1.445 -0.990 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.492 1.306 0.834 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 40 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 41 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 42 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 43 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 44 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 45 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 55 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 56 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 57 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 58 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 59 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 60 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT GLU A 4 15.666 9.053 0.053 1.00 0.00 O +TER 63 GLU A 4 +END diff --git a/4AA-large/train/QDKG-traj-arrays.npz b/4AA-large/train/QDKG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d00160eca2c35b98aefde8bd63c51c58a6c484c9 --- /dev/null +++ b/4AA-large/train/QDKG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:edfa31b1d48bcbefdcc4f2709df2a930510cc5b82b875df966f1e6ca798dc7cb +size 102353937 diff --git a/4AA-large/train/QDKG-traj-state0.pdb b/4AA-large/train/QDKG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..128b04b760d6af5477d3c1ad8c34a7419e534717 --- /dev/null +++ b/4AA-large/train/QDKG-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.651 1.443 -0.993 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.493 1.307 0.835 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 43 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 46 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 47 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 48 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 49 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 50 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 51 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 52 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 59 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 60 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 61 OXT GLY A 4 15.647 9.043 -0.022 1.00 0.00 O +TER 62 GLY A 4 +END diff --git a/4AA-large/train/QDLM-traj-arrays.npz b/4AA-large/train/QDLM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..18bc11d420a74be9ecbe5de6ee506f7200d57c2d --- /dev/null +++ b/4AA-large/train/QDLM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:90449c7a2e0cac2fc505233a99a750dbdd3c0d1639d855b3695adaddbeb11dbe +size 114053399 diff --git a/4AA-large/train/QDLM-traj-state0.pdb b/4AA-large/train/QDLM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cdf95f8dec6ba1399441a2de3b3b1af1505b5d07 --- /dev/null +++ b/4AA-large/train/QDLM-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.640 1.452 -0.986 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.492 1.303 0.834 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 42 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 43 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 44 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 45 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 46 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 48 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 62 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 63 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 64 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 65 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 66 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT MET A 4 15.665 9.053 0.050 1.00 0.00 O +TER 69 MET A 4 +END diff --git a/4AA-large/train/QDQR-traj-arrays.npz b/4AA-large/train/QDQR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2e54b0edfe0ac6cd4077f3dfe6159a31eef22e36 --- /dev/null +++ b/4AA-large/train/QDQR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9d7abfecb011f1046c47496f3d46deb29e714372a8bd6b19951a0b5211441b63 +size 122362239 diff --git a/4AA-large/train/QDQR-traj-state0.pdb b/4AA-large/train/QDQR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6f5a12e8f19e23fbc68f8414536b55836871827d --- /dev/null +++ b/4AA-large/train/QDQR-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.632 1.442 -0.980 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.503 1.306 0.845 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 43 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 44 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 45 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 46 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 47 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 62 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 63 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 64 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 65 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 66 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 67 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 68 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 69 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 70 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 71 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT ARG A 4 15.666 9.052 0.045 1.00 0.00 O +TER 74 ARG A 4 +END diff --git a/4AA-large/train/QDSH-traj-arrays.npz b/4AA-large/train/QDSH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..53814693f753648533fea1426f2e9b6abb77b259 --- /dev/null +++ b/4AA-large/train/QDSH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:68ec4760aefd43d077f07f62fd68276cfc361036fe3aa9229b95b950b65e2fb9 +size 100713276 diff --git a/4AA-large/train/QDSH-traj-state0.pdb b/4AA-large/train/QDSH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8a11c2c7b3b1b5d4edb0932c5184c7ed678753ca --- /dev/null +++ b/4AA-large/train/QDSH-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.493 1.297 0.833 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.646 1.441 -0.989 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 40 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 41 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 51 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 52 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 53 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 54 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 55 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 56 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 57 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 58 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT HIS A 4 15.662 9.060 0.080 1.00 0.00 O +TER 61 HIS A 4 +END diff --git a/4AA-large/train/QDTS-traj-arrays.npz b/4AA-large/train/QDTS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2ee29bb419851ec82b66bd2152b741a2936f69ac --- /dev/null +++ b/4AA-large/train/QDTS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:095e4f8833cb8c5c1e224b6e88ec9a553cfec918ec6e20d39640b32a81de0fad +size 95737211 diff --git a/4AA-large/train/QDTS-traj-state0.pdb b/4AA-large/train/QDTS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4d4beb08f443643fc7ad5aaf3cf972b7244f2937 --- /dev/null +++ b/4AA-large/train/QDTS-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.648 1.444 -0.991 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.486 1.300 0.826 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 38 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 39 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 40 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 41 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 42 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 43 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 44 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 54 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 55 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT SER A 4 15.666 9.047 0.050 1.00 0.00 O +TER 58 SER A 4 +END diff --git a/4AA-large/train/QDVG-traj-arrays.npz b/4AA-large/train/QDVG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3e893b94329c265cb1e2769139399f304146757d --- /dev/null +++ b/4AA-large/train/QDVG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6bf09fa4b22771f4035d4839c5cab08695de6a23011706c7fade87405b07ef85 +size 92408973 diff --git a/4AA-large/train/QDVG-traj-state0.pdb b/4AA-large/train/QDVG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2135bd09c596e10f58c2a2a1e47e201d88bc1fb1 --- /dev/null +++ b/4AA-large/train/QDVG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.648 1.441 -0.991 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.492 1.306 0.833 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 39 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 40 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 41 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 42 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 45 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.647 9.042 -0.006 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-large/train/QDYS-traj-arrays.npz b/4AA-large/train/QDYS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..df4c4fa7d0cf27a4da3890bffaf23201ccd9de63 --- /dev/null +++ b/4AA-large/train/QDYS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:849fd18d00eec7c2be60d1795f86367742eee3a7e5ae839554c1020b4fc3feff +size 107300131 diff --git a/4AA-large/train/QDYS-traj-state0.pdb b/4AA-large/train/QDYS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..40f4a8a9b479f60e3ef11a27301b7ed95b582af2 --- /dev/null +++ b/4AA-large/train/QDYS-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.648 1.442 -0.991 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.492 1.301 0.833 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 40 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 41 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 42 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 43 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 44 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 45 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 46 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 47 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 48 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 49 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 50 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 51 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 61 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 62 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT SER A 4 15.667 9.047 0.007 1.00 0.00 O +TER 65 SER A 4 +END diff --git a/4AA-large/train/QEDS-traj-arrays.npz b/4AA-large/train/QEDS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3bd175b059085570d201249e2c42b640cff4a384 --- /dev/null +++ b/4AA-large/train/QEDS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:19815f0b217ebc258633bc56bc08b4a77439011542d1357de7f0afae19f76fce +size 97403576 diff --git a/4AA-large/train/QEDS-traj-state0.pdb b/4AA-large/train/QEDS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6ccdeef154eeb4527c51d29a4bfe30686c2c513c --- /dev/null +++ b/4AA-large/train/QEDS-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.492 1.299 0.832 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.642 1.442 -0.987 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 43 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 44 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 45 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 55 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 56 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT SER A 4 15.666 9.052 0.033 1.00 0.00 O +TER 59 SER A 4 +END diff --git a/4AA-large/train/QEHQ-traj-arrays.npz b/4AA-large/train/QEHQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..53cb9c467b065f8e1f7e8ce06028067c49b7e568 --- /dev/null +++ b/4AA-large/train/QEHQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e52a0e2c78c23ab5bc1dd14ab064a3687888ff282dd6ccfd2cbc311fee39d13 +size 115706201 diff --git a/4AA-large/train/QEHQ-traj-state0.pdb b/4AA-large/train/QEHQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bd62fdc5cb00607870e89caa0b05133a00f03f0c --- /dev/null +++ b/4AA-large/train/QEHQ-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.642 1.445 -0.988 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.487 1.303 0.828 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 43 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 44 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 45 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 46 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 47 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 48 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 49 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 50 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 63 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 64 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 65 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 66 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 67 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT GLN A 4 15.667 9.056 0.030 1.00 0.00 O +TER 70 GLN A 4 +END diff --git a/4AA-large/train/QELN-traj-arrays.npz b/4AA-large/train/QELN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9e82e27dbec14156c678b64553ed32ca82087bfe --- /dev/null +++ b/4AA-large/train/QELN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:30b0ca2739d1454b086e4ecdf9316d3215820bb443dd2d7a2b1fda67beef5844 +size 114082722 diff --git a/4AA-large/train/QELN-traj-state0.pdb b/4AA-large/train/QELN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f35a3320d6cd3e472e97ce4637ecabee4cdbaee6 --- /dev/null +++ b/4AA-large/train/QELN-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.649 1.442 -0.992 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.487 1.303 0.828 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 45 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 46 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 47 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 48 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 49 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 50 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 51 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 52 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 62 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 63 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 64 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 65 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 66 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ASN A 4 15.664 9.068 0.061 1.00 0.00 O +TER 69 ASN A 4 +END diff --git a/4AA-large/train/QEPE-traj-arrays.npz b/4AA-large/train/QEPE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8379b97fcb9a54a0a3ffc9e704c752f7b19369d4 --- /dev/null +++ b/4AA-large/train/QEPE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9cb751874518ad69f6fa9a0e5a1115cdeca79022198b158c2442f698bd30022b +size 107481432 diff --git a/4AA-large/train/QEPE-traj-state0.pdb b/4AA-large/train/QEPE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..223774dd303d3ae22817a968aed7ea456a6f97a2 --- /dev/null +++ b/4AA-large/train/QEPE-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.643 1.443 -0.987 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.493 1.299 0.833 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 37 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 38 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 39 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 40 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 41 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 42 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 43 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 44 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 45 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 46 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 47 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 48 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 49 N GLU A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 50 H GLU A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 51 CA GLU A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 52 HA GLU A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 53 CB GLU A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 54 HB2 GLU A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 55 HB3 GLU A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 56 CG GLU A 4 8.416 10.766 -3.826 1.00 0.00 C +ATOM 57 HG2 GLU A 4 9.013 11.673 -3.733 1.00 0.00 H +ATOM 58 HG3 GLU A 4 8.706 10.232 -4.730 1.00 0.00 H +ATOM 59 CD GLU A 4 6.937 11.137 -3.907 1.00 0.00 C +ATOM 60 OE1 GLU A 4 6.572 12.185 -3.310 1.00 0.00 O +ATOM 61 OE2 GLU A 4 6.185 10.370 -4.566 1.00 0.00 O +ATOM 62 C GLU A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 63 O GLU A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 64 OXT GLU A 4 10.712 11.498 -3.527 1.00 0.00 O +TER 65 GLU A 4 +END diff --git a/4AA-large/train/QEVR-traj-arrays.npz b/4AA-large/train/QEVR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7db14e6a30a596b8fff565073863ab3de9cf5078 --- /dev/null +++ b/4AA-large/train/QEVR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4709fa9cca00c7cf802d15772474c4b0fd7953760f868f814c401cca6c037f3e +size 125774637 diff --git a/4AA-large/train/QEVR-traj-state0.pdb b/4AA-large/train/QEVR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..318a824611534b67d7e11cc14368855bb237f5df --- /dev/null +++ b/4AA-large/train/QEVR-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.490 1.304 0.831 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.649 1.442 -0.992 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 42 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 43 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 44 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 45 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 48 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 65 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 66 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 67 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 68 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 69 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 70 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 71 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 72 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 73 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT ARG A 4 15.665 9.051 0.059 1.00 0.00 O +TER 76 ARG A 4 +END diff --git a/4AA-large/train/QEYE-traj-arrays.npz b/4AA-large/train/QEYE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf17b96f6f5c9e75954df064b24d1322ea406762 --- /dev/null +++ b/4AA-large/train/QEYE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a6eb653c8bc2682ce23e40c1d7811b0c151a35e077ff953378721f976b9f6766 +size 119007790 diff --git a/4AA-large/train/QEYE-traj-state0.pdb b/4AA-large/train/QEYE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..146eec9705c378dcce6af191e279057b6138f53a --- /dev/null +++ b/4AA-large/train/QEYE-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.642 1.444 -0.987 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.493 1.305 0.836 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 43 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 44 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 45 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 46 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 47 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 48 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 49 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 50 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 51 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 52 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 53 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 54 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 64 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 65 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 66 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 67 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 68 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 69 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT GLU A 4 15.667 9.051 0.023 1.00 0.00 O +TER 72 GLU A 4 +END diff --git a/4AA-large/train/QFGS-traj-arrays.npz b/4AA-large/train/QFGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d991e4d68cbef5694dedc43ae6946351b3b026c1 --- /dev/null +++ b/4AA-large/train/QFGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9e2d8d33912f447a7445bc384db0019544e88cd4f8023e2c0d35c46281daf48d +size 97474245 diff --git a/4AA-large/train/QFGS-traj-state0.pdb b/4AA-large/train/QFGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..263c80e5c940d513bf7c04c171e63958b52e3995 --- /dev/null +++ b/4AA-large/train/QFGS-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.490 1.301 0.831 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.647 1.444 -0.990 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 29 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 30 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 31 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 32 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 33 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 34 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 35 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 36 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 37 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 38 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 45 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 46 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 47 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 48 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 49 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 50 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 51 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 52 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 53 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 54 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 55 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 56 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 57 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 58 OXT SER A 4 15.694 8.978 0.052 1.00 0.00 O +TER 59 SER A 4 +END diff --git a/4AA-large/train/QFQR-traj-arrays.npz b/4AA-large/train/QFQR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..20cc5f04f37ca01b334e9a16a01a22f4f243cc2d --- /dev/null +++ b/4AA-large/train/QFQR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4d726be006ada337a3b814ad74b0e92a2d2896af5d03031a7026b1dbc08f9015 +size 135731860 diff --git a/4AA-large/train/QFQR-traj-state0.pdb b/4AA-large/train/QFQR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bc26e6935781540d3d71fcab5216b2d0d4753a3a --- /dev/null +++ b/4AA-large/train/QFQR-traj-state0.pdb @@ -0,0 +1,84 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.643 1.443 -0.988 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.492 1.314 0.837 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 29 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 30 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 31 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 32 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 33 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 34 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 35 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 36 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 37 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 38 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 51 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 52 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 53 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 54 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 55 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 65 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 66 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 67 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 68 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 70 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 71 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 72 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 73 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 74 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 75 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 76 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 77 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 78 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 79 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 80 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 81 OXT ARG A 4 15.666 9.053 0.046 1.00 0.00 O +TER 82 ARG A 4 +END diff --git a/4AA-large/train/QGAH-traj-arrays.npz b/4AA-large/train/QGAH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..61c69d6ce2fa5faf6f6a9ab1ef678fa9a96403f6 --- /dev/null +++ b/4AA-large/train/QGAH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ae735f38487cd51436380beb114a424034114541d223cd315773872c7a70b6dd +size 90705591 diff --git a/4AA-large/train/QGAH-traj-state0.pdb b/4AA-large/train/QGAH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ea21262dfbe998632f66d52366ebf8d4223afc97 --- /dev/null +++ b/4AA-large/train/QGAH-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.649 1.452 -0.993 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.488 1.298 0.827 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N ALA A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H ALA A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA ALA A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA ALA A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB ALA A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB1 ALA A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 33 HB2 ALA A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 34 HB3 ALA A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 35 C ALA A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 36 O ALA A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 37 N HIS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 38 H HIS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 39 CA HIS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 40 HA HIS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 41 CB HIS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 42 HB2 HIS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 43 HB3 HIS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 44 CG HIS A 4 15.848 7.015 -1.321 1.00 0.00 C +ATOM 45 ND1 HIS A 4 16.510 6.410 -2.383 1.00 0.00 N +ATOM 46 CE1 HIS A 4 17.808 6.542 -2.183 1.00 0.00 C +ATOM 47 HE1 HIS A 4 18.516 6.133 -2.905 1.00 0.00 H +ATOM 48 NE2 HIS A 4 18.003 7.191 -1.062 1.00 0.00 N +ATOM 49 HE2 HIS A 4 18.907 7.424 -0.677 1.00 0.00 H +ATOM 50 CD2 HIS A 4 16.809 7.505 -0.492 1.00 0.00 C +ATOM 51 HD2 HIS A 4 16.781 8.050 0.451 1.00 0.00 H +ATOM 52 C HIS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 53 O HIS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 54 OXT HIS A 4 15.597 9.156 0.085 1.00 0.00 O +TER 55 HIS A 4 +END diff --git a/4AA-large/train/QGEA-traj-arrays.npz b/4AA-large/train/QGEA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..48a27041e6f41b6ec102b03ae14b662a304737a8 --- /dev/null +++ b/4AA-large/train/QGEA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:61f4d4ee18b21caea0eeca4fe33f8ab6101b5af696e0100be71c260a3d4a0491 +size 87308231 diff --git a/4AA-large/train/QGEA-traj-state0.pdb b/4AA-large/train/QGEA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a1a2c0169bb3a2ad6f442cc9d34c734c5044ac64 --- /dev/null +++ b/4AA-large/train/QGEA-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.648 1.446 -0.992 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.490 1.302 0.831 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N GLU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H GLU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA GLU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA GLU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB GLU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB2 GLU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 33 HB3 GLU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 34 CG GLU A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 35 HG2 GLU A 3 11.479 8.736 1.186 1.00 0.00 H +ATOM 36 HG3 GLU A 3 10.090 9.404 0.296 1.00 0.00 H +ATOM 37 CD GLU A 3 9.994 9.673 2.429 1.00 0.00 C +ATOM 38 OE1 GLU A 3 10.716 9.556 3.454 1.00 0.00 O +ATOM 39 OE2 GLU A 3 8.967 10.397 2.334 1.00 0.00 O +ATOM 40 C GLU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 41 O GLU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 42 N ALA A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 43 H ALA A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 44 CA ALA A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 45 HA ALA A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 46 CB ALA A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 50 C ALA A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 51 O ALA A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 52 OXT ALA A 4 15.601 9.132 0.007 1.00 0.00 O +TER 53 ALA A 4 +END diff --git a/4AA-large/train/QGHV-traj-arrays.npz b/4AA-large/train/QGHV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a6636cddc26daad68867bab1a03da48d85af4f2c --- /dev/null +++ b/4AA-large/train/QGHV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5ae96e931782b978465893d96c6392cdd5cb5c6e5288341f62214270c38ea8cb +size 100620045 diff --git a/4AA-large/train/QGHV-traj-state0.pdb b/4AA-large/train/QGHV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f11dd703b4f3cd024b13f0b5ea121d90af8c7f54 --- /dev/null +++ b/4AA-large/train/QGHV-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.651 1.447 -0.993 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.491 1.306 0.833 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N HIS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H HIS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA HIS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA HIS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB HIS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB2 HIS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 33 HB3 HIS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 34 CG HIS A 3 10.330 8.898 1.321 1.00 0.00 C +ATOM 35 ND1 HIS A 3 10.062 9.754 2.383 1.00 0.00 N +ATOM 36 CE1 HIS A 3 10.730 10.874 2.183 1.00 0.00 C +ATOM 37 HE1 HIS A 3 10.658 11.688 2.905 1.00 0.00 H +ATOM 38 NE2 HIS A 3 11.401 10.776 1.062 1.00 0.00 N +ATOM 39 HE2 HIS A 3 11.994 11.497 0.677 1.00 0.00 H +ATOM 40 CD2 HIS A 3 11.180 9.561 0.492 1.00 0.00 C +ATOM 41 HD2 HIS A 3 11.662 9.306 -0.451 1.00 0.00 H +ATOM 42 C HIS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 43 O HIS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 44 N VAL A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 45 H VAL A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 46 CA VAL A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 47 HA VAL A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 48 CB VAL A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 49 HB VAL A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 50 CG1 VAL A 4 13.845 7.754 -2.490 1.00 0.00 C +ATOM 51 HG11 VAL A 4 14.181 8.791 -2.481 1.00 0.00 H +ATOM 52 HG12 VAL A 4 14.243 7.250 -3.371 1.00 0.00 H +ATOM 53 HG13 VAL A 4 12.756 7.725 -2.517 1.00 0.00 H +ATOM 54 CG2 VAL A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 55 HG21 VAL A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 56 HG22 VAL A 4 16.264 6.585 -2.075 1.00 0.00 H +ATOM 57 HG23 VAL A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 58 C VAL A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 59 O VAL A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 60 OXT VAL A 4 15.603 9.152 0.027 1.00 0.00 O +TER 61 VAL A 4 +END diff --git a/4AA-large/train/QGRN-traj-arrays.npz b/4AA-large/train/QGRN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8806a3c6c7087fb8ca26609f95e844616bc7216f --- /dev/null +++ b/4AA-large/train/QGRN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14dcd46ed6642c370691fa8334a0973208693eca573f2c83b15b2ed1c701cb8d +size 108924250 diff --git a/4AA-large/train/QGRN-traj-state0.pdb b/4AA-large/train/QGRN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5bbc56b3cb74d20dbed9c78a511bc984ea5ef2b4 --- /dev/null +++ b/4AA-large/train/QGRN-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.492 1.309 0.835 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.648 1.436 -0.991 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N ARG A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H ARG A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA ARG A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA ARG A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB ARG A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB2 ARG A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 33 HB3 ARG A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 34 CG ARG A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 35 HG2 ARG A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 36 HG3 ARG A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 37 CD ARG A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 38 HD2 ARG A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 39 HD3 ARG A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 40 NE ARG A 3 10.644 11.019 2.424 1.00 0.00 N +ATOM 41 HE ARG A 3 11.252 11.259 1.655 1.00 0.00 H +ATOM 42 CZ ARG A 3 10.457 11.915 3.389 1.00 0.00 C +ATOM 43 NH1 ARG A 3 9.670 11.672 4.434 1.00 0.00 N +ATOM 44 HH11 ARG A 3 9.195 10.784 4.509 1.00 0.00 H +ATOM 45 HH12 ARG A 3 9.552 12.376 5.148 1.00 0.00 H +ATOM 46 NH2 ARG A 3 11.085 13.083 3.287 1.00 0.00 N +ATOM 47 HH21 ARG A 3 11.681 13.264 2.492 1.00 0.00 H +ATOM 48 HH22 ARG A 3 10.962 13.783 4.004 1.00 0.00 H +ATOM 49 C ARG A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 50 O ARG A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 51 N ASN A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 52 H ASN A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 53 CA ASN A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 54 HA ASN A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 55 CB ASN A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 56 HB2 ASN A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 57 HB3 ASN A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 58 CG ASN A 4 15.863 7.067 -1.232 1.00 0.00 C +ATOM 59 OD1 ASN A 4 16.480 7.604 -0.315 1.00 0.00 O +ATOM 60 ND2 ASN A 4 16.468 6.477 -2.266 1.00 0.00 N +ATOM 61 HD21 ASN A 4 17.477 6.461 -2.315 1.00 0.00 H +ATOM 62 HD22 ASN A 4 15.914 6.050 -2.994 1.00 0.00 H +ATOM 63 C ASN A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 64 O ASN A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 65 OXT ASN A 4 15.600 9.163 0.046 1.00 0.00 O +TER 66 ASN A 4 +END diff --git a/4AA-large/train/QGTG-traj-arrays.npz b/4AA-large/train/QGTG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9e2c42cc4f142afc618c608da3af9b7f5b31b002 --- /dev/null +++ b/4AA-large/train/QGTG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ffbc824aa0e977af3436b9e00758636ad28634be60d4f2d697c7d3cf1390b690 +size 80719852 diff --git a/4AA-large/train/QGTG-traj-state0.pdb b/4AA-large/train/QGTG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8ee63a0cd3024de24fe15281a3cdbede694faf18 --- /dev/null +++ b/4AA-large/train/QGTG-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.648 1.446 -0.991 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.491 1.306 0.833 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N THR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H THR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA THR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA THR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB THR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB THR A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 33 CG2 THR A 3 8.210 7.705 1.244 1.00 0.00 C +ATOM 34 HG21 THR A 3 7.723 6.730 1.271 1.00 0.00 H +ATOM 35 HG22 THR A 3 7.921 8.279 2.125 1.00 0.00 H +ATOM 36 HG23 THR A 3 7.902 8.240 0.346 1.00 0.00 H +ATOM 37 OG1 THR A 3 10.126 6.817 2.411 1.00 0.00 O +ATOM 38 HG1 THR A 3 9.873 7.322 3.187 1.00 0.00 H +ATOM 39 C THR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 40 O THR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 41 N GLY A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 42 H GLY A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 43 CA GLY A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 44 HA2 GLY A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 45 HA3 GLY A 4 14.154 7.243 -0.890 1.00 0.00 H +ATOM 46 C GLY A 4 14.297 9.185 0.000 1.00 0.00 C +ATOM 47 O GLY A 4 13.510 10.130 0.000 1.00 0.00 O +ATOM 48 OXT GLY A 4 15.583 9.136 -0.002 1.00 0.00 O +TER 49 GLY A 4 +END diff --git a/4AA-large/train/QGTI-traj-arrays.npz b/4AA-large/train/QGTI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e9c9db551666a8db0f695eaaa01030933bff6cc6 --- /dev/null +++ b/4AA-large/train/QGTI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:37861ce498f94308db7b1778761189a354484dead84a9689031ac5d3d582401e +size 100672072 diff --git a/4AA-large/train/QGTI-traj-state0.pdb b/4AA-large/train/QGTI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a2b6aa17717a232d7a47793d8ca2b3d0bf09c2a5 --- /dev/null +++ b/4AA-large/train/QGTI-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.488 1.303 0.829 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.652 1.441 -0.994 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N THR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H THR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA THR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA THR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB THR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB THR A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 33 CG2 THR A 3 8.210 7.705 1.244 1.00 0.00 C +ATOM 34 HG21 THR A 3 7.723 6.730 1.271 1.00 0.00 H +ATOM 35 HG22 THR A 3 7.921 8.279 2.125 1.00 0.00 H +ATOM 36 HG23 THR A 3 7.902 8.240 0.346 1.00 0.00 H +ATOM 37 OG1 THR A 3 10.126 6.817 2.411 1.00 0.00 O +ATOM 38 HG1 THR A 3 9.873 7.322 3.187 1.00 0.00 H +ATOM 39 C THR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 40 O THR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 41 N ILE A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 42 H ILE A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 43 CA ILE A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 44 HA ILE A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 45 CB ILE A 4 14.301 7.040 -1.245 1.00 0.00 C +ATOM 46 HB ILE A 4 13.950 6.008 -1.246 1.00 0.00 H +ATOM 47 CG2 ILE A 4 13.784 7.753 -2.490 1.00 0.00 C +ATOM 48 HG21 ILE A 4 14.134 8.785 -2.491 1.00 0.00 H +ATOM 49 HG22 ILE A 4 14.153 7.244 -3.381 1.00 0.00 H +ATOM 50 HG23 ILE A 4 12.694 7.740 -2.491 1.00 0.00 H +ATOM 51 CG1 ILE A 4 15.826 7.059 -1.245 1.00 0.00 C +ATOM 52 HG12 ILE A 4 16.177 8.090 -1.245 1.00 0.00 H +ATOM 53 HG13 ILE A 4 16.196 6.549 -0.355 1.00 0.00 H +ATOM 54 CD1 ILE A 4 16.343 6.346 -2.490 1.00 0.00 C +ATOM 55 HD11 ILE A 4 15.973 6.855 -3.381 1.00 0.00 H +ATOM 56 HD12 ILE A 4 17.433 6.359 -2.491 1.00 0.00 H +ATOM 57 HD13 ILE A 4 15.992 5.314 -2.491 1.00 0.00 H +ATOM 58 C ILE A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 59 O ILE A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 60 OXT ILE A 4 15.602 9.148 0.069 1.00 0.00 O +TER 61 ILE A 4 +END diff --git a/4AA-large/train/QHRV-traj-arrays.npz b/4AA-large/train/QHRV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4ba72a4725950afec48a128fb722d12676dfe0f6 --- /dev/null +++ b/4AA-large/train/QHRV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1fc0f9832cf6f087876a1dfa355eb41f2736a64b6d45c711c7de7ca74b4d1e79 +size 128948292 diff --git a/4AA-large/train/QHRV-traj-state0.pdb b/4AA-large/train/QHRV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c1d011d5d01bde1ca8bcc95bed3d0855a4bdc19b --- /dev/null +++ b/4AA-large/train/QHRV-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.649 1.448 -0.992 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.494 1.302 0.835 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 29 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 30 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 31 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 32 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 33 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 34 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 35 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 50 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 51 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 52 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 53 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 54 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 55 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 56 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 57 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 58 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 59 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 68 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 69 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 70 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 71 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 72 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 73 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 74 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 75 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT VAL A 4 15.667 9.052 0.040 1.00 0.00 O +TER 78 VAL A 4 +END diff --git a/4AA-large/train/QKKV-traj-arrays.npz b/4AA-large/train/QKKV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ec7efd109793a43b8a8cc14e266b5c361951f656 --- /dev/null +++ b/4AA-large/train/QKKV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f9a9c2a04dec2c5a50aa3dff47896df64ce6ca89b4bf140ee703b16f48c26b39 +size 134022525 diff --git a/4AA-large/train/QKKV-traj-state0.pdb b/4AA-large/train/QKKV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e03e21194fb8641c5b82f1a923747ebedcdc3b9d --- /dev/null +++ b/4AA-large/train/QKKV-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.632 1.453 -0.982 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.492 1.309 0.837 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 36 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 40 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 56 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 57 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 58 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 59 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 60 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 61 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 62 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 69 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 70 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 71 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 72 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 73 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 74 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 75 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 76 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 77 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 78 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT VAL A 4 15.667 9.051 0.042 1.00 0.00 O +TER 81 VAL A 4 +END diff --git a/4AA-large/train/QKQS-traj-arrays.npz b/4AA-large/train/QKQS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9a7518592b6846f99a434d643821119c96aeabbf --- /dev/null +++ b/4AA-large/train/QKQS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:63511c5ccc4c8f8d147834262e4fca7f19d3f08e7130fdd105462b70bd8443fc +size 117379292 diff --git a/4AA-large/train/QKQS-traj-state0.pdb b/4AA-large/train/QKQS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..50b652c9dd0ab73d7012c9a93ac55997951bf099 --- /dev/null +++ b/4AA-large/train/QKQS-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.494 1.302 0.835 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.650 1.446 -0.993 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 36 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 40 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 53 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 54 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 55 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 56 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 57 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 67 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 68 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT SER A 4 15.666 9.049 0.032 1.00 0.00 O +TER 71 SER A 4 +END diff --git a/4AA-large/train/QKRE-traj-arrays.npz b/4AA-large/train/QKRE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1c3e2988760bcd9463e2f0bb6d36b6ce3311ff4d --- /dev/null +++ b/4AA-large/train/QKRE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:27a6f477f427cbf06cc3a889e3df0978a5e203580e2207adb67d2b2ba30dcfd1 +size 135642890 diff --git a/4AA-large/train/QKRE-traj-state0.pdb b/4AA-large/train/QKRE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2cdf9184210f3fb406c1fb55226710d6d03a11f9 --- /dev/null +++ b/4AA-large/train/QKRE-traj-state0.pdb @@ -0,0 +1,84 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.501 1.296 0.840 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.634 1.439 -0.981 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 36 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 40 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 56 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 57 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 58 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 59 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 60 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 61 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 62 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 63 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 64 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 65 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 66 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 67 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 68 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 69 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 70 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 71 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 72 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 73 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 74 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 75 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 76 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 77 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 78 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 79 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 80 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 81 OXT GLU A 4 15.666 9.053 0.044 1.00 0.00 O +TER 82 GLU A 4 +END diff --git a/4AA-large/train/QKTS-traj-arrays.npz b/4AA-large/train/QKTS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c57a72fd52fb92022b2026c9ab424baecf099780 --- /dev/null +++ b/4AA-large/train/QKTS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cb582fe0e32af10baea24e2d527da92dd20948b6c8a4c67459e0e99fadfefac0 +size 112433824 diff --git a/4AA-large/train/QKTS-traj-state0.pdb b/4AA-large/train/QKTS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7eac69a7208f48110034c5086075dd9ddbe49086 --- /dev/null +++ b/4AA-large/train/QKTS-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.628 1.443 -0.977 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.507 1.304 0.848 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 36 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 40 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 49 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 50 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 51 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 52 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 53 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 54 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 64 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 65 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT SER A 4 15.666 9.047 0.050 1.00 0.00 O +TER 68 SER A 4 +END diff --git a/4AA-large/train/QLIT-traj-arrays.npz b/4AA-large/train/QLIT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c10ea195d064d22f0b09cc2a6e2a2bf9031a0ccf --- /dev/null +++ b/4AA-large/train/QLIT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:067dcb669582b3d8524b646f93ceeb607986b7b9e17b7708781447228182d478 +size 120686499 diff --git a/4AA-large/train/QLIT-traj-state0.pdb b/4AA-large/train/QLIT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bf7ddf149ac0642e1eded87624cd79381675d921 --- /dev/null +++ b/4AA-large/train/QLIT-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.491 1.303 0.832 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.646 1.444 -0.990 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 30 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 31 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 32 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 33 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 36 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 44 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 45 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 46 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 47 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 48 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 49 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 50 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 51 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 52 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 53 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 54 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 55 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 56 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 64 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 65 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 66 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 67 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 68 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 69 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 70 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT THR A 4 15.667 9.041 0.028 1.00 0.00 O +TER 73 THR A 4 +END diff --git a/4AA-large/train/QLLR-traj-arrays.npz b/4AA-large/train/QLLR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..08ff18c00bea92620396045ff4bb287077b19c2f --- /dev/null +++ b/4AA-large/train/QLLR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:83e2c6d8a7b34bfcc65f60ada21c4869b865e03cc7ec75b4f30cb76504890b5d +size 137377358 diff --git a/4AA-large/train/QLLR-traj-state0.pdb b/4AA-large/train/QLLR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3ab9f47c8c8595d18ee4cfda6cd3635c59626934 --- /dev/null +++ b/4AA-large/train/QLLR-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.645 1.441 -0.989 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.493 1.305 0.835 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 30 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 31 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 32 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 33 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 36 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 49 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 50 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 51 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 52 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 55 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 56 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 66 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 67 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 68 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 69 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 70 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 71 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 72 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 73 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 74 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 75 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 76 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 77 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 78 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 79 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 80 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 81 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 82 OXT ARG A 4 15.665 9.055 0.055 1.00 0.00 O +TER 83 ARG A 4 +END diff --git a/4AA-large/train/QLLY-traj-arrays.npz b/4AA-large/train/QLLY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1bebe9b29c9821329ce33fcd636b0a75059a24e2 --- /dev/null +++ b/4AA-large/train/QLLY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bbf8f9dc64b5b8f543030774faa21450c9310cf6dfb4b54451a0c347620b679e +size 132327050 diff --git a/4AA-large/train/QLLY-traj-state0.pdb b/4AA-large/train/QLLY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c44e1437892652ba8c41dbc3fb1ffa89eff339ce --- /dev/null +++ b/4AA-large/train/QLLY-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.493 1.297 0.833 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.644 1.445 -0.988 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 30 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 31 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 32 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 33 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 36 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 49 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 50 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 51 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 52 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 55 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 56 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 66 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 67 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 68 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 69 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 70 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 71 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 72 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 73 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 74 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 75 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 76 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 77 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT TYR A 4 15.661 9.070 0.065 1.00 0.00 O +TER 80 TYR A 4 +END diff --git a/4AA-large/train/QLTG-traj-arrays.npz b/4AA-large/train/QLTG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e7a683650183a2370db034e5c39f075dd94d2a1e --- /dev/null +++ b/4AA-large/train/QLTG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:76176c22344929d2a6b5f3abe2526f669c1d6b6ed2c1ecebb713c5b6d964b308 +size 100731302 diff --git a/4AA-large/train/QLTG-traj-state0.pdb b/4AA-large/train/QLTG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ff7332cad54325241b4f878891e28a571212bbce --- /dev/null +++ b/4AA-large/train/QLTG-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.643 1.443 -0.988 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.492 1.304 0.834 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 30 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 31 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 32 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 33 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 36 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 45 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 46 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 47 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 48 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 49 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 50 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 51 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 58 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 59 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 60 OXT GLY A 4 15.647 9.040 -0.002 1.00 0.00 O +TER 61 GLY A 4 +END diff --git a/4AA-large/train/QLVQ-traj-arrays.npz b/4AA-large/train/QLVQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ee52df4a499e1687dd3a9f6186e2fbcdd672f44d --- /dev/null +++ b/4AA-large/train/QLVQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6ba0eeacf98654faa2e16d7a3cb1cb5fb5ebb7906b5c93271cb611cf24acd225 +size 120723239 diff --git a/4AA-large/train/QLVQ-traj-state0.pdb b/4AA-large/train/QLVQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a73fa60c3f90c73e710b75e1f61ddee16d2972a3 --- /dev/null +++ b/4AA-large/train/QLVQ-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.648 1.442 -0.991 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.489 1.305 0.832 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 30 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 31 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 32 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 33 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 36 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 46 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 47 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 48 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 49 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 52 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 53 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 66 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 67 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 68 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 69 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 70 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT GLN A 4 15.666 9.052 0.060 1.00 0.00 O +TER 73 GLN A 4 +END diff --git a/4AA-large/train/QNSR-traj-arrays.npz b/4AA-large/train/QNSR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bd9425b96b3b8009a08f568ca68371ab2084cc1e --- /dev/null +++ b/4AA-large/train/QNSR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2d51fcaaf46ccfaaa9b37f54f64fd0eb88d7927db0b3c4e8a90a0088588f2e98 +size 115770425 diff --git a/4AA-large/train/QNSR-traj-state0.pdb b/4AA-large/train/QNSR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e132c445f0a94139ba7d4ea08f5b05d73002c8ba --- /dev/null +++ b/4AA-large/train/QNSR-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.489 1.307 0.831 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.650 1.442 -0.992 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 28 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 29 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 30 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 31 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 32 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 42 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 43 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 55 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 56 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 57 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 58 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 59 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 60 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 61 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 62 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 63 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 64 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 65 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 66 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 67 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT ARG A 4 15.665 9.051 0.060 1.00 0.00 O +TER 70 ARG A 4 +END diff --git a/4AA-large/train/QPGG-traj-arrays.npz b/4AA-large/train/QPGG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6aba2fb07dafde30d2540380a125844e92aa1e30 --- /dev/null +++ b/4AA-large/train/QPGG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c2444d9891bd4d2eec588d8057da5c9c931d4514b08b5b5bc219f6b4a0bb8341 +size 80812033 diff --git a/4AA-large/train/QPGG-traj-state0.pdb b/4AA-large/train/QPGG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5b9a5c28d19f4b908f783648197a2f1e56d26d49 --- /dev/null +++ b/4AA-large/train/QPGG-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.490 1.301 0.831 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.649 1.436 -0.991 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 22 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 23 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 24 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 25 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 26 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 27 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 28 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 29 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 30 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 31 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 32 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 33 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 34 N GLY A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 35 H GLY A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 36 CA GLY A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.909 1.488 2.574 1.00 0.00 H +ATOM 39 C GLY A 3 11.670 2.699 2.445 1.00 0.00 C +ATOM 40 O GLY A 3 12.179 3.278 1.488 1.00 0.00 O +ATOM 41 N GLY A 4 12.387 2.176 3.442 1.00 0.00 N +ATOM 42 H GLY A 4 11.923 1.710 4.208 1.00 0.00 H +ATOM 43 CA GLY A 4 13.834 2.254 3.466 1.00 0.00 C +ATOM 44 HA2 GLY A 4 14.240 1.756 2.586 1.00 0.00 H +ATOM 45 HA3 GLY A 4 14.142 3.300 3.467 1.00 0.00 H +ATOM 46 C GLY A 4 14.381 1.576 4.715 1.00 0.00 C +ATOM 47 O GLY A 4 13.618 1.063 5.530 1.00 0.00 O +ATOM 48 OXT GLY A 4 15.663 1.677 4.680 1.00 0.00 O +TER 49 GLY A 4 +END diff --git a/4AA-large/train/QPGS-traj-arrays.npz b/4AA-large/train/QPGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..434defc0b2d47d66621c06c85e23e0e5fe9d4836 --- /dev/null +++ b/4AA-large/train/QPGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:516f69cb8d0c98f65f5da53a6d1c1ba0ed83aaca2d891ea402bfd6bbfefa61a1 +size 87451619 diff --git a/4AA-large/train/QPGS-traj-state0.pdb b/4AA-large/train/QPGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6c4560a87cada1ab67ff29a71a4e0263e3344e36 --- /dev/null +++ b/4AA-large/train/QPGS-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.486 1.299 0.827 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.648 1.440 -0.991 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 22 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 23 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 24 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 25 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 26 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 27 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 28 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 29 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 30 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 31 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 32 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 33 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 34 N GLY A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 35 H GLY A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 36 CA GLY A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.909 1.488 2.574 1.00 0.00 H +ATOM 39 C GLY A 3 11.670 2.699 2.445 1.00 0.00 C +ATOM 40 O GLY A 3 12.179 3.278 1.488 1.00 0.00 O +ATOM 41 N SER A 4 12.387 2.176 3.442 1.00 0.00 N +ATOM 42 H SER A 4 11.923 1.710 4.208 1.00 0.00 H +ATOM 43 CA SER A 4 13.834 2.254 3.466 1.00 0.00 C +ATOM 44 HA SER A 4 14.240 1.756 2.586 1.00 0.00 H +ATOM 45 CB SER A 4 14.306 3.704 3.468 1.00 0.00 C +ATOM 46 HB2 SER A 4 13.945 4.205 2.569 1.00 0.00 H +ATOM 47 HB3 SER A 4 13.914 4.214 4.348 1.00 0.00 H +ATOM 48 OG SER A 4 15.735 3.741 3.492 1.00 0.00 O +ATOM 49 HG SER A 4 16.032 4.654 3.493 1.00 0.00 H +ATOM 50 C SER A 4 14.398 1.581 4.709 1.00 0.00 C +ATOM 51 O SER A 4 13.647 1.063 5.533 1.00 0.00 O +ATOM 52 OXT SER A 4 15.685 1.631 4.661 1.00 0.00 O +TER 53 SER A 4 +END diff --git a/4AA-large/train/QQDS-traj-arrays.npz b/4AA-large/train/QQDS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..20fbf30d0b7b3b2e4f59dd79183c589c8f8e75ee --- /dev/null +++ b/4AA-large/train/QQDS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad063adef55778536dcb76e9001c7c79897af931db7044349755ac9d2a38c91c +size 100741990 diff --git a/4AA-large/train/QQDS-traj-state0.pdb b/4AA-large/train/QQDS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..273865adb054f943d1d66f23261972f6ed2cdf7e --- /dev/null +++ b/4AA-large/train/QQDS-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.645 1.446 -0.989 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.491 1.301 0.832 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 31 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 32 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 33 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 34 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 35 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 45 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 46 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 47 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 57 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 58 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT SER A 4 15.666 9.052 0.033 1.00 0.00 O +TER 61 SER A 4 +END diff --git a/4AA-large/train/QQEE-traj-arrays.npz b/4AA-large/train/QQEE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..57ad5099b8923b7b74b2ddaa83631d0981fb8775 --- /dev/null +++ b/4AA-large/train/QQEE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:56a9b6143f9699736edddf4655b5cf570c28fc1e8924167401be59bf32a160ca +size 112387204 diff --git a/4AA-large/train/QQEE-traj-state0.pdb b/4AA-large/train/QQEE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a3d6616446c418bf76121a44b449adb8b86388ea --- /dev/null +++ b/4AA-large/train/QQEE-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.649 1.440 -0.991 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.491 1.306 0.833 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 31 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 32 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 33 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 34 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 35 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 45 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 46 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 47 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 48 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 49 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 50 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 62 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 63 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 64 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 65 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT GLU A 4 15.666 9.053 0.053 1.00 0.00 O +TER 68 GLU A 4 +END diff --git a/4AA-large/train/QQGC-traj-arrays.npz b/4AA-large/train/QQGC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d9d1157a1b1411f9b7b347499c55fc5952ffbf2f --- /dev/null +++ b/4AA-large/train/QQGC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bf5fdde582145c448540bec6d7472dbf2569a0a34f9a3953acdbf99935a18a65 +size 92466405 diff --git a/4AA-large/train/QQGC-traj-state0.pdb b/4AA-large/train/QQGC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..256d7b23369623f069e117c2ac8ec0f5102e6296 --- /dev/null +++ b/4AA-large/train/QQGC-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.490 1.304 0.832 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.646 1.444 -0.990 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 31 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 32 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 33 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 34 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 35 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 42 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 43 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 44 N CYS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 45 H CYS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 46 CA CYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 47 HA CYS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 48 CB CYS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 49 HB2 CYS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 50 HB3 CYS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 51 SG CYS A 4 16.185 6.815 -1.366 1.00 0.00 S +ATOM 52 HG CYS A 4 16.203 6.150 -2.518 1.00 0.00 H +ATOM 53 C CYS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 54 O CYS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 55 OXT CYS A 4 15.693 8.974 0.049 1.00 0.00 O +TER 56 CYS A 4 +END diff --git a/4AA-large/train/QQVK-traj-arrays.npz b/4AA-large/train/QQVK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b9995e8ea28c7f36458bd7c872bd1af515c873ff --- /dev/null +++ b/4AA-large/train/QQVK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8a0855e4108195945cebb27a27a8a633495c675bb3f450485f19647d9952bf82 +size 125766915 diff --git a/4AA-large/train/QQVK-traj-state0.pdb b/4AA-large/train/QQVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d12c489a44d016af08d0353da5d2d2c291078f65 --- /dev/null +++ b/4AA-large/train/QQVK-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.643 1.430 -0.986 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.495 1.311 0.838 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 31 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 32 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 33 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 34 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 35 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 44 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 45 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 46 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 47 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 50 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 67 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 68 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 69 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 70 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 71 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 72 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 73 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LYS A 4 15.665 9.051 0.058 1.00 0.00 O +TER 76 LYS A 4 +END diff --git a/4AA-large/train/QRGG-traj-arrays.npz b/4AA-large/train/QRGG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eedf5cda7dda51f0ccfb021f62e519cd36b45119 --- /dev/null +++ b/4AA-large/train/QRGG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:54c27cd5d58a2389ece325cb96480e2a1ed7e7481ff824496ddd7a8ab1c4ea91 +size 97534705 diff --git a/4AA-large/train/QRGG-traj-state0.pdb b/4AA-large/train/QRGG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..81604724176b438e3abbeddba0b3b0e1fd72ddff --- /dev/null +++ b/4AA-large/train/QRGG-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.644 1.444 -0.989 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.492 1.303 0.833 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 34 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 35 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 36 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 37 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 38 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 39 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 40 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 41 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 42 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 49 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 50 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 51 N GLY A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 52 H GLY A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 53 CA GLY A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 54 HA2 GLY A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 55 HA3 GLY A 4 14.200 7.114 -0.890 1.00 0.00 H +ATOM 56 C GLY A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 57 O GLY A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 58 OXT GLY A 4 15.675 8.972 0.000 1.00 0.00 O +TER 59 GLY A 4 +END diff --git a/4AA-large/train/QRTC-traj-arrays.npz b/4AA-large/train/QRTC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b0abb300d6fcff8d6566895cba63524776f1bf8b --- /dev/null +++ b/4AA-large/train/QRTC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:391f58c548df6e0555ce8bb03dec9ba0a3b3f9984253e9af636632c5ec8aa24e +size 115810250 diff --git a/4AA-large/train/QRTC-traj-state0.pdb b/4AA-large/train/QRTC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..340e1dbd2972b2ab482843defdbb068ce9bd2fd2 --- /dev/null +++ b/4AA-large/train/QRTC-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.493 1.302 0.834 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.640 1.445 -0.986 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 34 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 35 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 36 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 37 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 38 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 39 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 40 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 41 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 42 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 50 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 51 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 52 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 53 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 54 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 55 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 56 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 66 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 67 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT CYS A 4 15.665 9.043 0.048 1.00 0.00 O +TER 70 CYS A 4 +END diff --git a/4AA-large/train/QSED-traj-arrays.npz b/4AA-large/train/QSED-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6193a941b7d813f286179a7fed3286f40de86fa4 --- /dev/null +++ b/4AA-large/train/QSED-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e3a1850ca54af2700f55d5d08044b4156e40761bec56b0c9b55cbbb99a975699 +size 97323796 diff --git a/4AA-large/train/QSED-traj-state0.pdb b/4AA-large/train/QSED-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e4102ecf3a788f1e66fbb807b2c66191a498a242 --- /dev/null +++ b/4AA-large/train/QSED-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.489 1.307 0.831 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.646 1.443 -0.990 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 28 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 29 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 39 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 40 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 41 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 42 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 43 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 44 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 54 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 55 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 56 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT ASP A 4 15.664 9.059 0.084 1.00 0.00 O +TER 59 ASP A 4 +END diff --git a/4AA-large/train/QSLK-traj-arrays.npz b/4AA-large/train/QSLK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7d0c080aad81a449243b28130ddeab77f2cca9da --- /dev/null +++ b/4AA-large/train/QSLK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eeae43cc372d17f9610e3f206da7c535a10e85f70be965b8d3062959e93ab48b +size 120696220 diff --git a/4AA-large/train/QSLK-traj-state0.pdb b/4AA-large/train/QSLK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d1b6e27a3a538ce7a47e6b330656f7f2e4647b22 --- /dev/null +++ b/4AA-large/train/QSLK-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.492 1.296 0.831 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.642 1.441 -0.987 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 28 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 29 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 41 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 42 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 43 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 44 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 47 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 64 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 65 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 66 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 67 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 68 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 69 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 70 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT LYS A 4 15.665 9.054 0.054 1.00 0.00 O +TER 73 LYS A 4 +END diff --git a/4AA-large/train/QSYD-traj-arrays.npz b/4AA-large/train/QSYD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..44497f8299253fad22a3f7d902858c77687dd8c9 --- /dev/null +++ b/4AA-large/train/QSYD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb7a478e5244c0e5e1c68bd158e73a48a43f5147e65ffc50a1b7c86f647d8320 +size 107291408 diff --git a/4AA-large/train/QSYD-traj-state0.pdb b/4AA-large/train/QSYD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cc153c5a9b7ccca784812fbdc64702d437424c53 --- /dev/null +++ b/4AA-large/train/QSYD-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.646 1.443 -0.989 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.492 1.298 0.832 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 28 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 29 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 39 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 40 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 41 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 42 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 43 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 44 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 45 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 46 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 47 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 48 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 49 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 50 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 60 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 61 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 62 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ASP A 4 15.666 9.058 0.054 1.00 0.00 O +TER 65 ASP A 4 +END diff --git a/4AA-large/train/QTPL-traj-arrays.npz b/4AA-large/train/QTPL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..270678d472c1fae304a29fb92bd874754a823b3c --- /dev/null +++ b/4AA-large/train/QTPL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:05557252c2ece24f7d579b7284b399c05066b4fdd7d029d6510af71a3de13771 +size 112461978 diff --git a/4AA-large/train/QTPL-traj-state0.pdb b/4AA-large/train/QTPL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4aa4ead6412e90892ff085c4e87c23502bd8e435 --- /dev/null +++ b/4AA-large/train/QTPL-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.634 1.445 -0.981 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.497 1.302 0.838 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 27 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 28 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 29 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 30 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 31 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 32 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 36 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 37 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 38 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 39 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 40 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 41 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 42 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 43 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 44 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 45 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 46 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 47 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 48 N LEU A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 49 H LEU A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 50 CA LEU A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 51 HA LEU A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 52 CB LEU A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 53 HB2 LEU A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 54 HB3 LEU A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 55 CG LEU A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 56 HG LEU A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 57 CD1 LEU A 4 8.820 10.026 -5.103 1.00 0.00 C +ATOM 58 HD11 LEU A 4 8.222 9.119 -5.197 1.00 0.00 H +ATOM 59 HD12 LEU A 4 8.652 10.663 -5.972 1.00 0.00 H +ATOM 60 HD13 LEU A 4 9.875 9.761 -5.045 1.00 0.00 H +ATOM 61 CD2 LEU A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 62 HD21 LEU A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 63 HD22 LEU A 4 6.768 11.782 -4.787 1.00 0.00 H +ATOM 64 HD23 LEU A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 65 C LEU A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 66 O LEU A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 67 OXT LEU A 4 10.711 11.509 -3.520 1.00 0.00 O +TER 68 LEU A 4 +END diff --git a/4AA-large/train/QTVN-traj-arrays.npz b/4AA-large/train/QTVN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6316b3e7bb409e07449f38d6866fa01f0b2f1543 --- /dev/null +++ b/4AA-large/train/QTVN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a0a79e812d37ee15687ea9b0493cff708a9ca0a1ca366dab1536efd0548b7fb1 +size 107392924 diff --git a/4AA-large/train/QTVN-traj-state0.pdb b/4AA-large/train/QTVN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..df4a71c6b5f0a8c86a8a581fa637f702cbb69bb6 --- /dev/null +++ b/4AA-large/train/QTVN-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.635 1.445 -0.982 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.496 1.303 0.838 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 27 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 28 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 29 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 30 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 31 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 32 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 41 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 42 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 43 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 44 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 47 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 58 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 59 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 60 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 61 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 62 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ASN A 4 15.664 9.064 0.064 1.00 0.00 O +TER 65 ASN A 4 +END diff --git a/4AA-large/train/QVAA-traj-arrays.npz b/4AA-large/train/QVAA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a49379479bf7d6f272d8d5203c494d9214b4c50b --- /dev/null +++ b/4AA-large/train/QVAA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9b188c6dc0d5fccd1091c0c0404ca3839f3dcd1133267f63e8c4deefe7000205 +size 94090473 diff --git a/4AA-large/train/QVAA-traj-state0.pdb b/4AA-large/train/QVAA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6412404b84b75095ff654b7ddc9591859cc65817 --- /dev/null +++ b/4AA-large/train/QVAA-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.640 1.439 -0.985 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.490 1.305 0.831 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 53 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT ALA A 4 15.666 9.031 0.021 1.00 0.00 O +TER 57 ALA A 4 +END diff --git a/4AA-large/train/QVGG-traj-arrays.npz b/4AA-large/train/QVGG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a3a24f991fe05c5139269ba936daccd285a432aa --- /dev/null +++ b/4AA-large/train/QVGG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7272c2cfd0eba8149af57f944bd9c3698697b4b3113a6295ec06c13fe9ea57f6 +size 84091275 diff --git a/4AA-large/train/QVGG-traj-state0.pdb b/4AA-large/train/QVGG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eab71cf04ab5c67f5c4116896055639d44438035 --- /dev/null +++ b/4AA-large/train/QVGG-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.637 1.442 -0.984 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.494 1.303 0.836 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 41 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 42 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 43 N GLY A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 44 H GLY A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 45 CA GLY A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 46 HA2 GLY A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 47 HA3 GLY A 4 14.200 7.114 -0.890 1.00 0.00 H +ATOM 48 C GLY A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 49 O GLY A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 50 OXT GLY A 4 15.675 8.971 0.000 1.00 0.00 O +TER 51 GLY A 4 +END diff --git a/4AA-large/train/QVHA-traj-arrays.npz b/4AA-large/train/QVHA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1b7cb827cfef8d5c640d4e590d37caa4c297a6e7 --- /dev/null +++ b/4AA-large/train/QVHA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f89793aac4d2a292daefd6eae27f084344be0e611811f12275809c04dbf21645 +size 105656033 diff --git a/4AA-large/train/QVHA-traj-state0.pdb b/4AA-large/train/QVHA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b6a88055d9b6f60a54b451927fc0167f63370c7a --- /dev/null +++ b/4AA-large/train/QVHA-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.500 1.297 0.841 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.639 1.438 -0.984 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 44 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 45 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 46 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 47 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 48 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 49 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 50 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 51 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ALA A 4 15.666 9.036 -0.015 1.00 0.00 O +TER 64 ALA A 4 +END diff --git a/4AA-large/train/QVIK-traj-arrays.npz b/4AA-large/train/QVIK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a3a948e5aa89f77f74dc83ffea5e7ee25e7817ea --- /dev/null +++ b/4AA-large/train/QVIK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dfe5777ab48a914e466ea9639862c945988099fe2a6a118dfc5fee5ac394ce73 +size 129010306 diff --git a/4AA-large/train/QVIK-traj-state0.pdb b/4AA-large/train/QVIK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3dadbeb68d2878d1595826751eef320d7180b53c --- /dev/null +++ b/4AA-large/train/QVIK-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.493 1.304 0.834 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.643 1.443 -0.988 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 41 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 42 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 43 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 44 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 45 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 46 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 47 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 48 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 49 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 50 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 51 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 52 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 53 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 68 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 69 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 70 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 71 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 72 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 73 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 74 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 75 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT LYS A 4 15.666 9.051 0.054 1.00 0.00 O +TER 78 LYS A 4 +END diff --git a/4AA-large/train/QVVR-traj-arrays.npz b/4AA-large/train/QVVR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e57bbcb9e9c341b18b2265232e92a765e09e3b73 --- /dev/null +++ b/4AA-large/train/QVVR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2b64f8eb6c3be0020a8a971f3b92cf5e233ca48c4707d96af73645a0c25d516c +size 127389473 diff --git a/4AA-large/train/QVVR-traj-state0.pdb b/4AA-large/train/QVVR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8dd9368a145223b8dd0cf50ecf0a02e318afbcc1 --- /dev/null +++ b/4AA-large/train/QVVR-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.494 1.301 0.835 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.643 1.445 -0.988 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 43 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 44 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 45 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 46 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 49 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 66 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 67 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 68 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 69 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 70 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 71 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 72 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 73 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 74 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT ARG A 4 15.665 9.051 0.059 1.00 0.00 O +TER 77 ARG A 4 +END diff --git a/4AA-large/train/QWPK-traj-arrays.npz b/4AA-large/train/QWPK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ff68634da94c7c2fed43bd4ebe3414cc73a5484d --- /dev/null +++ b/4AA-large/train/QWPK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4742e194219bddde6cccf6d848cafd90f782146ac7713fc99d4c61abf2efb14e +size 134140367 diff --git a/4AA-large/train/QWPK-traj-state0.pdb b/4AA-large/train/QWPK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1a087fbc4cdcb6a627ef24fd821ca0e009e2a684 --- /dev/null +++ b/4AA-large/train/QWPK-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.500 1.305 0.843 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.633 1.447 -0.981 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 29 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 30 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 31 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 32 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 33 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 34 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 35 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 36 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 37 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 38 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 39 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 40 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 41 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 42 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 46 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 47 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 48 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 49 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 50 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 51 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 52 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 53 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 54 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 55 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 56 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 57 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 58 N LYS A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 59 H LYS A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 60 CA LYS A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 61 HA LYS A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 62 CB LYS A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 63 HB2 LYS A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 64 HB3 LYS A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 65 CG LYS A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 66 HG2 LYS A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 67 HG3 LYS A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 68 CD LYS A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 69 HD2 LYS A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 70 HD3 LYS A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 71 CE LYS A 4 6.702 12.036 -5.134 1.00 0.00 C +ATOM 72 HE2 LYS A 4 7.299 12.943 -5.041 1.00 0.00 H +ATOM 73 HE3 LYS A 4 6.992 11.502 -6.039 1.00 0.00 H +ATOM 74 NZ LYS A 4 5.278 12.394 -5.212 1.00 0.00 N +ATOM 75 HZ1 LYS A 4 5.009 12.889 -4.375 1.00 0.00 H +ATOM 76 HZ2 LYS A 4 5.122 12.984 -6.017 1.00 0.00 H +ATOM 77 HZ3 LYS A 4 4.724 11.553 -5.299 1.00 0.00 H +ATOM 78 C LYS A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 79 O LYS A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 80 OXT LYS A 4 10.709 11.500 -3.526 1.00 0.00 O +TER 81 LYS A 4 +END diff --git a/4AA-large/train/QYAK-traj-arrays.npz b/4AA-large/train/QYAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a7b976396790fec5a10e08fe0fcc6e81417c40ba --- /dev/null +++ b/4AA-large/train/QYAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:80dc5089880f647bf8ef1e84d24d234784862c3319a5a7e0cd5850c2efd0479b +size 122476369 diff --git a/4AA-large/train/QYAK-traj-state0.pdb b/4AA-large/train/QYAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..08249f0719e7a221d170572267a3260eae010529 --- /dev/null +++ b/4AA-large/train/QYAK-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.633 1.428 -0.982 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.505 1.297 0.845 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 29 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 30 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 31 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 32 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 33 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 34 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 35 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 36 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 37 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 38 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 39 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 65 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 66 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 67 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 68 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 69 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 70 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 71 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT LYS A 4 15.665 9.050 0.064 1.00 0.00 O +TER 74 LYS A 4 +END diff --git a/4AA-large/train/QYFV-traj-arrays.npz b/4AA-large/train/QYFV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bd4178c049b861c3378fed178c07a91940efe2bb --- /dev/null +++ b/4AA-large/train/QYFV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bff42181e1de6df1574eb29619712901e549250d8f400d58cfada294e08b0c5b +size 129017698 diff --git a/4AA-large/train/QYFV-traj-state0.pdb b/4AA-large/train/QYFV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9535542277896f26ccadc79f24dbd27007ef3e31 --- /dev/null +++ b/4AA-large/train/QYFV-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.632 1.442 -0.979 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.502 1.298 0.843 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 29 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 30 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 31 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 32 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 33 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 34 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 35 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 36 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 37 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 38 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 39 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 49 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 50 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 51 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 52 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 53 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 54 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 55 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 56 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 57 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 58 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 59 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 68 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 69 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 70 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 71 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 72 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 73 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 74 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 75 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT VAL A 4 15.668 9.054 0.025 1.00 0.00 O +TER 78 VAL A 4 +END diff --git a/4AA-large/train/QYHT-traj-arrays.npz b/4AA-large/train/QYHT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7b952823444e68fb117d1754153cfce58b2cf999 --- /dev/null +++ b/4AA-large/train/QYHT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9dd0f519c69a4d5d1230d41d9997295e658d1e49b80b8f90a532a8d129e9ce55 +size 120718837 diff --git a/4AA-large/train/QYHT-traj-state0.pdb b/4AA-large/train/QYHT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..953662866930aca9a3a9c38b2cfe029b1d97b0e6 --- /dev/null +++ b/4AA-large/train/QYHT-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.642 1.436 -0.986 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.495 1.311 0.838 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 29 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 30 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 31 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 32 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 33 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 34 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 35 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 36 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 37 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 38 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 39 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 49 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 50 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 51 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 52 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 53 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 54 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 55 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 56 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 64 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 65 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 66 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 67 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 68 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 69 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 70 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT THR A 4 15.668 9.045 0.003 1.00 0.00 O +TER 73 THR A 4 +END diff --git a/4AA-large/train/QYLN-traj-arrays.npz b/4AA-large/train/QYLN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fbcc42dbf566d10b2df2f38e07c09f3527a7b687 --- /dev/null +++ b/4AA-large/train/QYLN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5194645ac53be93dbf21547a8a5fea2616d36b8b7ae003ae7cb3c31d17729717 +size 124078442 diff --git a/4AA-large/train/QYLN-traj-state0.pdb b/4AA-large/train/QYLN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..efa67aec7325615e083bd440b8c8e088e150d471 --- /dev/null +++ b/4AA-large/train/QYLN-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.647 1.438 -0.990 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.490 1.308 0.832 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 29 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 30 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 31 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 32 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 33 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 34 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 35 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 36 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 37 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 38 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 39 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 68 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 69 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 70 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 71 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 72 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT ASN A 4 15.664 9.070 0.061 1.00 0.00 O +TER 75 ASN A 4 +END diff --git a/4AA-large/train/QYNT-traj-arrays.npz b/4AA-large/train/QYNT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0d161545e8e97fc59d6c67cd1a2aff6befad6127 --- /dev/null +++ b/4AA-large/train/QYNT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5ba6af019463aa9e7a42568d98c6ef6cec0799ba2bc278db221f2fcfd2b1ec1a +size 115749433 diff --git a/4AA-large/train/QYNT-traj-state0.pdb b/4AA-large/train/QYNT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1ed978ea879447067dfbfede0d0a9f4d14e10c96 --- /dev/null +++ b/4AA-large/train/QYNT-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.474 1.298 0.814 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.659 1.446 -0.999 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 29 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 30 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 31 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 32 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 33 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 34 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 35 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 36 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 37 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 38 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 39 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 49 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 50 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 51 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 52 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 53 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 61 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 62 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 63 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 64 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 65 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 66 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 67 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT THR A 4 15.667 9.046 0.024 1.00 0.00 O +TER 70 THR A 4 +END diff --git a/4AA-large/train/RACK-traj-arrays.npz b/4AA-large/train/RACK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..61be80c50ff1c97cde8aed8ac4934846d5da99c3 --- /dev/null +++ b/4AA-large/train/RACK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f7231363afb52940715ab95c929a9acbaa6a4b113b67f5f5a5bdad583eaf321a +size 117292416 diff --git a/4AA-large/train/RACK-traj-state0.pdb b/4AA-large/train/RACK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f57cae864221f59781f48a968de5a75b9d935da8 --- /dev/null +++ b/4AA-large/train/RACK-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.645 1.447 -0.989 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.495 1.299 0.836 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 33 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 34 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 35 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 45 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 46 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 59 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 62 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 63 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 64 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 65 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 66 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 67 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 68 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT LYS A 4 15.665 9.051 0.056 1.00 0.00 O +TER 71 LYS A 4 +END diff --git a/4AA-large/train/RAEK-traj-arrays.npz b/4AA-large/train/RAEK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b4a2a91c463a62937b71827aa16d3fc15562b9a0 --- /dev/null +++ b/4AA-large/train/RAEK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3bb5040fa524dd962d22f577cadd81963eb96b12ded604bddf4bb550082ebcde +size 123922020 diff --git a/4AA-large/train/RAEK-traj-state0.pdb b/4AA-large/train/RAEK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..134c870b725435b6917e10d5915b1a1be9e2f037 --- /dev/null +++ b/4AA-large/train/RAEK-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.489 1.301 0.830 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.651 1.443 -0.993 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 33 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 34 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 35 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 45 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 46 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 47 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 48 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 49 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 50 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 66 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 67 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 68 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 69 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 70 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 71 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 72 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT LYS A 4 15.666 9.052 0.049 1.00 0.00 O +TER 75 LYS A 4 +END diff --git a/4AA-large/train/RALA-traj-arrays.npz b/4AA-large/train/RALA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..707f09dd90f09eb9a2ce6fa6939b9818d577d5ca --- /dev/null +++ b/4AA-large/train/RALA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:938f5f42a4c854421839ca7858f9a908992e07769acd5ca8c7f3aef72eb6a112 +size 110601302 diff --git a/4AA-large/train/RALA-traj-state0.pdb b/4AA-large/train/RALA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..028a054d845e4a1b046dce2dd5c2062551e68d77 --- /dev/null +++ b/4AA-large/train/RALA-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.485 1.304 0.827 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.646 1.441 -0.990 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 33 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 34 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 35 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 47 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 48 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 49 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 50 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 53 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 63 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT ALA A 4 15.665 9.036 0.012 1.00 0.00 O +TER 67 ALA A 4 +END diff --git a/4AA-large/train/RAVF-traj-arrays.npz b/4AA-large/train/RAVF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ad3a8680fae1a34b24ac9c7b8c8fbe11c118939a --- /dev/null +++ b/4AA-large/train/RAVF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e2eb3a2a2e2a11884eea392973428c826dc4227e9667c9af37665846746a9b91 +size 122252797 diff --git a/4AA-large/train/RAVF-traj-state0.pdb b/4AA-large/train/RAVF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..be95f0cfabe167939444d6b92f3bb58ab750afe4 --- /dev/null +++ b/4AA-large/train/RAVF-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.651 1.446 -0.993 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.489 1.296 0.828 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 33 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 34 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 35 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 44 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 45 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 46 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 47 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 50 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 61 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 62 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 63 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 64 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 65 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 66 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 67 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 68 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 69 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 70 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 71 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT PHE A 4 15.661 9.063 0.073 1.00 0.00 O +TER 74 PHE A 4 +END diff --git a/4AA-large/train/RAWY-traj-arrays.npz b/4AA-large/train/RAWY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6c46bb8369a588f2084c2efcef42ec55df5a5709 --- /dev/null +++ b/4AA-large/train/RAWY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:43b5bed8c800b3e625fd5938ce5227c506798cf4551cded704376058a6bcfa31 +size 137187296 diff --git a/4AA-large/train/RAWY-traj-state0.pdb b/4AA-large/train/RAWY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..465c648e256bca990cef8a60cd4642d2576156b5 --- /dev/null +++ b/4AA-large/train/RAWY-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.658 1.446 -0.999 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.475 1.302 0.816 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 33 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 34 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 35 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 45 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 46 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 47 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 48 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 49 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 50 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 51 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 52 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 53 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 54 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 55 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 56 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 57 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 58 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 59 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 69 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 70 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 71 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 72 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 73 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 74 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 75 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 76 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 77 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 78 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 79 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 80 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 81 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 82 OXT TYR A 4 15.663 9.064 0.073 1.00 0.00 O +TER 83 TYR A 4 +END diff --git a/4AA-large/train/RCDD-traj-arrays.npz b/4AA-large/train/RCDD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3f260ab21cc889a12b6d1cc92387c804276cc791 --- /dev/null +++ b/4AA-large/train/RCDD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7996f1d77cd1f5d854ea345079d163cf92995db465507611e798fcc591469b4f +size 103981546 diff --git a/4AA-large/train/RCDD-traj-state0.pdb b/4AA-large/train/RCDD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..501218abb1163e0eb587b5a29c491436fa1692b0 --- /dev/null +++ b/4AA-large/train/RCDD-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.647 1.445 -0.991 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.493 1.300 0.833 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 35 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 36 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 46 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 47 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 48 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 58 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 59 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 60 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT ASP A 4 15.664 9.063 0.080 1.00 0.00 O +TER 63 ASP A 4 +END diff --git a/4AA-large/train/RCDT-traj-arrays.npz b/4AA-large/train/RCDT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c2fe91d70fd6f3d67dbbae2434208483006726e4 --- /dev/null +++ b/4AA-large/train/RCDT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7ea6d375179ffcaff80500e079f623a61c0d56b429b97f79462ce9c519c070c7 +size 107307843 diff --git a/4AA-large/train/RCDT-traj-state0.pdb b/4AA-large/train/RCDT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b3defb2e156aff06726a191b991f6bb356c2503e --- /dev/null +++ b/4AA-large/train/RCDT-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.491 1.306 0.833 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.642 1.445 -0.988 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 35 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 36 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 46 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 47 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 48 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 56 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 57 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 58 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 59 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 60 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 61 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 62 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT THR A 4 15.667 9.044 0.020 1.00 0.00 O +TER 65 THR A 4 +END diff --git a/4AA-large/train/RCTK-traj-arrays.npz b/4AA-large/train/RCTK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..32890d1a99a5c9ea0a63c72a4bcb542d23464d8e --- /dev/null +++ b/4AA-large/train/RCTK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7b5b3cbc7245ca4879e3db22a6d7077d1e66e4aed0ad71876b9b9d921062071b +size 124011135 diff --git a/4AA-large/train/RCTK-traj-state0.pdb b/4AA-large/train/RCTK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d9baf98e2e59cb23f7753dd5e1ff512041cfeb4b --- /dev/null +++ b/4AA-large/train/RCTK-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.488 1.296 0.828 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.648 1.448 -0.992 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 35 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 36 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 44 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 45 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 46 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 47 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 48 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 49 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 50 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 66 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 67 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 68 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 69 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 70 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 71 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 72 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT LYS A 4 15.665 9.049 0.062 1.00 0.00 O +TER 75 LYS A 4 +END diff --git a/4AA-large/train/RDCI-traj-arrays.npz b/4AA-large/train/RDCI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a7cf944166b3677b6367247c3045753f9a09c88f --- /dev/null +++ b/4AA-large/train/RDCI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b43d538abd89bca27b4da98df5bcf59d8abba8d9f5a2a1f833c91a748f94eb65 +size 115663154 diff --git a/4AA-large/train/RDCI-traj-state0.pdb b/4AA-large/train/RDCI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e66c837dba83bc81d497bd4df3d69da463d8cbc0 --- /dev/null +++ b/4AA-large/train/RDCI-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.488 1.300 0.828 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.650 1.444 -0.993 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 35 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 36 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 37 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 47 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 48 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 55 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 56 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 57 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 58 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 59 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 60 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 61 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 62 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 63 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 64 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 65 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 66 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 67 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT ILE A 4 15.666 9.052 0.063 1.00 0.00 O +TER 70 ILE A 4 +END diff --git a/4AA-large/train/RDGE-traj-arrays.npz b/4AA-large/train/RDGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8549801c441ad1b53cd359aee2a599dc2861befb --- /dev/null +++ b/4AA-large/train/RDGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f39c935745be7efbd1ec13b0b7f9d2b9d2b08a94adef46b4f5be7ac135dfaec4 +size 102379671 diff --git a/4AA-large/train/RDGE-traj-state0.pdb b/4AA-large/train/RDGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..805b3fc8ee54883763910b6a1ecc00d619a3d794 --- /dev/null +++ b/4AA-large/train/RDGE-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.651 1.450 -0.994 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.485 1.301 0.825 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 35 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 36 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 37 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 44 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 45 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 46 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 47 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 48 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 49 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 50 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 51 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 52 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 53 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 54 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 55 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 56 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 57 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 58 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 59 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 60 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 61 OXT GLU A 4 15.694 8.982 0.068 1.00 0.00 O +TER 62 GLU A 4 +END diff --git a/4AA-large/train/RDKI-traj-arrays.npz b/4AA-large/train/RDKI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..974528f6bf58b8a9b5b065e9e59050c3a2942d27 --- /dev/null +++ b/4AA-large/train/RDKI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5aff685141807004ded8a2e1ea9658f3b296dba302bbed8d9bc65b45f0989ac3 +size 133928760 diff --git a/4AA-large/train/RDKI-traj-state0.pdb b/4AA-large/train/RDKI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..933e3415d74ef4845c7079ccd081a3190b0af01e --- /dev/null +++ b/4AA-large/train/RDKI-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.649 1.433 -0.991 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.488 1.301 0.829 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 35 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 36 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 37 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 53 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 54 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 55 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 56 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 57 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 58 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 59 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 66 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 67 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 68 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 69 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 70 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 71 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 72 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 73 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 74 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 75 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 76 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 77 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 78 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT ILE A 4 15.667 9.053 0.049 1.00 0.00 O +TER 81 ILE A 4 +END diff --git a/4AA-large/train/RDKS-traj-arrays.npz b/4AA-large/train/RDKS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d03a89ff88487da73ff78ae5ac9859424e4793f5 --- /dev/null +++ b/4AA-large/train/RDKS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:488818366cc2e97d30a1898e2dbd300b5412466ce349ea72383c8ad7fef9fca3 +size 120601574 diff --git a/4AA-large/train/RDKS-traj-state0.pdb b/4AA-large/train/RDKS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9fd31c54a9dc319065040a076b1595760c37ff21 --- /dev/null +++ b/4AA-large/train/RDKS-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.651 1.439 -0.993 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.488 1.301 0.828 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 35 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 36 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 37 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 53 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 54 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 55 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 56 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 57 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 58 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 59 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 69 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 70 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT SER A 4 15.666 9.049 0.030 1.00 0.00 O +TER 73 SER A 4 +END diff --git a/4AA-large/train/RDVL-traj-arrays.npz b/4AA-large/train/RDVL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..427cca551a0705aa7be545fb421347a741401f73 --- /dev/null +++ b/4AA-large/train/RDVL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0252d71136b8905e8a4d8293597f0b9c9173102d8a18532cbc0f1037da2228b8 +size 123974874 diff --git a/4AA-large/train/RDVL-traj-state0.pdb b/4AA-large/train/RDVL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4375ac16b5af17ce5754b09903351d8d3c7a9732 --- /dev/null +++ b/4AA-large/train/RDVL-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.484 1.301 0.825 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.643 1.448 -0.989 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 35 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 36 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 37 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 46 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 47 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 48 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 49 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 52 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 53 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 65 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 66 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 67 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 68 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 69 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 70 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 71 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 72 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT LEU A 4 15.666 9.062 0.052 1.00 0.00 O +TER 75 LEU A 4 +END diff --git a/4AA-large/train/REAI-traj-arrays.npz b/4AA-large/train/REAI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8c9446e10fcf431fa72dda57285ff0297441889e --- /dev/null +++ b/4AA-large/train/REAI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cb2db19ef4680581851c85794e0594fd39b83de31e96f8cfb3d3cade29cb9501 +size 119056396 diff --git a/4AA-large/train/REAI-traj-state0.pdb b/4AA-large/train/REAI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bc8027a52f3afcbd37ed90b547139c3a8a3f40d0 --- /dev/null +++ b/4AA-large/train/REAI-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.650 1.449 -0.993 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.481 1.298 0.821 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 37 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 38 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 39 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 40 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 57 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 58 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 59 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 60 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 61 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 62 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 63 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 64 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 65 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 66 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 67 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 68 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 69 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT ILE A 4 15.666 9.050 0.070 1.00 0.00 O +TER 72 ILE A 4 +END diff --git a/4AA-large/train/REKK-traj-arrays.npz b/4AA-large/train/REKK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1c35aee52a8f755c5052bbd7cefac1702c65fb8c --- /dev/null +++ b/4AA-large/train/REKK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5c79a6b37ff88da7f6cff1b4fac100fd927d4671515b0fcc83302515a2abb73e +size 143971063 diff --git a/4AA-large/train/REKK-traj-state0.pdb b/4AA-large/train/REKK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dac400b6e1eb4b4b14304e481a3f3032ed480e2c --- /dev/null +++ b/4AA-large/train/REKK-traj-state0.pdb @@ -0,0 +1,89 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.496 1.290 0.834 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.642 1.444 -0.987 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 37 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 38 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 39 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 40 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 53 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 56 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 57 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 58 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 59 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 60 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 61 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 62 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 69 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 70 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 71 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 72 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 73 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 74 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 75 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 76 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 77 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 78 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 79 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 80 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 81 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 82 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 83 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 84 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 85 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 86 OXT LYS A 4 15.666 9.052 0.042 1.00 0.00 O +TER 87 LYS A 4 +END diff --git a/4AA-large/train/REVM-traj-arrays.npz b/4AA-large/train/REVM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a873d7081507979f625ada5897fdfadabb49d386 --- /dev/null +++ b/4AA-large/train/REVM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:073e849e82f460298c68e6714b944640b56166a5aaa39c6f9e4ea96fd04e071d +size 125696207 diff --git a/4AA-large/train/REVM-traj-state0.pdb b/4AA-large/train/REVM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..74430f45e443a318d2281d2204fba75edf46db67 --- /dev/null +++ b/4AA-large/train/REVM-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.488 1.295 0.827 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.650 1.445 -0.993 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 37 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 38 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 39 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 40 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 49 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 50 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 51 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 52 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 53 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 54 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 55 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 56 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 66 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 67 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 68 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 69 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 70 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 71 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 72 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 73 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT MET A 4 15.666 9.050 0.054 1.00 0.00 O +TER 76 MET A 4 +END diff --git a/4AA-large/train/RFAR-traj-arrays.npz b/4AA-large/train/RFAR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..03c0db222997b04cab5e93e630cc6cd8fa31ac5e --- /dev/null +++ b/4AA-large/train/RFAR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fc8cc901ec4f91031ae7196773b588df8a750cbbd526c9819825e22b3a3c6c60 +size 135729842 diff --git a/4AA-large/train/RFAR-traj-state0.pdb b/4AA-large/train/RFAR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..016b805bfa38ce0aa0d09ee1a86184ac60d49cb0 --- /dev/null +++ b/4AA-large/train/RFAR-traj-state0.pdb @@ -0,0 +1,84 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.491 1.297 0.830 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.646 1.446 -0.990 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 36 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 37 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 38 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 39 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 40 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 41 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 42 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 43 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 44 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 45 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 54 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 55 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 65 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 66 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 67 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 68 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 70 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 71 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 72 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 73 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 74 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 75 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 76 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 77 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 78 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 79 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 80 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 81 OXT ARG A 4 15.665 9.050 0.065 1.00 0.00 O +TER 82 ARG A 4 +END diff --git a/4AA-large/train/RFDV-traj-arrays.npz b/4AA-large/train/RFDV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..aaf1d371a0a26053f644482562d5e72abddd56f0 --- /dev/null +++ b/4AA-large/train/RFDV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2d6fed5cef40a08e47940248a6adb0fd73e2fff4f757244396e574e0b6e8804d +size 125653343 diff --git a/4AA-large/train/RFDV-traj-state0.pdb b/4AA-large/train/RFDV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0289c554ebd7a875c1a472f29a6b4f36e8c00586 --- /dev/null +++ b/4AA-large/train/RFDV-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.641 1.444 -0.987 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.494 1.295 0.833 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 36 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 37 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 38 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 39 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 40 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 41 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 42 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 43 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 44 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 45 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 53 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 54 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 55 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 56 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 57 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 66 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 67 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 68 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 69 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 70 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 71 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 72 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 73 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT VAL A 4 15.667 9.056 0.046 1.00 0.00 O +TER 76 VAL A 4 +END diff --git a/4AA-large/train/RFLK-traj-arrays.npz b/4AA-large/train/RFLK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..888f5e53a84a9aa0e2a95ada1435f1039d3abc95 --- /dev/null +++ b/4AA-large/train/RFLK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cae3da31eb7e5731540edf7ce712141bf4577ef776f0cc0f000af41e81cde165 +size 147327994 diff --git a/4AA-large/train/RFLK-traj-state0.pdb b/4AA-large/train/RFLK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cbc9604e65ccfdb6fc4a42efdd927cdf4f1379f3 --- /dev/null +++ b/4AA-large/train/RFLK-traj-state0.pdb @@ -0,0 +1,91 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.645 1.448 -0.989 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.491 1.296 0.830 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 36 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 37 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 38 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 39 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 40 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 41 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 42 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 43 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 44 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 45 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 53 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 54 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 55 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 56 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 57 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 58 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 59 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 60 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 61 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 62 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 63 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 64 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 65 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 66 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 67 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 68 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 69 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 70 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 71 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 72 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 73 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 74 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 75 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 76 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 77 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 78 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 79 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 80 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 81 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 82 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 83 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 84 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 85 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 86 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 87 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 88 OXT LYS A 4 15.665 9.055 0.054 1.00 0.00 O +TER 89 LYS A 4 +END diff --git a/4AA-large/train/RFRH-traj-arrays.npz b/4AA-large/train/RFRH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5e623cfe3f530dad9714f89af768d96352e21cbd --- /dev/null +++ b/4AA-large/train/RFRH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:89b4e3b0c7c2e4544e060573913073da589f094221a15143ee73c65b3a85dc90 +size 147239300 diff --git a/4AA-large/train/RFRH-traj-state0.pdb b/4AA-large/train/RFRH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4520cc833f25844b2adededc85814c2d98824948 --- /dev/null +++ b/4AA-large/train/RFRH-traj-state0.pdb @@ -0,0 +1,91 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.648 1.430 -0.990 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.490 1.301 0.831 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 36 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 37 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 38 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 39 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 40 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 41 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 42 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 43 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 44 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 45 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 53 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 54 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 55 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 56 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 57 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 58 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 59 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 60 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 61 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 62 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 63 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 64 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 65 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 66 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 67 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 68 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 69 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 70 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 71 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 72 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 73 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 74 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 75 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 76 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 77 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 78 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 79 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 80 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 81 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 82 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 83 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 84 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 85 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 86 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 87 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 88 OXT HIS A 4 15.663 9.062 0.060 1.00 0.00 O +TER 89 HIS A 4 +END diff --git a/4AA-large/train/RFTV-traj-arrays.npz b/4AA-large/train/RFTV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..04e1c6fff479103677d2044a0cf761ca09274e8f --- /dev/null +++ b/4AA-large/train/RFTV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:42147634f4b5bd93d489fdf94351e8776c0808dc148adc518095c464c9bb1a83 +size 129006512 diff --git a/4AA-large/train/RFTV-traj-state0.pdb b/4AA-large/train/RFTV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..614d29ae7b0316c32c70f277a0410088f9b41e2b --- /dev/null +++ b/4AA-large/train/RFTV-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.500 1.301 0.841 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.644 1.448 -0.989 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 36 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 37 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 38 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 39 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 40 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 41 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 42 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 43 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 44 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 45 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 53 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 54 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 55 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 56 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 57 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 58 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 59 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 68 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 69 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 70 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 71 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 72 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 73 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 74 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 75 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT VAL A 4 15.666 9.050 0.062 1.00 0.00 O +TER 78 VAL A 4 +END diff --git a/4AA-large/train/RGEA-traj-arrays.npz b/4AA-large/train/RGEA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..11c44e7fe81db5fef667f658a353bfba13e448bf --- /dev/null +++ b/4AA-large/train/RGEA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:69d3fd3c28ea23213b89bc5b17668e77d4e6e7fabb3d997d3a22c844b2487139 +size 98912059 diff --git a/4AA-large/train/RGEA-traj-state0.pdb b/4AA-large/train/RGEA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ffa60db8183a1d1804627d6cbd3a8a34421b4db3 --- /dev/null +++ b/4AA-large/train/RGEA-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.483 1.301 0.824 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.657 1.447 -0.998 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 32 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 33 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 34 N GLU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 35 H GLU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 36 CA GLU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 37 HA GLU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 38 CB GLU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 39 HB2 GLU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 40 HB3 GLU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 41 CG GLU A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 42 HG2 GLU A 3 11.479 8.736 1.186 1.00 0.00 H +ATOM 43 HG3 GLU A 3 10.090 9.404 0.296 1.00 0.00 H +ATOM 44 CD GLU A 3 9.994 9.673 2.429 1.00 0.00 C +ATOM 45 OE1 GLU A 3 10.716 9.556 3.454 1.00 0.00 O +ATOM 46 OE2 GLU A 3 8.967 10.397 2.334 1.00 0.00 O +ATOM 47 C GLU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 48 O GLU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 49 N ALA A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 50 H ALA A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 51 CA ALA A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 52 HA ALA A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 53 CB ALA A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 54 HB1 ALA A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 55 HB2 ALA A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 56 HB3 ALA A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 57 C ALA A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 58 O ALA A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 59 OXT ALA A 4 15.601 9.132 0.007 1.00 0.00 O +TER 60 ALA A 4 +END diff --git a/4AA-large/train/RGYE-traj-arrays.npz b/4AA-large/train/RGYE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ba076aa69529f0385e5d4562393f609b6ddc9de3 --- /dev/null +++ b/4AA-large/train/RGYE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:48b9a75b45e0b57dd9b134009a8d675e67de545bc10732785f189637fd14cb2b +size 117213046 diff --git a/4AA-large/train/RGYE-traj-state0.pdb b/4AA-large/train/RGYE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d7ef1693da229295a6f43fc0f46b52f3c4d1438d --- /dev/null +++ b/4AA-large/train/RGYE-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.646 1.434 -0.989 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.498 1.301 0.839 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 32 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 33 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 34 N TYR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 35 H TYR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 36 CA TYR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 37 HA TYR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 38 CB TYR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 39 HB2 TYR A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 40 HB3 TYR A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 41 CG TYR A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 42 CD1 TYR A 3 10.178 9.789 2.227 1.00 0.00 C +ATOM 43 HD1 TYR A 3 9.522 9.530 3.058 1.00 0.00 H +ATOM 44 CE1 TYR A 3 10.803 11.041 2.193 1.00 0.00 C +ATOM 45 HE1 TYR A 3 10.633 11.758 2.997 1.00 0.00 H +ATOM 46 CZ TYR A 3 11.647 11.374 1.126 1.00 0.00 C +ATOM 47 OH TYR A 3 12.254 12.590 1.092 1.00 0.00 O +ATOM 48 HH TYR A 3 12.034 13.140 1.848 1.00 0.00 H +ATOM 49 CE2 TYR A 3 11.865 10.454 0.094 1.00 0.00 C +ATOM 50 HE2 TYR A 3 12.522 10.712 -0.737 1.00 0.00 H +ATOM 51 CD2 TYR A 3 11.241 9.201 0.128 1.00 0.00 C +ATOM 52 HD2 TYR A 3 11.411 8.485 -0.676 1.00 0.00 H +ATOM 53 C TYR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 54 O TYR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 55 N GLU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 56 H GLU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 57 CA GLU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 58 HA GLU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 59 CB GLU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 60 HB2 GLU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 61 HB3 GLU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 62 CG GLU A 4 15.850 7.088 -1.195 1.00 0.00 C +ATOM 63 HG2 GLU A 4 16.187 8.125 -1.186 1.00 0.00 H +ATOM 64 HG3 GLU A 4 16.206 6.583 -0.296 1.00 0.00 H +ATOM 65 CD GLU A 4 16.409 6.382 -2.429 1.00 0.00 C +ATOM 66 OE1 GLU A 4 16.607 7.087 -3.454 1.00 0.00 O +ATOM 67 OE2 GLU A 4 16.631 5.146 -2.334 1.00 0.00 O +ATOM 68 C GLU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 69 O GLU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 70 OXT GLU A 4 15.603 9.149 0.023 1.00 0.00 O +TER 71 GLU A 4 +END diff --git a/4AA-large/train/RGYW-traj-arrays.npz b/4AA-large/train/RGYW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8641b95a688f5e34bfbcdaed93b2cbbe3bf9e8e0 --- /dev/null +++ b/4AA-large/train/RGYW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0552b20570177705b92e0b5bbd41e209ce8dedbe884aac45c88498e567de6b66 +size 132141060 diff --git a/4AA-large/train/RGYW-traj-state0.pdb b/4AA-large/train/RGYW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..615b31aaa90168c805668f6c77d4e6892f384e3c --- /dev/null +++ b/4AA-large/train/RGYW-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.660 1.447 -1.000 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.477 1.290 0.814 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 32 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 33 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 34 N TYR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 35 H TYR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 36 CA TYR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 37 HA TYR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 38 CB TYR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 39 HB2 TYR A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 40 HB3 TYR A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 41 CG TYR A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 42 CD1 TYR A 3 10.178 9.789 2.227 1.00 0.00 C +ATOM 43 HD1 TYR A 3 9.522 9.530 3.058 1.00 0.00 H +ATOM 44 CE1 TYR A 3 10.803 11.041 2.193 1.00 0.00 C +ATOM 45 HE1 TYR A 3 10.633 11.758 2.997 1.00 0.00 H +ATOM 46 CZ TYR A 3 11.647 11.374 1.126 1.00 0.00 C +ATOM 47 OH TYR A 3 12.254 12.590 1.092 1.00 0.00 O +ATOM 48 HH TYR A 3 12.034 13.140 1.848 1.00 0.00 H +ATOM 49 CE2 TYR A 3 11.865 10.454 0.094 1.00 0.00 C +ATOM 50 HE2 TYR A 3 12.522 10.712 -0.737 1.00 0.00 H +ATOM 51 CD2 TYR A 3 11.241 9.201 0.128 1.00 0.00 C +ATOM 52 HD2 TYR A 3 11.411 8.485 -0.676 1.00 0.00 H +ATOM 53 C TYR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 54 O TYR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 55 N TRP A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 56 H TRP A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 57 CA TRP A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 58 HA TRP A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 59 CB TRP A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 60 HB2 TRP A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 61 HB3 TRP A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 62 CG TRP A 4 15.848 7.015 -1.321 1.00 0.00 C +ATOM 63 CD1 TRP A 4 16.587 6.463 -2.293 1.00 0.00 C +ATOM 64 HD1 TRP A 4 16.100 5.971 -3.135 1.00 0.00 H +ATOM 65 NE1 TRP A 4 17.958 6.678 -1.950 1.00 0.00 N +ATOM 66 HE1 TRP A 4 18.754 6.374 -2.493 1.00 0.00 H +ATOM 67 CE2 TRP A 4 18.017 7.333 -0.817 1.00 0.00 C +ATOM 68 CZ2 TRP A 4 19.157 7.749 -0.120 1.00 0.00 C +ATOM 69 HZ2 TRP A 4 20.148 7.532 -0.517 1.00 0.00 H +ATOM 70 CH2 TRP A 4 18.929 8.433 1.069 1.00 0.00 C +ATOM 71 HH2 TRP A 4 19.770 8.787 1.664 1.00 0.00 H +ATOM 72 CZ3 TRP A 4 17.673 8.669 1.505 1.00 0.00 C +ATOM 73 HZ3 TRP A 4 17.513 9.207 2.440 1.00 0.00 H +ATOM 74 CE3 TRP A 4 16.539 8.240 0.786 1.00 0.00 C +ATOM 75 HE3 TRP A 4 15.540 8.448 1.168 1.00 0.00 H +ATOM 76 CD2 TRP A 4 16.769 7.551 -0.412 1.00 0.00 C +ATOM 77 C TRP A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 78 O TRP A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 79 OXT TRP A 4 15.592 9.162 -0.009 1.00 0.00 O +TER 80 TRP A 4 +END diff --git a/4AA-large/train/RHND-traj-arrays.npz b/4AA-large/train/RHND-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..83ba0e3272fbfe68e43ab631a1d98aec0f1348a1 --- /dev/null +++ b/4AA-large/train/RHND-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8d3aba83388f0cad2031fef1f446590b59f954c8d9a458e545417b1cd2e17c3c +size 117305375 diff --git a/4AA-large/train/RHND-traj-state0.pdb b/4AA-large/train/RHND-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..83a018193e37ca308241a096d2d6b907b3897d89 --- /dev/null +++ b/4AA-large/train/RHND-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.491 1.303 0.833 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.646 1.446 -0.990 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 36 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 37 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 38 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 39 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 40 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 41 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 42 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 52 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 53 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 54 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 55 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 56 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 66 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 67 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 68 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ASP A 4 15.664 9.063 0.084 1.00 0.00 O +TER 71 ASP A 4 +END diff --git a/4AA-large/train/RHPS-traj-arrays.npz b/4AA-large/train/RHPS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..154701a47c2b7cd84f776c28ed0db32ae70e1e9e --- /dev/null +++ b/4AA-large/train/RHPS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:581e0e31f1d85c295296900c81aa54a1e91719a24fd952d189e0de098480ea86 +size 115740327 diff --git a/4AA-large/train/RHPS-traj-state0.pdb b/4AA-large/train/RHPS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..663b35dc33cc7d6a1825afd03ffeba28846542b9 --- /dev/null +++ b/4AA-large/train/RHPS-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.494 1.306 0.836 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.643 1.444 -0.988 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 36 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 37 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 38 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 39 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 40 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 41 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 42 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 46 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 47 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 48 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 49 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 50 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 51 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 52 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 53 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 54 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 55 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 56 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 57 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 58 N SER A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 59 H SER A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 60 CA SER A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 61 HA SER A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 62 CB SER A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 63 HB2 SER A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 64 HB3 SER A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 65 OG SER A 4 8.428 10.720 -3.762 1.00 0.00 O +ATOM 66 HG SER A 4 7.498 10.953 -3.813 1.00 0.00 H +ATOM 67 C SER A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 68 O SER A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 69 OXT SER A 4 10.698 11.503 -3.521 1.00 0.00 O +TER 70 SER A 4 +END diff --git a/4AA-large/train/RIDD-traj-arrays.npz b/4AA-large/train/RIDD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..173b9e037bb17fc6fc4024850d517ce288de11f8 --- /dev/null +++ b/4AA-large/train/RIDD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5f76d70640038170601bca416ef69a8be4426326d121e2ff0068f2e2365dd261 +size 117302065 diff --git a/4AA-large/train/RIDD-traj-state0.pdb b/4AA-large/train/RIDD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3f2a0b601d8f8f25c783bc22b8478481f719947e --- /dev/null +++ b/4AA-large/train/RIDD-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.499 1.294 0.838 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.639 1.447 -0.985 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 32 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 33 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 34 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 35 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 36 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 37 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 38 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 39 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 40 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 41 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 42 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 43 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 44 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 54 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 55 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 56 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 66 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 67 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 68 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ASP A 4 15.664 9.063 0.080 1.00 0.00 O +TER 71 ASP A 4 +END diff --git a/4AA-large/train/RIEC-traj-arrays.npz b/4AA-large/train/RIEC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..83e1cfc1dab3bf09d31aa5a8d1445265d32efffc --- /dev/null +++ b/4AA-large/train/RIEC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3bba77e7a4ef051da27f50c2a55c269bf5959fddddb60ab52bbacc806684adab +size 120619118 diff --git a/4AA-large/train/RIEC-traj-state0.pdb b/4AA-large/train/RIEC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9339992431b4e0bb4861cc7729663cf15ee38fbe --- /dev/null +++ b/4AA-large/train/RIEC-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.640 1.431 -0.985 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.494 1.301 0.835 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 32 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 33 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 34 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 35 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 36 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 37 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 38 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 39 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 40 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 41 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 42 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 43 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 44 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 54 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 55 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 56 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 57 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 58 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 59 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 69 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 70 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT CYS A 4 15.666 9.045 0.034 1.00 0.00 O +TER 73 CYS A 4 +END diff --git a/4AA-large/train/RIHS-traj-arrays.npz b/4AA-large/train/RIHS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b2d2544c22e8d9ddf290f9d55ce2ae5dbae1198e --- /dev/null +++ b/4AA-large/train/RIHS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed9cff8a58cb2d0c1e7ec49b6d5a9c2b96120300181aaed63637479218bea5b4 +size 123932550 diff --git a/4AA-large/train/RIHS-traj-state0.pdb b/4AA-large/train/RIHS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..47d651fc6f16c2d0c49bbaa059fc685592c5bbb8 --- /dev/null +++ b/4AA-large/train/RIHS-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.644 1.440 -0.988 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.492 1.304 0.833 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 32 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 33 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 34 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 35 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 36 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 37 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 38 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 39 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 40 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 41 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 42 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 43 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 44 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 54 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 55 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 56 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 57 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 58 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 59 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 60 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 61 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 71 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 72 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT SER A 4 15.667 9.052 0.015 1.00 0.00 O +TER 75 SER A 4 +END diff --git a/4AA-large/train/RKKG-traj-arrays.npz b/4AA-large/train/RKKG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..325ae2df9556380b45a4b66b378aebbc9f9f14a1 --- /dev/null +++ b/4AA-large/train/RKKG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1f7cd99aad6096c198f1076ba3d4f2d8a38e639f9b3e70ee3ed9126fe1cdaade +size 130630534 diff --git a/4AA-large/train/RKKG-traj-state0.pdb b/4AA-large/train/RKKG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..39fa96895ab5ef920ef78cef64f8f82b5c3a0060 --- /dev/null +++ b/4AA-large/train/RKKG-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.646 1.442 -0.990 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.489 1.306 0.831 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 43 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 47 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 51 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 52 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 53 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 54 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 55 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 56 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 57 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 58 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 59 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 60 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 61 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 62 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 63 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 64 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 65 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 66 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 67 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 68 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 69 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 70 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 71 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 72 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 73 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 74 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 75 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 76 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 77 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 78 OXT GLY A 4 15.647 9.043 -0.022 1.00 0.00 O +TER 79 GLY A 4 +END diff --git a/4AA-large/train/RKKM-traj-arrays.npz b/4AA-large/train/RKKM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2edab6e75f540124cebdadfef0b2b8481bebef1c --- /dev/null +++ b/4AA-large/train/RKKM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:22c792c121c23f25dc2e945e4f6a869852750ffb769b96b7af7758d70ab50db0 +size 147300567 diff --git a/4AA-large/train/RKKM-traj-state0.pdb b/4AA-large/train/RKKM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..33415d7da778bd45f28a222904eec75893eac571 --- /dev/null +++ b/4AA-large/train/RKKM-traj-state0.pdb @@ -0,0 +1,91 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.486 1.299 0.826 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.648 1.439 -0.991 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 43 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 47 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 51 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 52 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 53 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 54 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 55 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 56 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 57 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 58 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 59 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 60 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 61 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 62 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 63 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 64 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 65 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 66 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 67 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 68 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 69 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 70 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 71 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 72 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 73 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 74 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 75 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 76 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 77 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 78 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 79 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 80 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 81 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 82 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 83 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 84 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 85 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 86 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 87 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 88 OXT MET A 4 15.666 9.051 0.038 1.00 0.00 O +TER 89 MET A 4 +END diff --git a/4AA-large/train/RKSR-traj-arrays.npz b/4AA-large/train/RKSR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d88dbaae159a7994dd5d3b5d29d7c7e31c07310d --- /dev/null +++ b/4AA-large/train/RKSR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e5ee28c18725fb211dc0996d6cd2c3262ca1726401a644616b3a1c6088e2d9aa +size 140718763 diff --git a/4AA-large/train/RKSR-traj-state0.pdb b/4AA-large/train/RKSR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d157e0802ad4caf1f236920a4d8ce324ff9fa20f --- /dev/null +++ b/4AA-large/train/RKSR-traj-state0.pdb @@ -0,0 +1,87 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.491 1.289 0.828 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.650 1.446 -0.993 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 43 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 47 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 51 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 52 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 53 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 54 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 55 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 56 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 57 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 58 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 68 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 69 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 70 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 71 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 72 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 73 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 74 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 75 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 76 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 77 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 78 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 79 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 80 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 81 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 82 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 83 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 84 OXT ARG A 4 15.665 9.051 0.060 1.00 0.00 O +TER 85 ARG A 4 +END diff --git a/4AA-large/train/RKTQ-traj-arrays.npz b/4AA-large/train/RKTQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2512b5177ca2ae5f2573f56f12e6f5411cfac9eb --- /dev/null +++ b/4AA-large/train/RKTQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4cfc728b0af820c57e4f53ed6121cf964467d4902c32852a916abc4ef7314aa6 +size 134031412 diff --git a/4AA-large/train/RKTQ-traj-state0.pdb b/4AA-large/train/RKTQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..07638c9e1eb000eea701f76bb2519dc0b200f62f --- /dev/null +++ b/4AA-large/train/RKTQ-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.494 1.305 0.836 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.646 1.442 -0.990 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 43 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 47 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 51 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 52 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 53 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 54 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 55 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 56 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 57 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 58 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 59 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 60 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 61 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 71 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 72 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 73 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 74 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 75 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 76 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 77 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 78 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT GLN A 4 15.665 9.050 0.065 1.00 0.00 O +TER 81 GLN A 4 +END diff --git a/4AA-large/train/RKVP-traj-arrays.npz b/4AA-large/train/RKVP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e761c113e1d4aafbd870abd6744974bf33c434e5 --- /dev/null +++ b/4AA-large/train/RKVP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4ad117497fd68850460d6e748c66500e9b322839f7f150b10fd67e2a51c9c992 +size 132306612 diff --git a/4AA-large/train/RKVP-traj-state0.pdb b/4AA-large/train/RKVP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aaa49c89b436ecba5db4408d3f58fba4312548d6 --- /dev/null +++ b/4AA-large/train/RKVP-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.647 1.443 -0.991 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.489 1.300 0.830 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 43 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 47 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 51 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 52 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 53 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 54 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 55 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 56 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 57 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 58 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 59 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 60 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 61 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 62 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 63 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 64 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 65 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 66 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 67 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 68 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 69 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 70 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 71 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 72 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 73 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 74 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 75 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 76 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 77 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 78 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 79 OXT PRO A 4 15.666 7.078 1.226 1.00 0.00 O +TER 80 PRO A 4 +END diff --git a/4AA-large/train/RKYL-traj-arrays.npz b/4AA-large/train/RKYL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..48e8f8b2d09ef0622ec263d87b3fdb67f0c5616b --- /dev/null +++ b/4AA-large/train/RKYL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b11e409505df1c9bd783227d71d8bc929c69f57c5a1adc34e6b5c4d5b6cfe147 +size 148911461 diff --git a/4AA-large/train/RKYL-traj-state0.pdb b/4AA-large/train/RKYL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6d0df87fde21d259bcd470ba603c6df0388150b5 --- /dev/null +++ b/4AA-large/train/RKYL-traj-state0.pdb @@ -0,0 +1,92 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.469 1.302 0.809 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.665 1.444 -1.003 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 43 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 47 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 51 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 52 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 53 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 54 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 55 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 56 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 57 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 58 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 59 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 60 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 61 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 62 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 63 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 64 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 65 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 66 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 67 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 68 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 69 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 70 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 71 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 72 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 73 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 74 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 75 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 76 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 77 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 78 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 79 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 80 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 81 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 82 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 83 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 84 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 85 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 86 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 87 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 88 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 89 OXT LEU A 4 15.668 9.061 0.013 1.00 0.00 O +TER 90 LEU A 4 +END diff --git a/4AA-large/train/RLDV-traj-arrays.npz b/4AA-large/train/RLDV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e835d1a0ebb4e7776fab5815e375f05a4d2e7a41 --- /dev/null +++ b/4AA-large/train/RLDV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a855de9b2c310979465df007f4eb936f3621608b65a4242de0977939b9285f2 +size 123945278 diff --git a/4AA-large/train/RLDV-traj-state0.pdb b/4AA-large/train/RLDV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0f6698a7c7a1cc78b237ec4130f47e88306de2f6 --- /dev/null +++ b/4AA-large/train/RLDV-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.643 1.443 -0.987 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.491 1.303 0.833 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 44 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 54 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 55 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 56 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 65 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 66 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 67 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 68 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 69 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 70 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 71 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 72 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT VAL A 4 15.667 9.055 0.045 1.00 0.00 O +TER 75 VAL A 4 +END diff --git a/4AA-large/train/RLGM-traj-arrays.npz b/4AA-large/train/RLGM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..66364d625b3833a6011ac0bb12ecb7703271839b --- /dev/null +++ b/4AA-large/train/RLGM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:816d90c80b37d281496b1146a8805c3643f4f53b4704f9ac1e1ed82202226ea5 +size 117360882 diff --git a/4AA-large/train/RLGM-traj-state0.pdb b/4AA-large/train/RLGM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..14914e9b2d44a61247e447dd1f28d61a514951ea --- /dev/null +++ b/4AA-large/train/RLGM-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.646 1.441 -0.989 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.489 1.306 0.831 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 44 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 51 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 52 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 53 N MET A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 54 H MET A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 55 CA MET A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 56 HA MET A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 57 CB MET A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 58 HB2 MET A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 59 HB3 MET A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 60 CG MET A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 61 HG2 MET A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 62 HG3 MET A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 63 SD MET A 4 16.565 6.068 -2.652 1.00 0.00 S +ATOM 64 CE MET A 4 18.310 6.226 -2.341 1.00 0.00 C +ATOM 65 HE1 MET A 4 18.557 5.741 -1.397 1.00 0.00 H +ATOM 66 HE2 MET A 4 18.868 5.753 -3.149 1.00 0.00 H +ATOM 67 HE3 MET A 4 18.576 7.282 -2.287 1.00 0.00 H +ATOM 68 C MET A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 69 O MET A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 70 OXT MET A 4 15.694 8.979 0.060 1.00 0.00 O +TER 71 MET A 4 +END diff --git a/4AA-large/train/RLKD-traj-arrays.npz b/4AA-large/train/RLKD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e9dc229ed92a2793ea443a69a9d0241b12ed895c --- /dev/null +++ b/4AA-large/train/RLKD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5f045ccfef63a4044ea9ae0eb7cc404e7a0b0e8371416284e8d931e36386bbb9 +size 133910928 diff --git a/4AA-large/train/RLKD-traj-state0.pdb b/4AA-large/train/RLKD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5a0818a4f4ded87a9dd623946679bbdc2d4a8477 --- /dev/null +++ b/4AA-large/train/RLKD-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.649 1.448 -0.992 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.489 1.305 0.830 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 44 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 54 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 55 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 56 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 57 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 59 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 60 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 61 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 62 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 63 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 64 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 65 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 66 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 67 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 68 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 69 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 70 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 71 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 72 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 73 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 74 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 75 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 76 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 77 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 78 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT ASP A 4 15.664 9.059 0.077 1.00 0.00 O +TER 81 ASP A 4 +END diff --git a/4AA-large/train/RLKS-traj-arrays.npz b/4AA-large/train/RLKS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f440937ae86f2a1dac57ca223374006adb32b841 --- /dev/null +++ b/4AA-large/train/RLKS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3c6239d80c981fe0e3637921f75263b39f644b55705333a0e8c6c064d480cadc +size 132240109 diff --git a/4AA-large/train/RLKS-traj-state0.pdb b/4AA-large/train/RLKS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8371e143879364939d03af516cb5a905e636a60f --- /dev/null +++ b/4AA-large/train/RLKS-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.487 1.306 0.829 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.649 1.443 -0.992 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 44 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 54 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 55 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 56 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 57 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 59 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 60 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 61 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 62 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 63 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 64 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 65 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 66 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 67 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 68 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 69 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 70 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 71 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 72 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 73 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 74 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 75 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 76 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 77 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT SER A 4 15.666 9.049 0.030 1.00 0.00 O +TER 80 SER A 4 +END diff --git a/4AA-large/train/RLRS-traj-arrays.npz b/4AA-large/train/RLRS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7887af51f7a13710f208b490759190d04db8080a --- /dev/null +++ b/4AA-large/train/RLRS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:683e8a2f1e3c74137a19116aced4e153e079208d09d1c3555038318257b91c05 +size 135505393 diff --git a/4AA-large/train/RLRS-traj-state0.pdb b/4AA-large/train/RLRS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e0901a207c8017231e78bab479cb554c5a632613 --- /dev/null +++ b/4AA-large/train/RLRS-traj-state0.pdb @@ -0,0 +1,84 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.489 1.299 0.829 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.647 1.442 -0.990 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 44 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 54 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 55 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 56 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 57 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 59 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 60 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 61 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 62 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 63 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 64 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 65 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 66 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 67 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 68 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 69 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 70 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 71 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 72 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 73 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 74 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 75 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 76 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 77 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 78 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 79 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 80 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 81 OXT SER A 4 15.666 9.049 0.027 1.00 0.00 O +TER 82 SER A 4 +END diff --git a/4AA-large/train/RLSF-traj-arrays.npz b/4AA-large/train/RLSF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..580b2713bd23e86880e6df88eab193dfd047947a --- /dev/null +++ b/4AA-large/train/RLSF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2697ebb74193887f8380ec65d3c11a6004962bfd2ab3e5ff8537c318dff2c16e +size 128964343 diff --git a/4AA-large/train/RLSF-traj-state0.pdb b/4AA-large/train/RLSF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dbf186d29bba77c63999303ca10121171031bf85 --- /dev/null +++ b/4AA-large/train/RLSF-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.642 1.448 -0.988 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.489 1.292 0.828 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 44 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 54 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 55 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 65 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 66 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 67 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 68 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 69 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 70 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 71 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 72 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 73 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 74 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 75 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT PHE A 4 15.661 9.063 0.075 1.00 0.00 O +TER 78 PHE A 4 +END diff --git a/4AA-large/train/RLSL-traj-arrays.npz b/4AA-large/train/RLSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7bcea98609ce781cf36bcb2165d0886d5e298bf4 --- /dev/null +++ b/4AA-large/train/RLSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3e49e17716c784aa25f90153f76bcca8f7e58ae9fa09abd9793a045aaf8fde9a +size 127294893 diff --git a/4AA-large/train/RLSL-traj-state0.pdb b/4AA-large/train/RLSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..db99859e16329985dd6bb9df9201981b3e1d756e --- /dev/null +++ b/4AA-large/train/RLSL-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.488 1.300 0.829 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.650 1.445 -0.992 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 44 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 54 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 55 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 65 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 66 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 67 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 68 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 69 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 70 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 71 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 72 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 73 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 74 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT LEU A 4 15.666 9.061 0.053 1.00 0.00 O +TER 77 LEU A 4 +END diff --git a/4AA-large/train/RMHL-traj-arrays.npz b/4AA-large/train/RMHL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f707dcb3d004e58f1b0f2ef59f6759fe8fbe91ee --- /dev/null +++ b/4AA-large/train/RMHL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c42da65b47edd5cf0ae6fc5663a3ffdd1cdfdd661e61ef99f2a016864cbd726e +size 133939748 diff --git a/4AA-large/train/RMHL-traj-state0.pdb b/4AA-large/train/RMHL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..36338ae72395064e5f2501af15361f8516ca3c24 --- /dev/null +++ b/4AA-large/train/RMHL-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.489 1.306 0.831 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.649 1.443 -0.992 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 38 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 39 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 40 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 41 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 42 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 52 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 53 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 54 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 55 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 56 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 57 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 58 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 59 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 69 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 70 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 71 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 72 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 73 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 74 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 75 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 76 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 77 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 78 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT LEU A 4 15.667 9.065 0.021 1.00 0.00 O +TER 81 LEU A 4 +END diff --git a/4AA-large/train/RMRG-traj-arrays.npz b/4AA-large/train/RMRG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..75a856b8fb6d759dd4e8473944fc884af434d6db --- /dev/null +++ b/4AA-large/train/RMRG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2d667e195f71240ccb059b42ef58749e05d0dfb32113a7ea6611b095cf2f21fe +size 125591475 diff --git a/4AA-large/train/RMRG-traj-state0.pdb b/4AA-large/train/RMRG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f1698ec76f4b8a7fe1b8b1b3bab99eea2fb98e7e --- /dev/null +++ b/4AA-large/train/RMRG-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.657 1.437 -0.997 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.487 1.305 0.829 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 38 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 39 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 40 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 41 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 42 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 52 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 53 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 54 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 56 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 57 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 58 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 59 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 60 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 61 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 62 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 63 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 64 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 65 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 66 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 67 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 68 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 69 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 70 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 71 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 72 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 73 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 74 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 75 OXT GLY A 4 15.647 9.042 -0.025 1.00 0.00 O +TER 76 GLY A 4 +END diff --git a/4AA-large/train/RNAF-traj-arrays.npz b/4AA-large/train/RNAF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..17a8dbe58bf60bed00fd85159b3abff5b635b285 --- /dev/null +++ b/4AA-large/train/RNAF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa2e585b1d08a91d0fa2cf9b93adc53e9c39379aafc99a68a82a582f21d43509 +size 119008966 diff --git a/4AA-large/train/RNAF-traj-state0.pdb b/4AA-large/train/RNAF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..064812e0f6057ff9dc283a35e24b8796a317908b --- /dev/null +++ b/4AA-large/train/RNAF-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.648 1.441 -0.991 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.487 1.303 0.829 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 35 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 36 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 37 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 38 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 39 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 59 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 60 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 61 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 62 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 63 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 64 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 65 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 66 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 67 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 68 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 69 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT PHE A 4 15.661 9.061 0.079 1.00 0.00 O +TER 72 PHE A 4 +END diff --git a/4AA-large/train/RNES-traj-arrays.npz b/4AA-large/train/RNES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..745e463b57042fe5566015ce0c92bb68208347f0 --- /dev/null +++ b/4AA-large/train/RNES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8550e54b8fe1e4987fb7e68dbcd945339622ac4f1cb3657c5b2e8b9d1e2ccc43 +size 112283826 diff --git a/4AA-large/train/RNES-traj-state0.pdb b/4AA-large/train/RNES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9059f8e4533f3aeddbb22c3e743d3569a2d94147 --- /dev/null +++ b/4AA-large/train/RNES-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.487 1.306 0.829 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.647 1.441 -0.990 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 35 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 36 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 37 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 38 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 39 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 49 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 50 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 51 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 52 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 53 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 54 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 64 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 65 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT SER A 4 15.666 9.049 0.037 1.00 0.00 O +TER 68 SER A 4 +END diff --git a/4AA-large/train/RNIE-traj-arrays.npz b/4AA-large/train/RNIE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6eca29896a2390427ca51969cd89daf39949f68e --- /dev/null +++ b/4AA-large/train/RNIE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6f7abbcd838be88e619c58f3a2b91029539ebe2456d91311b0714d1852c20bbf +size 125639294 diff --git a/4AA-large/train/RNIE-traj-state0.pdb b/4AA-large/train/RNIE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a761486161c7e0a572762dcca76daeab1eff22f3 --- /dev/null +++ b/4AA-large/train/RNIE-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.488 1.299 0.828 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.648 1.442 -0.991 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 35 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 36 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 37 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 38 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 39 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 46 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 47 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 48 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 49 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 50 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 51 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 52 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 53 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 54 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 55 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 56 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 57 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 58 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 68 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 69 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 70 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 71 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 72 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 73 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT GLU A 4 15.666 9.053 0.058 1.00 0.00 O +TER 76 GLU A 4 +END diff --git a/4AA-large/train/RNRV-traj-arrays.npz b/4AA-large/train/RNRV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8f2502e06c1279f3304943dd91c25f3e3e70c978 --- /dev/null +++ b/4AA-large/train/RNRV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3c23a3063816fe5e60a19f9277c149a93554837d81905bb7f7fcb1cdb1bd4f91 +size 135526658 diff --git a/4AA-large/train/RNRV-traj-state0.pdb b/4AA-large/train/RNRV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4f4a1191f9f23903636ee9e5411e0fec0be3cabf --- /dev/null +++ b/4AA-large/train/RNRV-traj-state0.pdb @@ -0,0 +1,84 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.653 1.445 -0.995 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.486 1.310 0.829 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 35 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 36 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 37 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 38 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 39 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 55 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 56 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 57 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 58 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 59 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 60 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 61 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 62 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 63 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 64 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 65 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 66 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 67 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 68 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 69 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 70 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 71 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 72 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 73 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 74 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 75 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 76 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 77 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 78 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 79 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 80 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 81 OXT VAL A 4 15.667 9.051 0.040 1.00 0.00 O +TER 82 VAL A 4 +END diff --git a/4AA-large/train/RNTR-traj-arrays.npz b/4AA-large/train/RNTR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b24efbb4e9b99e5b3e39e211c9e41775b2f01275 --- /dev/null +++ b/4AA-large/train/RNTR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bbf111193e90ba243b8c5de17151bea89b03d181dc01af83d4f3bcb1f39a66dd +size 132364060 diff --git a/4AA-large/train/RNTR-traj-state0.pdb b/4AA-large/train/RNTR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..23c2ddc0b4c053892e812ceb5f9f3a357688767f --- /dev/null +++ b/4AA-large/train/RNTR-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.656 1.448 -0.997 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.485 1.302 0.826 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 35 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 36 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 37 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 38 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 39 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 47 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 48 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 49 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 50 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 51 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 52 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 53 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 68 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 69 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 70 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 71 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 72 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 73 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 74 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 75 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 76 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 77 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT ARG A 4 15.665 9.050 0.063 1.00 0.00 O +TER 80 ARG A 4 +END diff --git a/4AA-large/train/RPAP-traj-arrays.npz b/4AA-large/train/RPAP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bb6b53cf38d9cb3a6ca3d691c147b9547063f88c --- /dev/null +++ b/4AA-large/train/RPAP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ca435bcaa97b2d4fe00dddb2e451a7803289b6bd8e1708228582d5629a00cc88 +size 109075747 diff --git a/4AA-large/train/RPAP-traj-state0.pdb b/4AA-large/train/RPAP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..23666a708d444e7d156a126acb80c1923934b8a8 --- /dev/null +++ b/4AA-large/train/RPAP-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.483 1.295 0.822 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.654 1.441 -0.995 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 29 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 30 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 31 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 32 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 33 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 34 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 35 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 36 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 37 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 38 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 39 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 40 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 41 N ALA A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 42 H ALA A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 43 CA ALA A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 44 HA ALA A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 45 CB ALA A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.329 0.627 3.491 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 49 C ALA A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 50 O ALA A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 51 N PRO A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 52 CD PRO A 4 11.732 1.483 4.583 1.00 0.00 C +ATOM 53 HD2 PRO A 4 11.481 0.463 4.294 1.00 0.00 H +ATOM 54 HD3 PRO A 4 10.822 2.016 4.858 1.00 0.00 H +ATOM 55 CG PRO A 4 12.774 1.536 5.661 1.00 0.00 C +ATOM 56 HG2 PRO A 4 12.759 0.598 6.216 1.00 0.00 H +ATOM 57 HG3 PRO A 4 12.565 2.362 6.341 1.00 0.00 H +ATOM 58 CB PRO A 4 14.093 1.739 4.955 1.00 0.00 C +ATOM 59 HB2 PRO A 4 14.636 0.794 4.931 1.00 0.00 H +ATOM 60 HB3 PRO A 4 14.680 2.481 5.497 1.00 0.00 H +ATOM 61 CA PRO A 4 13.824 2.231 3.505 1.00 0.00 C +ATOM 62 HA PRO A 4 14.173 3.264 3.524 1.00 0.00 H +ATOM 63 C PRO A 4 14.439 1.511 2.314 1.00 0.00 C +ATOM 64 O PRO A 4 13.723 1.022 1.443 1.00 0.00 O +ATOM 65 OXT PRO A 4 15.721 1.547 2.436 1.00 0.00 O +TER 66 PRO A 4 +END diff --git a/4AA-large/train/RPLP-traj-arrays.npz b/4AA-large/train/RPLP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6acfd6ad01f96c8ded3ed63622d530ebe52dc118 --- /dev/null +++ b/4AA-large/train/RPLP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b7074c1398b2266f89e23b9b1ef33c4bc732f1272b1ca35d90e6756bf7afb7c5 +size 124080150 diff --git a/4AA-large/train/RPLP-traj-state0.pdb b/4AA-large/train/RPLP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6d6c4109788d1db09bc758e8a006969a1bf28303 --- /dev/null +++ b/4AA-large/train/RPLP-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.479 1.305 0.821 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.649 1.442 -0.992 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 29 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 30 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 31 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 32 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 33 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 34 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 35 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 36 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 37 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 38 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 39 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 40 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 41 N LEU A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 42 H LEU A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 43 CA LEU A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 44 HA LEU A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 45 CB LEU A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 46 HB2 LEU A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 47 HB3 LEU A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 48 CG LEU A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 49 HG LEU A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 50 CD1 LEU A 3 10.037 1.151 5.103 1.00 0.00 C +ATOM 51 HD11 LEU A 3 8.959 1.019 5.197 1.00 0.00 H +ATOM 52 HD12 LEU A 3 10.533 0.718 5.972 1.00 0.00 H +ATOM 53 HD13 LEU A 3 10.269 2.215 5.045 1.00 0.00 H +ATOM 54 CD2 LEU A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 55 HD21 LEU A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 56 HD22 LEU A 3 10.698 -1.467 4.787 1.00 0.00 H +ATOM 57 HD23 LEU A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 58 C LEU A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 59 O LEU A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 60 N PRO A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 61 CD PRO A 4 11.732 1.483 4.583 1.00 0.00 C +ATOM 62 HD2 PRO A 4 11.481 0.463 4.294 1.00 0.00 H +ATOM 63 HD3 PRO A 4 10.822 2.016 4.858 1.00 0.00 H +ATOM 64 CG PRO A 4 12.774 1.536 5.661 1.00 0.00 C +ATOM 65 HG2 PRO A 4 12.759 0.598 6.216 1.00 0.00 H +ATOM 66 HG3 PRO A 4 12.565 2.362 6.341 1.00 0.00 H +ATOM 67 CB PRO A 4 14.093 1.739 4.955 1.00 0.00 C +ATOM 68 HB2 PRO A 4 14.636 0.794 4.931 1.00 0.00 H +ATOM 69 HB3 PRO A 4 14.680 2.481 5.497 1.00 0.00 H +ATOM 70 CA PRO A 4 13.824 2.231 3.505 1.00 0.00 C +ATOM 71 HA PRO A 4 14.173 3.264 3.524 1.00 0.00 H +ATOM 72 C PRO A 4 14.439 1.511 2.314 1.00 0.00 C +ATOM 73 O PRO A 4 13.723 1.022 1.443 1.00 0.00 O +ATOM 74 OXT PRO A 4 15.722 1.550 2.433 1.00 0.00 O +TER 75 PRO A 4 +END diff --git a/4AA-large/train/RPNS-traj-arrays.npz b/4AA-large/train/RPNS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..36541a99914947e702851577da190315ae012aaa --- /dev/null +++ b/4AA-large/train/RPNS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d8f0e1c4ac18e0d99b9b366a1f36df3dcda0d822fc0e0f36f927332100ce3080 +size 110709791 diff --git a/4AA-large/train/RPNS-traj-state0.pdb b/4AA-large/train/RPNS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3c5dc9af5761f4c3ee194f68c6e1cecc97cbcd41 --- /dev/null +++ b/4AA-large/train/RPNS-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.484 1.296 0.823 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.658 1.437 -0.998 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 29 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 30 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 31 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 32 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 33 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 34 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 35 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 36 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 37 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 38 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 39 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 40 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 41 N ASN A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 42 H ASN A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 43 CA ASN A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 44 HA ASN A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 45 CB ASN A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 46 HB2 ASN A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 47 HB3 ASN A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 48 CG ASN A 3 10.509 0.417 3.825 1.00 0.00 C +ATOM 49 OD1 ASN A 3 11.208 1.088 4.581 1.00 0.00 O +ATOM 50 ND2 ASN A 3 10.297 -0.889 4.002 1.00 0.00 N +ATOM 51 HD21 ASN A 3 10.722 -1.365 4.784 1.00 0.00 H +ATOM 52 HD22 ASN A 3 9.713 -1.395 3.351 1.00 0.00 H +ATOM 53 C ASN A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 54 O ASN A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 55 N SER A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 56 H SER A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 57 CA SER A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 58 HA SER A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 59 CB SER A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 60 HB2 SER A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 61 HB3 SER A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 62 OG SER A 4 15.732 3.706 3.552 1.00 0.00 O +ATOM 63 HG SER A 4 16.034 4.617 3.557 1.00 0.00 H +ATOM 64 C SER A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 65 O SER A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 66 OXT SER A 4 15.656 1.606 4.733 1.00 0.00 O +TER 67 SER A 4 +END diff --git a/4AA-large/train/RQHE-traj-arrays.npz b/4AA-large/train/RQHE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f4f919f23a58a3405c4f97b81f751c4f7e819dfb --- /dev/null +++ b/4AA-large/train/RQHE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f6a6f5dcc0ac314766e79d036efae4ed9f79adc04f695eda7c9303b64d099189 +size 127305420 diff --git a/4AA-large/train/RQHE-traj-state0.pdb b/4AA-large/train/RQHE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8a06df58021700e2e2478df1f1c51a944f918af1 --- /dev/null +++ b/4AA-large/train/RQHE-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.488 1.292 0.825 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.659 1.449 -0.999 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 38 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 39 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 40 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 41 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 42 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 52 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 53 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 54 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 55 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 56 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 57 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 58 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 59 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 69 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 70 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 71 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 72 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 73 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 74 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT GLU A 4 15.667 9.056 0.031 1.00 0.00 O +TER 77 GLU A 4 +END diff --git a/4AA-large/train/RQYA-traj-arrays.npz b/4AA-large/train/RQYA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..842d622d650e8843803449e9c930964287c1441e --- /dev/null +++ b/4AA-large/train/RQYA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9df0f0edd59e023bee04e9e734a24da9a126402bf6143f221f055f9e8f4e4c2c +size 125597188 diff --git a/4AA-large/train/RQYA-traj-state0.pdb b/4AA-large/train/RQYA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7e622d89db9186f7b87f9ce5fbc6ca7b25e95aba --- /dev/null +++ b/4AA-large/train/RQYA-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.652 1.447 -0.994 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.487 1.301 0.828 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 38 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 39 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 40 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 41 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 42 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 52 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 53 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 54 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 55 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 56 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 57 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 58 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 59 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 60 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 61 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 62 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 63 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 64 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 65 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 66 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 67 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 68 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 69 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 70 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 71 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 72 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 73 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT ALA A 4 15.666 9.032 -0.022 1.00 0.00 O +TER 76 ALA A 4 +END diff --git a/4AA-large/train/RRHF-traj-arrays.npz b/4AA-large/train/RRHF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b4cca76b590bd99f3678644a6778ec7bbe04ee7b --- /dev/null +++ b/4AA-large/train/RRHF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c61ff4ac3a7bc2679afb96cf321c0aebd82be50225d17e24f4aa4c597e76a3b2 +size 147328276 diff --git a/4AA-large/train/RRHF-traj-state0.pdb b/4AA-large/train/RRHF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8b88e623a660d508135051487c96891a4a31aa3e --- /dev/null +++ b/4AA-large/train/RRHF-traj-state0.pdb @@ -0,0 +1,91 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.487 1.298 0.827 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.647 1.446 -0.991 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 41 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 42 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 43 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 44 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 45 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 46 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 47 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 48 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 49 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 50 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 51 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 52 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 53 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 54 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 55 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 56 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 57 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 58 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 59 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 60 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 61 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 62 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 63 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 64 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 65 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 66 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 67 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 68 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 69 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 70 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 71 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 72 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 73 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 74 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 75 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 76 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 77 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 78 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 79 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 80 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 81 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 82 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 83 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 84 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 85 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 86 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 87 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 88 OXT PHE A 4 15.662 9.068 0.041 1.00 0.00 O +TER 89 PHE A 4 +END diff --git a/4AA-large/train/RSIE-traj-arrays.npz b/4AA-large/train/RSIE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..896e0a70b05c06c69f87cc62562fba3725b51615 --- /dev/null +++ b/4AA-large/train/RSIE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cc09c0573588d52a5d48cb8495c84646440bbff0ce84595cc1bf3f221265d49a +size 120611675 diff --git a/4AA-large/train/RSIE-traj-state0.pdb b/4AA-large/train/RSIE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..26cd63538d1cfdf995bcc9bb23f59937cd65e946 --- /dev/null +++ b/4AA-large/train/RSIE-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.503 1.303 0.844 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.630 1.447 -0.979 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 35 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 36 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 43 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 44 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 45 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 46 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 47 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 48 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 49 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 50 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 51 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 52 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 53 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 54 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 55 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 65 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 66 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 67 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 68 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 69 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 70 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT GLU A 4 15.666 9.052 0.058 1.00 0.00 O +TER 73 GLU A 4 +END diff --git a/4AA-large/train/RSPG-traj-arrays.npz b/4AA-large/train/RSPG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..42431f81f61800cf293d253e7ac1580191087062 --- /dev/null +++ b/4AA-large/train/RSPG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:00d9547eb7b618aa5afaffe52ca565de68544d2c8afabb3a2d6a9062594e4243 +size 99054490 diff --git a/4AA-large/train/RSPG-traj-state0.pdb b/4AA-large/train/RSPG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1ab5e00d722d03914ad39b68f7566408eb0bd859 --- /dev/null +++ b/4AA-large/train/RSPG-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.650 1.445 -0.992 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.493 1.297 0.832 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 35 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 36 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 40 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 41 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 42 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 43 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 44 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 45 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 46 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 47 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 48 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 49 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 50 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 51 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 52 N GLY A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 53 H GLY A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 54 CA GLY A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 55 HA2 GLY A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 56 HA3 GLY A 4 9.064 9.762 -2.574 1.00 0.00 H +ATOM 57 C GLY A 4 10.932 10.800 -2.445 1.00 0.00 C +ATOM 58 O GLY A 4 11.677 10.999 -1.488 1.00 0.00 O +ATOM 59 OXT GLY A 4 10.658 11.508 -3.484 1.00 0.00 O +TER 60 GLY A 4 +END diff --git a/4AA-large/train/RTGF-traj-arrays.npz b/4AA-large/train/RTGF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..73b95361619bddd8b8d9a65d895d8a9e72098d22 --- /dev/null +++ b/4AA-large/train/RTGF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:306790816789ecfc444f942b32863dfa261c31e3b6980d8fa54f72ce3f80e515 +size 114017892 diff --git a/4AA-large/train/RTGF-traj-state0.pdb b/4AA-large/train/RTGF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f64c2f0e22e8be78c1e91950805aef37b67df3f --- /dev/null +++ b/4AA-large/train/RTGF-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.630 1.447 -0.979 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.497 1.298 0.837 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 33 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 34 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 35 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 36 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 37 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 38 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 39 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 46 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 47 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 48 N PHE A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 49 H PHE A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 50 CA PHE A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 51 HA PHE A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 52 CB PHE A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 53 HB2 PHE A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 54 HB3 PHE A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 55 CG PHE A 4 15.889 6.844 -1.321 1.00 0.00 C +ATOM 56 CD1 PHE A 4 16.497 6.208 -2.410 1.00 0.00 C +ATOM 57 HD1 PHE A 4 15.884 5.763 -3.193 1.00 0.00 H +ATOM 58 CE1 PHE A 4 17.893 6.144 -2.492 1.00 0.00 C +ATOM 59 HE1 PHE A 4 18.367 5.648 -3.340 1.00 0.00 H +ATOM 60 CZ PHE A 4 18.681 6.715 -1.486 1.00 0.00 C +ATOM 61 HZ PHE A 4 19.768 6.665 -1.550 1.00 0.00 H +ATOM 62 CE2 PHE A 4 18.073 7.351 -0.397 1.00 0.00 C +ATOM 63 HE2 PHE A 4 18.686 7.796 0.386 1.00 0.00 H +ATOM 64 CD2 PHE A 4 16.677 7.416 -0.315 1.00 0.00 C +ATOM 65 HD2 PHE A 4 16.203 7.911 0.533 1.00 0.00 H +ATOM 66 C PHE A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 67 O PHE A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 68 OXT PHE A 4 15.689 8.992 0.080 1.00 0.00 O +TER 69 PHE A 4 +END diff --git a/4AA-large/train/RTSL-traj-arrays.npz b/4AA-large/train/RTSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..79fb67d85b5472702fac299f0014838e69d50efb --- /dev/null +++ b/4AA-large/train/RTSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:da40f2e29c9ae9e3a39f5830676d4edc18bade9f4204f14b09edcfcc6da8d4da +size 118975439 diff --git a/4AA-large/train/RTSL-traj-state0.pdb b/4AA-large/train/RTSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9db2eec25288b01f8c445e0e138c488e1953afe4 --- /dev/null +++ b/4AA-large/train/RTSL-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.635 1.436 -0.981 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.502 1.306 0.845 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 33 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 34 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 35 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 36 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 37 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 38 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 39 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 49 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 50 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 62 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 63 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 64 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 65 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 68 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT LEU A 4 15.666 9.061 0.053 1.00 0.00 O +TER 72 LEU A 4 +END diff --git a/4AA-large/train/RVAH-traj-arrays.npz b/4AA-large/train/RVAH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..22ef7f1b4bae20cdf912060a6ef835736fabdb05 --- /dev/null +++ b/4AA-large/train/RVAH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e88db19e2571d40cfae5784646063b1e9c714e1eaab6173e2b4fc470891d2575 +size 117318455 diff --git a/4AA-large/train/RVAH-traj-state0.pdb b/4AA-large/train/RVAH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..19fbd9950974e5b8ff19e6b78a304d8b672c3834 --- /dev/null +++ b/4AA-large/train/RVAH-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.649 1.441 -0.992 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.488 1.300 0.828 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 41 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 50 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 51 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 61 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 62 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 63 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 64 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 65 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 66 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 67 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 68 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT HIS A 4 15.661 9.058 0.085 1.00 0.00 O +TER 71 HIS A 4 +END diff --git a/4AA-large/train/RVGH-traj-arrays.npz b/4AA-large/train/RVGH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..90d2084511c86fee6d8299db0d2a8e295f8ab78f --- /dev/null +++ b/4AA-large/train/RVGH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:957f991d31981325ce5aac340260c86bfce32563d0f337cb9aacd3cf8ae10c39 +size 112335739 diff --git a/4AA-large/train/RVGH-traj-state0.pdb b/4AA-large/train/RVGH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ae5f81b8fcb47c9bf4f94571eac2a24bb9729c6c --- /dev/null +++ b/4AA-large/train/RVGH-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.637 1.444 -0.984 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.492 1.296 0.832 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 41 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 48 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 49 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 50 N HIS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 51 H HIS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 52 CA HIS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 53 HA HIS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 54 CB HIS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 55 HB2 HIS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 56 HB3 HIS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 57 CG HIS A 4 15.889 6.844 -1.321 1.00 0.00 C +ATOM 58 ND1 HIS A 4 16.536 6.223 -2.383 1.00 0.00 N +ATOM 59 CE1 HIS A 4 17.837 6.323 -2.183 1.00 0.00 C +ATOM 60 HE1 HIS A 4 18.534 5.898 -2.905 1.00 0.00 H +ATOM 61 NE2 HIS A 4 18.047 6.968 -1.062 1.00 0.00 N +ATOM 62 HE2 HIS A 4 18.957 7.179 -0.677 1.00 0.00 H +ATOM 63 CD2 HIS A 4 16.861 7.311 -0.492 1.00 0.00 C +ATOM 64 HD2 HIS A 4 16.847 7.856 0.451 1.00 0.00 H +ATOM 65 C HIS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 66 O HIS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 67 OXT HIS A 4 15.690 8.990 0.085 1.00 0.00 O +TER 68 HIS A 4 +END diff --git a/4AA-large/train/RVPA-traj-arrays.npz b/4AA-large/train/RVPA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4031df3ffaa2a2fc2bbe7171ac01e2ede27c97d5 --- /dev/null +++ b/4AA-large/train/RVPA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2a256fa9ac89c1d7563d19c46f21f18edc5fffd559657fd4282f56eacea2dbc6 +size 112371031 diff --git a/4AA-large/train/RVPA-traj-state0.pdb b/4AA-large/train/RVPA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..114ec07d7a825aac4d757bef4807f86609f1ee6b --- /dev/null +++ b/4AA-large/train/RVPA-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.640 1.440 -0.985 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.493 1.303 0.834 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 41 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 45 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 46 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 47 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 48 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 49 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 50 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 51 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 52 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 53 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 54 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 55 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 56 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 57 N ALA A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 58 H ALA A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 59 CA ALA A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 60 HA ALA A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 61 CB ALA A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 62 HB1 ALA A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 63 HB2 ALA A 4 8.480 10.521 -3.491 1.00 0.00 H +ATOM 64 HB3 ALA A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 65 C ALA A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 66 O ALA A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 67 OXT ALA A 4 10.666 11.505 -3.512 1.00 0.00 O +TER 68 ALA A 4 +END diff --git a/4AA-large/train/RVPS-traj-arrays.npz b/4AA-large/train/RVPS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a8b87cdfe51082a23976a48750fabb366ad55f33 --- /dev/null +++ b/4AA-large/train/RVPS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e2c198ffd4910f2e186f66d98a22657745a6bc4e00f0fce4b9400a2b2117af6e +size 114038384 diff --git a/4AA-large/train/RVPS-traj-state0.pdb b/4AA-large/train/RVPS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4009e03b7b3a19130a136f110afcc8de442de948 --- /dev/null +++ b/4AA-large/train/RVPS-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.644 1.440 -0.988 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.492 1.300 0.833 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 41 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 45 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 46 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 47 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 48 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 49 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 50 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 51 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 52 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 53 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 54 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 55 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 56 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 57 N SER A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 58 H SER A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 59 CA SER A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 60 HA SER A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 61 CB SER A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 62 HB2 SER A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 63 HB3 SER A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 64 OG SER A 4 8.428 10.720 -3.762 1.00 0.00 O +ATOM 65 HG SER A 4 7.498 10.953 -3.813 1.00 0.00 H +ATOM 66 C SER A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 67 O SER A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 68 OXT SER A 4 10.698 11.503 -3.521 1.00 0.00 O +TER 69 SER A 4 +END diff --git a/4AA-large/train/RVVH-traj-arrays.npz b/4AA-large/train/RVVH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..87c71d2951bc2806be6d9dd2e700b7c4f9168e68 --- /dev/null +++ b/4AA-large/train/RVVH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:51fd64a01c6d59597c73370f535d54dd1444dec4732d5ec2641359804902e8d1 +size 127285516 diff --git a/4AA-large/train/RVVH-traj-state0.pdb b/4AA-large/train/RVVH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d5d4845855a8c6982d06a5b92a6fc5f29ede2ff7 --- /dev/null +++ b/4AA-large/train/RVVH-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.491 1.297 0.830 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.638 1.450 -0.985 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 41 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 50 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 51 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 52 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 53 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 54 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 55 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 56 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 57 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 67 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 68 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 69 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 70 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 71 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 72 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 73 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 74 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT HIS A 4 15.662 9.061 0.079 1.00 0.00 O +TER 77 HIS A 4 +END diff --git a/4AA-large/train/RYLV-traj-arrays.npz b/4AA-large/train/RYLV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8ae2c7d1f27f5c234d38578ede1b5fc8cd8a7579 --- /dev/null +++ b/4AA-large/train/RYLV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9e76d7593a810475716e600b7c4661536e8bcaed0c638ab55ca0e79ad393126c +size 138992350 diff --git a/4AA-large/train/RYLV-traj-state0.pdb b/4AA-large/train/RYLV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8e5fc7aba8a20ba9b077d43adae0dc1983922479 --- /dev/null +++ b/4AA-large/train/RYLV-traj-state0.pdb @@ -0,0 +1,86 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.645 1.449 -0.990 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.489 1.294 0.828 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 35 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 36 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 37 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 38 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 39 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 40 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 41 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 42 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 43 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 44 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 45 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 46 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 47 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 48 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 49 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 50 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 51 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 52 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 53 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 54 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 55 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 56 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 57 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 58 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 59 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 60 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 61 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 62 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 63 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 64 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 65 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 66 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 67 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 68 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 69 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 70 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 71 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 72 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 73 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 74 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 75 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 76 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 77 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 78 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 79 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 80 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 81 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 82 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 83 OXT VAL A 4 15.666 9.056 0.054 1.00 0.00 O +TER 84 VAL A 4 +END diff --git a/4AA-large/train/RYRT-traj-arrays.npz b/4AA-large/train/RYRT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..77df6c98db4bf7492abd4b9ebe9e13ff279bfb66 --- /dev/null +++ b/4AA-large/train/RYRT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:915b12eefffb7cdd7c028cf561bae6a6db251db6bff5fcc5d237c2075f3c4668 +size 143913349 diff --git a/4AA-large/train/RYRT-traj-state0.pdb b/4AA-large/train/RYRT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5c7099e5526af2e4df7992c1029b4057c8689a27 --- /dev/null +++ b/4AA-large/train/RYRT-traj-state0.pdb @@ -0,0 +1,89 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.495 1.297 0.835 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.638 1.448 -0.985 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 35 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 36 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 37 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 38 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 39 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 40 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 41 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 42 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 43 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 44 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 45 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 46 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 47 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 48 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 49 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 50 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 51 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 52 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 53 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 54 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 55 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 56 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 57 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 58 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 59 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 60 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 61 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 62 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 63 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 64 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 65 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 66 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 67 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 68 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 69 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 70 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 71 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 72 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 73 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 74 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 75 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 76 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 77 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 78 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 79 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 80 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 81 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 82 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 83 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 84 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 85 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 86 OXT THR A 4 15.668 9.042 0.015 1.00 0.00 O +TER 87 THR A 4 +END diff --git a/4AA-large/train/SAAT-traj-arrays.npz b/4AA-large/train/SAAT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..809631340f91e7d34c124fca6aacefb9bb1e6c0a --- /dev/null +++ b/4AA-large/train/SAAT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5ad296f9b52b2739a4e4a57f9d024e6e077f9ce1249e91101dcfa0f9f714cc62 +size 80755636 diff --git a/4AA-large/train/SAAT-traj-state0.pdb b/4AA-large/train/SAAT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e5acc3fe9c504b98e8bade788dfa37bef32aa12f --- /dev/null +++ b/4AA-large/train/SAAT-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.644 1.447 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.495 1.309 0.838 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 33 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 34 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 35 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 36 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 37 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 38 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 39 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 40 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 41 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 42 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 43 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 44 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 45 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 46 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 47 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 48 OXT THR A 4 15.667 9.038 0.037 1.00 0.00 O +TER 49 THR A 4 +END diff --git a/4AA-large/train/SAKP-traj-arrays.npz b/4AA-large/train/SAKP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6c5faa3ba3ef187ab1a66686416bbf27888a5c18 --- /dev/null +++ b/4AA-large/train/SAKP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a4caf2a8467a673cdbcdf5c068b82dfc2ce1b40ca60af88994266ab71a3b0b74 +size 100612739 diff --git a/4AA-large/train/SAKP-traj-state0.pdb b/4AA-large/train/SAKP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cc9d12fd729af8e197a240bb0592c9ba36217cc8 --- /dev/null +++ b/4AA-large/train/SAKP-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.642 1.453 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.495 1.307 0.837 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 32 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 33 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 34 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 35 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 36 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 37 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 38 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 39 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 40 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 41 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 42 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 43 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 44 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 48 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 49 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 50 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 51 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 52 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 53 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 54 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 55 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 56 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 57 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 58 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 59 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 60 OXT PRO A 4 15.666 7.080 1.225 1.00 0.00 O +TER 61 PRO A 4 +END diff --git a/4AA-large/train/SASM-traj-arrays.npz b/4AA-large/train/SASM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..421f6c686c3168d2114c6463c323a69950ae8fe6 --- /dev/null +++ b/4AA-large/train/SASM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9ca1f3026acce5dcdee5d9d90c9f6f188030ed0d614962748140f6dae99f2e0b +size 87417763 diff --git a/4AA-large/train/SASM-traj-state0.pdb b/4AA-large/train/SASM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a5df85b283e26047ccd7a55746d0e85f0229711a --- /dev/null +++ b/4AA-large/train/SASM-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.491 1.317 0.836 1.00 0.00 H +ATOM 3 H3 SER A 1 2.643 1.442 -0.987 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 32 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 33 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 34 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 35 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 36 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 37 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 38 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 39 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 40 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 41 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 42 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 43 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 44 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 45 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 46 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 47 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 48 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 49 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 50 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 51 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 52 OXT MET A 4 15.665 9.049 0.055 1.00 0.00 O +TER 53 MET A 4 +END diff --git a/4AA-large/train/SASR-traj-arrays.npz b/4AA-large/train/SASR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8f6c7542530b8a4a853881f7d5372a49be9a1145 --- /dev/null +++ b/4AA-large/train/SASR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bf7145031b97efb8e20982e6d451140bf47142e378648cccdaee3a663efc387e +size 99085906 diff --git a/4AA-large/train/SASR-traj-state0.pdb b/4AA-large/train/SASR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8b6b87a53c0555aed6ff876501ce7b91f435db48 --- /dev/null +++ b/4AA-large/train/SASR-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.492 1.313 0.835 1.00 0.00 H +ATOM 3 H3 SER A 1 2.646 1.449 -0.990 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 32 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 33 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 34 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 35 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 36 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 37 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 38 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 39 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 40 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 41 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 42 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 43 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 44 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 45 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 46 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 47 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 48 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 49 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 50 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 51 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 52 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 53 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 54 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 55 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 56 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 57 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ARG A 4 15.665 9.051 0.060 1.00 0.00 O +TER 60 ARG A 4 +END diff --git a/4AA-large/train/SATK-traj-arrays.npz b/4AA-large/train/SATK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8c0dedcf4505853fcc4970c4bd87e562e7500e20 --- /dev/null +++ b/4AA-large/train/SATK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4d7ed9780ee7c99e3df2be0d87c627445b7b06c15afabc3eef643b69b851a167 +size 100733553 diff --git a/4AA-large/train/SATK-traj-state0.pdb b/4AA-large/train/SATK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..276fc4e078b028fda451f6e5c3c8bd3bfa9fe4b9 --- /dev/null +++ b/4AA-large/train/SATK-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.648 1.446 -0.991 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.312 0.838 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 30 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 31 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 32 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 33 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 34 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 35 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 36 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 46 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 47 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 48 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 49 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 50 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 51 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 52 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 53 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 54 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 55 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 56 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 57 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 58 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT LYS A 4 15.665 9.049 0.062 1.00 0.00 O +TER 61 LYS A 4 +END diff --git a/4AA-large/train/SAVV-traj-arrays.npz b/4AA-large/train/SAVV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a175597a3bcf550ab1ef28426b6873ef4291d39b --- /dev/null +++ b/4AA-large/train/SAVV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad568e6f15f4bb701dd63c19a3ed309f2913ebf752b090845f04676c9b6fec5d +size 94047889 diff --git a/4AA-large/train/SAVV-traj-state0.pdb b/4AA-large/train/SAVV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..adfc994a03ce6b9789ed7a4a5bcf325ae1741bfa --- /dev/null +++ b/4AA-large/train/SAVV-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.496 1.314 0.841 1.00 0.00 H +ATOM 3 H3 SER A 1 2.647 1.441 -0.990 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 31 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 32 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 33 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 34 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 36 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 37 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 47 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 48 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 49 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 50 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 52 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 53 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT VAL A 4 15.666 9.051 0.057 1.00 0.00 O +TER 57 VAL A 4 +END diff --git a/4AA-large/train/SAWS-traj-arrays.npz b/4AA-large/train/SAWS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..124dca59c6af79ebbdc1953bf89e4056e81281eb --- /dev/null +++ b/4AA-large/train/SAWS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:98ac07f3fbe4acb2e193860d1443a22a271402d4c91c1b8578fa2ad25ceec634 +size 98970071 diff --git a/4AA-large/train/SAWS-traj-state0.pdb b/4AA-large/train/SAWS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7654a337a77b1c2d5913ddbc76e718b42ffbd288 --- /dev/null +++ b/4AA-large/train/SAWS-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.649 1.445 -0.992 1.00 0.00 H +ATOM 3 H3 SER A 1 2.493 1.310 0.835 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 32 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 33 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 34 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 35 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 36 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 37 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 38 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 39 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 40 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 41 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 42 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 43 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 44 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 45 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 46 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 56 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 57 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT SER A 4 15.668 9.046 0.050 1.00 0.00 O +TER 60 SER A 4 +END diff --git a/4AA-large/train/SAYG-traj-arrays.npz b/4AA-large/train/SAYG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bda0515a21e8ffc7acc344d5f59c1eaaea41c80c --- /dev/null +++ b/4AA-large/train/SAYG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:de1bfb4152f3c7016c945879bd19f908671d6eec5087a95ce6078b864477a177 +size 87317449 diff --git a/4AA-large/train/SAYG-traj-state0.pdb b/4AA-large/train/SAYG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cb3656bbc98f79ab4c63413817d3a1bd8cd7ea66 --- /dev/null +++ b/4AA-large/train/SAYG-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.306 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.648 1.443 -0.991 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 32 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 33 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 34 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 35 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 36 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 37 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 38 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 39 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 40 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 41 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 42 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 43 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 50 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 51 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 52 OXT GLY A 4 15.647 9.040 -0.045 1.00 0.00 O +TER 53 GLY A 4 +END diff --git a/4AA-large/train/SCDN-traj-arrays.npz b/4AA-large/train/SCDN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0f004432dea7e0eed72ed3ce6b4e8996914ce531 --- /dev/null +++ b/4AA-large/train/SCDN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:83ac157d1850c99fbf38a3faf36be86c4fad8d29113e721465024353051ea030 +size 85742881 diff --git a/4AA-large/train/SCDN-traj-state0.pdb b/4AA-large/train/SCDN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e614d3c9cc8826fa5400534b2543aab5efe850f --- /dev/null +++ b/4AA-large/train/SCDN-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.493 1.309 0.836 1.00 0.00 H +ATOM 3 H3 SER A 1 2.647 1.453 -0.991 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 22 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 23 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 33 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 34 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 35 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 36 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 37 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 38 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 39 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 40 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 41 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 42 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 43 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 44 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 45 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 46 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 47 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 48 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 49 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 50 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 51 OXT ASN A 4 15.664 9.069 0.052 1.00 0.00 O +TER 52 ASN A 4 +END diff --git a/4AA-large/train/SCGD-traj-arrays.npz b/4AA-large/train/SCGD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..53bc90ccc4e34a0c50b1027a36c07fde8bb2232f --- /dev/null +++ b/4AA-large/train/SCGD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d5ee968a52353f09a91eecafff71d9c63fed48c1b34d70f6686a8976db406af4 +size 74129842 diff --git a/4AA-large/train/SCGD-traj-state0.pdb b/4AA-large/train/SCGD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..594fff19da2bb6916b732a1a92ac4cf18714918d --- /dev/null +++ b/4AA-large/train/SCGD-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.642 1.449 -0.987 1.00 0.00 H +ATOM 3 H3 SER A 1 2.495 1.312 0.838 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 22 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 23 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 30 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 31 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 32 N ASP A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 33 H ASP A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 34 CA ASP A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 35 HA ASP A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 36 CB ASP A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 37 HB2 ASP A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 38 HB3 ASP A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 39 CG ASP A 4 15.910 6.917 -1.195 1.00 0.00 C +ATOM 40 OD1 ASP A 4 16.474 5.948 -0.620 1.00 0.00 O +ATOM 41 OD2 ASP A 4 16.497 7.889 -1.741 1.00 0.00 O +ATOM 42 C ASP A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 43 O ASP A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 44 OXT ASP A 4 15.691 8.988 0.099 1.00 0.00 O +TER 45 ASP A 4 +END diff --git a/4AA-large/train/SCGF-traj-arrays.npz b/4AA-large/train/SCGF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0b6f85c5ca5d7f9a644bb61a4e09be0cdab3ffde --- /dev/null +++ b/4AA-large/train/SCGF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:28ffd6cc9edfb371d1f8b42f02338bb2f1819e5669e3cfb65f7081caa3ebcc5a +size 87463684 diff --git a/4AA-large/train/SCGF-traj-state0.pdb b/4AA-large/train/SCGF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d6198a95d162ba0b0730f25b0d4c5afd1cf1ae22 --- /dev/null +++ b/4AA-large/train/SCGF-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.643 1.450 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.303 0.836 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 22 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 23 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 30 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 31 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 32 N PHE A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 33 H PHE A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 34 CA PHE A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 35 HA PHE A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 36 CB PHE A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 37 HB2 PHE A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 38 HB3 PHE A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 39 CG PHE A 4 15.889 6.844 -1.321 1.00 0.00 C +ATOM 40 CD1 PHE A 4 16.497 6.208 -2.410 1.00 0.00 C +ATOM 41 HD1 PHE A 4 15.884 5.763 -3.193 1.00 0.00 H +ATOM 42 CE1 PHE A 4 17.893 6.144 -2.492 1.00 0.00 C +ATOM 43 HE1 PHE A 4 18.367 5.648 -3.340 1.00 0.00 H +ATOM 44 CZ PHE A 4 18.681 6.715 -1.486 1.00 0.00 C +ATOM 45 HZ PHE A 4 19.768 6.665 -1.550 1.00 0.00 H +ATOM 46 CE2 PHE A 4 18.073 7.351 -0.397 1.00 0.00 C +ATOM 47 HE2 PHE A 4 18.686 7.796 0.386 1.00 0.00 H +ATOM 48 CD2 PHE A 4 16.677 7.416 -0.315 1.00 0.00 C +ATOM 49 HD2 PHE A 4 16.203 7.911 0.533 1.00 0.00 H +ATOM 50 C PHE A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 51 O PHE A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 52 OXT PHE A 4 15.689 8.992 0.080 1.00 0.00 O +TER 53 PHE A 4 +END diff --git a/4AA-large/train/SCLG-traj-arrays.npz b/4AA-large/train/SCLG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..244b7a8749828e7f49cda6ed363065fe1143d98b --- /dev/null +++ b/4AA-large/train/SCLG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:784a7ffb8623ba40053b83e79ef06e97a8ee6e70d2a7724005a6db5087f20795 +size 85751416 diff --git a/4AA-large/train/SCLG-traj-state0.pdb b/4AA-large/train/SCLG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7429c7d8a1978d0232679934c0f82e5258aeef20 --- /dev/null +++ b/4AA-large/train/SCLG-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.643 1.449 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.496 1.311 0.839 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 22 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 23 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 49 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 50 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 51 OXT GLY A 4 15.646 9.046 -0.010 1.00 0.00 O +TER 52 GLY A 4 +END diff --git a/4AA-large/train/SCTK-traj-arrays.npz b/4AA-large/train/SCTK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2ac1ff057cf9c17b62abd73159cf0317c0f03120 --- /dev/null +++ b/4AA-large/train/SCTK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:86647540c28ff7b8eadb751629e3445fa641827e6b77a40febaa66a61e46bf0c +size 102442443 diff --git a/4AA-large/train/SCTK-traj-state0.pdb b/4AA-large/train/SCTK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c7da0ba8a7563a062b7e1f42d44f93ec3aadf616 --- /dev/null +++ b/4AA-large/train/SCTK-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.496 1.309 0.839 1.00 0.00 H +ATOM 3 H3 SER A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 22 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 23 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 31 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 32 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 33 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 34 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 35 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 36 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 37 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 47 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 48 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 49 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 50 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 51 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 52 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 53 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 54 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 55 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 56 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 57 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 58 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 59 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT LYS A 4 15.665 9.049 0.063 1.00 0.00 O +TER 62 LYS A 4 +END diff --git a/4AA-large/train/SCVG-traj-arrays.npz b/4AA-large/train/SCVG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3bfcd4736c2a7e43cdff332e70c7551639a0536a --- /dev/null +++ b/4AA-large/train/SCVG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cfe6ef0d42bfbbd2ca357dbaa59870a5a863f9a5ea183cdcc3ee50fcc6a90023 +size 80766602 diff --git a/4AA-large/train/SCVG-traj-state0.pdb b/4AA-large/train/SCVG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e4a5d4335c1db7225401aa99ebe37249e075fc2 --- /dev/null +++ b/4AA-large/train/SCVG-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.634 1.444 -0.981 1.00 0.00 H +ATOM 3 H3 SER A 1 2.505 1.308 0.848 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 22 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 23 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 46 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 47 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 48 OXT GLY A 4 15.647 9.042 -0.006 1.00 0.00 O +TER 49 GLY A 4 +END diff --git a/4AA-large/train/SCYL-traj-arrays.npz b/4AA-large/train/SCYL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b18bc8c53e873181da780dd310aa99412e9759d3 --- /dev/null +++ b/4AA-large/train/SCYL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f10bcc747df12e255814dd534b67fcdb7141cc16e758899a8b65cde4d7bcc68e +size 108999941 diff --git a/4AA-large/train/SCYL-traj-state0.pdb b/4AA-large/train/SCYL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d94f0afd1ea5f9efad53816fbf8dc6d5e2ecfb2c --- /dev/null +++ b/4AA-large/train/SCYL-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.308 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.645 1.448 -0.989 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 22 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 23 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 33 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 34 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 35 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 36 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 37 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 38 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 39 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 40 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 41 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 42 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 43 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 44 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 56 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 57 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 58 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 59 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 62 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT LEU A 4 15.668 9.061 0.013 1.00 0.00 O +TER 66 LEU A 4 +END diff --git a/4AA-large/train/SCYT-traj-arrays.npz b/4AA-large/train/SCYT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9103cf1081cdd16a8003c0dd71432c1eeb0fbfe7 --- /dev/null +++ b/4AA-large/train/SCYT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:20c8afcab03244addf9c7d0907fb6d22f44a090a91306748bd82181a1c7bd96e +size 100679823 diff --git a/4AA-large/train/SCYT-traj-state0.pdb b/4AA-large/train/SCYT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b28dfb365313b4d28a4d9f6ec938d52ccd661e09 --- /dev/null +++ b/4AA-large/train/SCYT-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.491 1.306 0.833 1.00 0.00 H +ATOM 3 H3 SER A 1 2.646 1.457 -0.991 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 22 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 23 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 33 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 34 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 35 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 36 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 37 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 38 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 39 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 40 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 41 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 42 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 43 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 44 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 52 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 53 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 54 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 55 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 56 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 57 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 58 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT THR A 4 15.668 9.039 -0.005 1.00 0.00 O +TER 61 THR A 4 +END diff --git a/4AA-large/train/SDCA-traj-arrays.npz b/4AA-large/train/SDCA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..221d3176042bab818019c19ee79a8326ad8c7ab0 --- /dev/null +++ b/4AA-large/train/SDCA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2baa52fab2ed8d65b83f337eb80b454c900c3f6e2789f1f4b70ece0a0a324a69 +size 79097049 diff --git a/4AA-large/train/SDCA-traj-state0.pdb b/4AA-large/train/SDCA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..694e06d75b62d4d6bc29983cd4216c67570b7d3f --- /dev/null +++ b/4AA-large/train/SDCA-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.641 1.440 -0.986 1.00 0.00 H +ATOM 3 H3 SER A 1 2.493 1.313 0.837 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 34 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 35 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 36 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 37 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 38 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 39 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 40 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 41 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 42 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 43 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 44 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 46 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 47 OXT ALA A 4 15.666 9.033 0.014 1.00 0.00 O +TER 48 ALA A 4 +END diff --git a/4AA-large/train/SDCT-traj-arrays.npz b/4AA-large/train/SDCT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..58e778683cff3d1ddac5073bb01efb0ed2a9a4af --- /dev/null +++ b/4AA-large/train/SDCT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0ee77e0cd763b741d2f73eb79b58ccb50aa1849be58ca477c773f3545ecc0ea2 +size 85760489 diff --git a/4AA-large/train/SDCT-traj-state0.pdb b/4AA-large/train/SDCT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a468b3fee260b25fc5a2cdea958a02b192750b52 --- /dev/null +++ b/4AA-large/train/SDCT-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.661 1.444 -1.000 1.00 0.00 H +ATOM 3 H3 SER A 1 2.480 1.309 0.822 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 34 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 35 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 36 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 37 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 38 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 39 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 40 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 41 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 42 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 43 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 44 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 45 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 46 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 47 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 48 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 49 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 50 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 51 OXT THR A 4 15.667 9.040 0.031 1.00 0.00 O +TER 52 THR A 4 +END diff --git a/4AA-large/train/SDCV-traj-arrays.npz b/4AA-large/train/SDCV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..caddb4453659754ea9c03fe493cab148bb253ec9 --- /dev/null +++ b/4AA-large/train/SDCV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:80c14b061cc9d67d0def821486c6b899977cfaaf256e665dc11f79ff64947f09 +size 89080841 diff --git a/4AA-large/train/SDCV-traj-state0.pdb b/4AA-large/train/SDCV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..75625c5f0f67a54b3d3b5d57da10eb36221eb14b --- /dev/null +++ b/4AA-large/train/SDCV-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.496 1.310 0.840 1.00 0.00 H +ATOM 3 H3 SER A 1 2.643 1.444 -0.987 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 34 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 35 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 36 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 37 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 38 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 39 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 40 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 41 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 42 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 43 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 44 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 45 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 46 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 47 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 48 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 49 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 50 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 51 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 52 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 53 OXT VAL A 4 15.666 9.051 0.056 1.00 0.00 O +TER 54 VAL A 4 +END diff --git a/4AA-large/train/SDFA-traj-arrays.npz b/4AA-large/train/SDFA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4723da913dd14ac94d37ab27aa4d46b41c50a892 --- /dev/null +++ b/4AA-large/train/SDFA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0237e725f94bd737289fc3b07da9a5dcd06c6352f700bf1929fadf549316c304 +size 94027251 diff --git a/4AA-large/train/SDFA-traj-state0.pdb b/4AA-large/train/SDFA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5a691b70be46600fa4f8fcc03952874248960529 --- /dev/null +++ b/4AA-large/train/SDFA-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.498 1.304 0.839 1.00 0.00 H +ATOM 3 H3 SER A 1 2.644 1.449 -0.989 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 34 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 35 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 36 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 37 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 38 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 39 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 40 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 41 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 42 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 43 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 44 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 53 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT ALA A 4 15.666 9.035 -0.017 1.00 0.00 O +TER 57 ALA A 4 +END diff --git a/4AA-large/train/SDGD-traj-arrays.npz b/4AA-large/train/SDGD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5397174e377ef5c15b27cffee5776dcbeaa15154 --- /dev/null +++ b/4AA-large/train/SDGD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:37a32e475cc8bd7b8bba467d40d35a9ccb404797cde75b59603f8548039a8fe8 +size 75776083 diff --git a/4AA-large/train/SDGD-traj-state0.pdb b/4AA-large/train/SDGD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4cd4a91f5c5eab0815277b978ebe768ba40a8eae --- /dev/null +++ b/4AA-large/train/SDGD-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.642 1.452 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.492 1.317 0.837 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 31 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 32 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 33 N ASP A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 34 H ASP A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 35 CA ASP A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 36 HA ASP A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 37 CB ASP A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 38 HB2 ASP A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 39 HB3 ASP A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 40 CG ASP A 4 15.910 6.917 -1.195 1.00 0.00 C +ATOM 41 OD1 ASP A 4 16.474 5.948 -0.620 1.00 0.00 O +ATOM 42 OD2 ASP A 4 16.497 7.889 -1.741 1.00 0.00 O +ATOM 43 C ASP A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 44 O ASP A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 45 OXT ASP A 4 15.691 8.988 0.099 1.00 0.00 O +TER 46 ASP A 4 +END diff --git a/4AA-large/train/SDID-traj-arrays.npz b/4AA-large/train/SDID-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ed57b5da6f9c9e56943fdc2624be270b1175584c --- /dev/null +++ b/4AA-large/train/SDID-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b6a763ceab985ddfe6f5598716c311f3b35cc0210077f486ba832f64f9c974ad +size 95725840 diff --git a/4AA-large/train/SDID-traj-state0.pdb b/4AA-large/train/SDID-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..761d692d033dbe3e2c1a33b40f141e1af2260ba3 --- /dev/null +++ b/4AA-large/train/SDID-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.643 1.452 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.498 1.304 0.839 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 31 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 32 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 33 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 34 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 35 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 36 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 37 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 38 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 39 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 40 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 41 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 42 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 43 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 53 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 54 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 55 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT ASP A 4 15.664 9.059 0.089 1.00 0.00 O +TER 58 ASP A 4 +END diff --git a/4AA-large/train/SDIK-traj-arrays.npz b/4AA-large/train/SDIK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c39163144b798f60748aad7f922f5527690b872c --- /dev/null +++ b/4AA-large/train/SDIK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0d69476ca004a40f4a168eb396370c017a0272a3794270f1ad50cfef28067da8 +size 112401638 diff --git a/4AA-large/train/SDIK-traj-state0.pdb b/4AA-large/train/SDIK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a091868b9e179851a0eb4496302de536a63e7aff --- /dev/null +++ b/4AA-large/train/SDIK-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.644 1.445 -0.989 1.00 0.00 H +ATOM 3 H3 SER A 1 2.493 1.310 0.836 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 31 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 32 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 33 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 34 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 35 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 36 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 37 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 38 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 39 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 40 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 41 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 42 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 43 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 55 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 56 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 57 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 58 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 59 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 60 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 61 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 62 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 63 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 64 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 65 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT LYS A 4 15.666 9.052 0.054 1.00 0.00 O +TER 68 LYS A 4 +END diff --git a/4AA-large/train/SDKL-traj-arrays.npz b/4AA-large/train/SDKL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..53972ad705f083cc2d0bb3aa1cd9fec234f67674 --- /dev/null +++ b/4AA-large/train/SDKL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3c5bdd1c99335fe316bae562230bc6f6d8fbd1208c491fede4c5d00164c0f36f +size 112353699 diff --git a/4AA-large/train/SDKL-traj-state0.pdb b/4AA-large/train/SDKL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d0bbde458a02dc2a7cfee34719381faecb9c086d --- /dev/null +++ b/4AA-large/train/SDKL-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.644 1.445 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.311 0.838 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 34 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 35 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 36 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 37 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 38 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 39 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 40 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 41 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 42 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 43 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 44 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 45 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 46 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 58 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 59 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 60 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 61 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 64 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT LEU A 4 15.667 9.062 0.036 1.00 0.00 O +TER 68 LEU A 4 +END diff --git a/4AA-large/train/SDPH-traj-arrays.npz b/4AA-large/train/SDPH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3bdeb782ee96187defd3900e2eb1228e41b149fc --- /dev/null +++ b/4AA-large/train/SDPH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:715eea42b83139c99598585f8cbb9797f6fc1ef364133bb74bd483a8b506608a +size 95795173 diff --git a/4AA-large/train/SDPH-traj-state0.pdb b/4AA-large/train/SDPH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f7944ee93b8094b7556573892e3000baaac70430 --- /dev/null +++ b/4AA-large/train/SDPH-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.501 1.310 0.844 1.00 0.00 H +ATOM 3 H3 SER A 1 2.635 1.450 -0.983 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 28 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 29 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 30 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 31 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 32 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 33 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 34 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 35 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 36 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 37 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 38 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 39 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 40 N HIS A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 41 H HIS A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 42 CA HIS A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 43 HA HIS A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 44 CB HIS A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 45 HB2 HIS A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 46 HB3 HIS A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 47 CG HIS A 4 8.275 10.770 -3.787 1.00 0.00 C +ATOM 48 ND1 HIS A 4 6.969 11.195 -4.001 1.00 0.00 N +ATOM 49 CE1 HIS A 4 6.958 11.948 -5.085 1.00 0.00 C +ATOM 50 HE1 HIS A 4 6.023 12.388 -5.433 1.00 0.00 H +ATOM 51 NE2 HIS A 4 8.174 12.022 -5.566 1.00 0.00 N +ATOM 52 HE2 HIS A 4 8.439 12.537 -6.393 1.00 0.00 H +ATOM 53 CD2 HIS A 4 9.026 11.302 -4.788 1.00 0.00 C +ATOM 54 HD2 HIS A 4 10.085 11.252 -5.042 1.00 0.00 H +ATOM 55 C HIS A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 56 O HIS A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 57 OXT HIS A 4 10.731 11.494 -3.530 1.00 0.00 O +TER 58 HIS A 4 +END diff --git a/4AA-large/train/SDRL-traj-arrays.npz b/4AA-large/train/SDRL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a1563f90cf7be64bb63337ecbe40b0e1a90d55cc --- /dev/null +++ b/4AA-large/train/SDRL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5ec5d042cf9cbef7dc555136c98d2970401a77cfe95426bac877161aee175f81 +size 115609990 diff --git a/4AA-large/train/SDRL-traj-state0.pdb b/4AA-large/train/SDRL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..63506f3dc0ff1856438697f846ba3a56d8cd73c5 --- /dev/null +++ b/4AA-large/train/SDRL-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.639 1.456 -0.985 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.311 0.837 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 34 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 35 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 36 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 37 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 38 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 39 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 40 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 41 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 42 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 43 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 44 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 45 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 46 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 47 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 48 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 60 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 61 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 62 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 63 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 66 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT LEU A 4 15.667 9.062 0.034 1.00 0.00 O +TER 70 LEU A 4 +END diff --git a/4AA-large/train/SDVI-traj-arrays.npz b/4AA-large/train/SDVI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3a79b925fd014719c7119df4064338705ab7b4ed --- /dev/null +++ b/4AA-large/train/SDVI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4ae6aeb625acc0101e0d911de03b50ec5a501ecf98be844480bf6b76c83c5608 +size 102414204 diff --git a/4AA-large/train/SDVI-traj-state0.pdb b/4AA-large/train/SDVI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..275e12456cd52c2c866afef2a5b330e1a9979d89 --- /dev/null +++ b/4AA-large/train/SDVI-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.496 1.303 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.645 1.449 -0.989 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 33 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 34 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 35 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 36 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 39 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 47 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 48 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 49 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 50 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 51 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 52 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 53 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 54 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 55 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 56 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 57 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 58 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 59 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ILE A 4 15.666 9.052 0.064 1.00 0.00 O +TER 62 ILE A 4 +END diff --git a/4AA-large/train/SDVL-traj-arrays.npz b/4AA-large/train/SDVL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9d1afc0107bc7afa5fcf7a88337decd930146e13 --- /dev/null +++ b/4AA-large/train/SDVL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:91160552771672ec5427c2be1f47e2c0abe9e599b8479c600e19b83f6cd6c4a3 +size 102408972 diff --git a/4AA-large/train/SDVL-traj-state0.pdb b/4AA-large/train/SDVL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2bf3e750d5d8e0f3ac5c70412bb9bfe3effae6b9 --- /dev/null +++ b/4AA-large/train/SDVL-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.644 1.450 -0.989 1.00 0.00 H +ATOM 3 H3 SER A 1 2.493 1.309 0.835 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 33 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 34 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 35 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 36 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 39 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 50 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 51 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 52 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 53 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 54 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 55 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 56 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 58 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 59 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT LEU A 4 15.666 9.062 0.052 1.00 0.00 O +TER 62 LEU A 4 +END diff --git a/4AA-large/train/SDVS-traj-arrays.npz b/4AA-large/train/SDVS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ed699d4120b9c43406c307a00129f3d4d4d6f728 --- /dev/null +++ b/4AA-large/train/SDVS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7b9660ecc95abff1a8402f5abe1191ebb334a9f79d95c671600ebf34b6fb6fa3 +size 89089455 diff --git a/4AA-large/train/SDVS-traj-state0.pdb b/4AA-large/train/SDVS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4ac13b2b2f350690c68cbe2d932b2287d547d9c3 --- /dev/null +++ b/4AA-large/train/SDVS-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 5.008 0.867 6.913 1.00 0.00 H +ATOM 3 H3 SER A 1 -0.153 1.660 -6.243 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 33 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 34 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 35 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 36 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 39 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 50 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 51 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 52 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 53 OXT SER A 4 15.666 9.048 0.045 1.00 0.00 O +TER 54 SER A 4 +END diff --git a/4AA-large/train/SEFV-traj-arrays.npz b/4AA-large/train/SEFV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..94a1864aca398238b375af6d87d1982f2a2c9ceb --- /dev/null +++ b/4AA-large/train/SEFV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b56b997d696f7e71cef508af33334db4fcd9474b199274ebfcba6b47ed9c5c79 +size 109045482 diff --git a/4AA-large/train/SEFV-traj-state0.pdb b/4AA-large/train/SEFV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..05cad775f338c81ccd87a9fdf6e0a4ae19455609 --- /dev/null +++ b/4AA-large/train/SEFV-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.312 0.839 1.00 0.00 H +ATOM 3 H3 SER A 1 2.642 1.449 -0.987 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 37 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 38 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 39 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 40 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 41 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 42 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 43 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 44 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 45 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 46 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 47 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 56 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 57 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 58 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 59 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 62 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT VAL A 4 15.668 9.053 0.025 1.00 0.00 O +TER 66 VAL A 4 +END diff --git a/4AA-large/train/SESV-traj-arrays.npz b/4AA-large/train/SESV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0cb1b76ccf5c0ecfe93d9837de5df15551dc2040 --- /dev/null +++ b/4AA-large/train/SESV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:39b98cd0c6daa27694701263196f1c45cea55179f2a568161f14a17556349051 +size 94122790 diff --git a/4AA-large/train/SESV-traj-state0.pdb b/4AA-large/train/SESV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..118cdf0019ac27741af22dc6113b19133134c0f5 --- /dev/null +++ b/4AA-large/train/SESV-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.644 1.449 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.310 0.837 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 37 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 38 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 47 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 48 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 49 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 50 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 52 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 53 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT VAL A 4 15.666 9.050 0.059 1.00 0.00 O +TER 57 VAL A 4 +END diff --git a/4AA-large/train/SETG-traj-arrays.npz b/4AA-large/train/SETG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..672b78749b2343fd346c0c4fcee2d26f0b4bd2e4 --- /dev/null +++ b/4AA-large/train/SETG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ae8c3dc68ca694ba1e3fe2ad2d72d359dd5bd2dea85f649173825eb76794aa3d +size 84129835 diff --git a/4AA-large/train/SETG-traj-state0.pdb b/4AA-large/train/SETG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..013f857dba5943dc60794778d8f963d5bbeb5450 --- /dev/null +++ b/4AA-large/train/SETG-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.499 1.304 0.841 1.00 0.00 H +ATOM 3 H3 SER A 1 2.636 1.448 -0.983 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 35 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 36 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 37 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 38 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 39 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 40 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 41 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 48 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 49 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 50 OXT GLY A 4 15.647 9.040 -0.001 1.00 0.00 O +TER 51 GLY A 4 +END diff --git a/4AA-large/train/SEVF-traj-arrays.npz b/4AA-large/train/SEVF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dfe6e97db8d31ac50b54ac87ce1a725bbfe71abb --- /dev/null +++ b/4AA-large/train/SEVF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ef0c97dfbddc3f722e2ee79e053dc14cd63c05ee32318fe4ed4137138f45288c +size 109090587 diff --git a/4AA-large/train/SEVF-traj-state0.pdb b/4AA-large/train/SEVF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dde10c9e817e3b5e9e47768cc234304541dd0d90 --- /dev/null +++ b/4AA-large/train/SEVF-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.498 1.309 0.840 1.00 0.00 H +ATOM 3 H3 SER A 1 2.640 1.447 -0.986 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 36 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 37 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 38 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 39 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 42 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 53 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 54 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 55 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 56 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 57 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 58 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 59 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 60 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 61 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 62 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 63 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT PHE A 4 15.661 9.063 0.074 1.00 0.00 O +TER 66 PHE A 4 +END diff --git a/4AA-large/train/SEVT-traj-arrays.npz b/4AA-large/train/SEVT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b8435a3c75d7b2c5553402eda820bc16fb895ee5 --- /dev/null +++ b/4AA-large/train/SEVT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b2d5d4899891061ce70f2da6eec2472146d24e0522e862f14070c20ebe75cfaa +size 99113225 diff --git a/4AA-large/train/SEVT-traj-state0.pdb b/4AA-large/train/SEVT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..de692196f00492ba45322c83b3a798298ebc244a --- /dev/null +++ b/4AA-large/train/SEVT-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.312 0.840 1.00 0.00 H +ATOM 3 H3 SER A 1 2.641 1.450 -0.986 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 36 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 37 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 38 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 39 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 42 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 51 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 52 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 53 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 54 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 55 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 56 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 57 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT THR A 4 15.667 9.041 0.032 1.00 0.00 O +TER 60 THR A 4 +END diff --git a/4AA-large/train/SEYS-traj-arrays.npz b/4AA-large/train/SEYS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eaed8ba09b8453592426241dc58265c680b0dcbf --- /dev/null +++ b/4AA-large/train/SEYS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:659ccb333a78c571a6beefaea476f140e1ac0b4d8931172f1646f9b8751e7f15 +size 102362123 diff --git a/4AA-large/train/SEYS-traj-state0.pdb b/4AA-large/train/SEYS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..964d4663fb243c2b3f6bef109ec613b6bf0d7b45 --- /dev/null +++ b/4AA-large/train/SEYS-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.497 1.309 0.841 1.00 0.00 H +ATOM 3 H3 SER A 1 2.637 1.447 -0.984 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 37 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 38 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 39 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 40 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 41 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 42 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 43 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 44 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 45 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 46 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 47 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 48 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 58 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 59 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT SER A 4 15.667 9.047 0.007 1.00 0.00 O +TER 62 SER A 4 +END diff --git a/4AA-large/train/SFGF-traj-arrays.npz b/4AA-large/train/SFGF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..de591924e4a275499576e757d026485cba377fad --- /dev/null +++ b/4AA-large/train/SFGF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4cc3d591af1bf9976e714deb6808514c64dbc2afd0b4445ba6eea8c10e5e6b42 +size 102481227 diff --git a/4AA-large/train/SFGF-traj-state0.pdb b/4AA-large/train/SFGF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..277d6d169431ba4c8f7fa4a263bf06436527c678 --- /dev/null +++ b/4AA-large/train/SFGF-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.642 1.449 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.497 1.307 0.840 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 23 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 24 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 25 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 26 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 27 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 28 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 29 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 30 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 31 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 32 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 39 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 40 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 41 N PHE A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 42 H PHE A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 43 CA PHE A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 44 HA PHE A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 45 CB PHE A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 46 HB2 PHE A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 47 HB3 PHE A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 48 CG PHE A 4 15.889 6.844 -1.321 1.00 0.00 C +ATOM 49 CD1 PHE A 4 16.497 6.208 -2.410 1.00 0.00 C +ATOM 50 HD1 PHE A 4 15.884 5.763 -3.193 1.00 0.00 H +ATOM 51 CE1 PHE A 4 17.893 6.144 -2.492 1.00 0.00 C +ATOM 52 HE1 PHE A 4 18.367 5.648 -3.340 1.00 0.00 H +ATOM 53 CZ PHE A 4 18.681 6.715 -1.486 1.00 0.00 C +ATOM 54 HZ PHE A 4 19.768 6.665 -1.550 1.00 0.00 H +ATOM 55 CE2 PHE A 4 18.073 7.351 -0.397 1.00 0.00 C +ATOM 56 HE2 PHE A 4 18.686 7.796 0.386 1.00 0.00 H +ATOM 57 CD2 PHE A 4 16.677 7.416 -0.315 1.00 0.00 C +ATOM 58 HD2 PHE A 4 16.203 7.911 0.533 1.00 0.00 H +ATOM 59 C PHE A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 60 O PHE A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 61 OXT PHE A 4 15.689 8.993 0.081 1.00 0.00 O +TER 62 PHE A 4 +END diff --git a/4AA-large/train/SFVE-traj-arrays.npz b/4AA-large/train/SFVE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ac14f40fc504a605c7cf52bbf8b7dd62434c4dd5 --- /dev/null +++ b/4AA-large/train/SFVE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a5bf8ab95d7ada6903a73245c2fe00bf9021c5f6fa90e9b593a3e82f19e87dd5 +size 109122264 diff --git a/4AA-large/train/SFVE-traj-state0.pdb b/4AA-large/train/SFVE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..099a638020c7ab39438b13d477ef7008272d2c9d --- /dev/null +++ b/4AA-large/train/SFVE-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.636 1.445 -0.983 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.314 0.839 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 23 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 24 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 25 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 26 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 27 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 28 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 29 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 30 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 31 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 32 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 41 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 42 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 43 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 44 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 47 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 60 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 61 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 62 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 63 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT GLU A 4 15.666 9.053 0.061 1.00 0.00 O +TER 66 GLU A 4 +END diff --git a/4AA-large/train/SFWA-traj-arrays.npz b/4AA-large/train/SFWA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7151bcfea577d552d23f853f9a657be93cde019c --- /dev/null +++ b/4AA-large/train/SFWA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d2fe549fab9b687773f6b9d0d5d5c9cff3a80b1ef68ccffcaad78cc32703022c +size 114020997 diff --git a/4AA-large/train/SFWA-traj-state0.pdb b/4AA-large/train/SFWA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d2dac25140a663f7018b5199ed766ec027c2726 --- /dev/null +++ b/4AA-large/train/SFWA-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.639 1.448 -0.986 1.00 0.00 H +ATOM 3 H3 SER A 1 2.496 1.310 0.840 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 23 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 24 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 25 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 26 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 27 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 28 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 29 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 30 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 31 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 32 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 42 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 43 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 44 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 45 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 46 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 47 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 48 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 49 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 50 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 51 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 52 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 53 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 54 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 55 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 56 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 65 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ALA A 4 15.668 9.032 0.021 1.00 0.00 O +TER 69 ALA A 4 +END diff --git a/4AA-large/train/SGEL-traj-arrays.npz b/4AA-large/train/SGEL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e0d38231f35d9833a58d1cac42ef76388264b1df --- /dev/null +++ b/4AA-large/train/SGEL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e6465d58dce796b38406814b39846acda69513f4aaba8a71ae87e6bbaf41927e +size 92309121 diff --git a/4AA-large/train/SGEL-traj-state0.pdb b/4AA-large/train/SGEL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6bad5be0b4d59521ff689bc2774638cf2f9577fd --- /dev/null +++ b/4AA-large/train/SGEL-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.649 1.451 -0.992 1.00 0.00 H +ATOM 3 H3 SER A 1 2.492 1.308 0.834 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N GLU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H GLU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA GLU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA GLU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB GLU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB2 GLU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 27 HB3 GLU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 28 CG GLU A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 29 HG2 GLU A 3 11.479 8.736 1.186 1.00 0.00 H +ATOM 30 HG3 GLU A 3 10.090 9.404 0.296 1.00 0.00 H +ATOM 31 CD GLU A 3 9.994 9.673 2.429 1.00 0.00 C +ATOM 32 OE1 GLU A 3 10.716 9.556 3.454 1.00 0.00 O +ATOM 33 OE2 GLU A 3 8.967 10.397 2.334 1.00 0.00 O +ATOM 34 C GLU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 35 O GLU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 36 N LEU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 37 H LEU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 38 CA LEU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 39 HA LEU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 40 CB LEU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 41 HB2 LEU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 42 HB3 LEU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 43 CG LEU A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 44 HG LEU A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 45 CD1 LEU A 4 16.362 6.382 0.063 1.00 0.00 C +ATOM 46 HD11 LEU A 4 16.026 5.345 0.055 1.00 0.00 H +ATOM 47 HD12 LEU A 4 17.451 6.411 0.090 1.00 0.00 H +ATOM 48 HD13 LEU A 4 15.963 6.886 0.944 1.00 0.00 H +ATOM 49 CD2 LEU A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 50 HD21 LEU A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 51 HD22 LEU A 4 17.512 6.412 -2.400 1.00 0.00 H +ATOM 52 HD23 LEU A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 53 C LEU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 54 O LEU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 55 OXT LEU A 4 15.602 9.160 0.043 1.00 0.00 O +TER 56 LEU A 4 +END diff --git a/4AA-large/train/SGEQ-traj-arrays.npz b/4AA-large/train/SGEQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0de6796c2c89660e5113afe31b3275ee06eb2d3c --- /dev/null +++ b/4AA-large/train/SGEQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8f1d1b6f6e15935403a51a560a0a98b5ed87007dda99b85f353ea8cba8d556e0 +size 88995270 diff --git a/4AA-large/train/SGEQ-traj-state0.pdb b/4AA-large/train/SGEQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5b6366e51384c207331c538fcda65cf3363f5419 --- /dev/null +++ b/4AA-large/train/SGEQ-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.648 1.447 -0.991 1.00 0.00 H +ATOM 3 H3 SER A 1 2.493 1.312 0.837 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N GLU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H GLU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA GLU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA GLU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB GLU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB2 GLU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 27 HB3 GLU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 28 CG GLU A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 29 HG2 GLU A 3 11.479 8.736 1.186 1.00 0.00 H +ATOM 30 HG3 GLU A 3 10.090 9.404 0.296 1.00 0.00 H +ATOM 31 CD GLU A 3 9.994 9.673 2.429 1.00 0.00 C +ATOM 32 OE1 GLU A 3 10.716 9.556 3.454 1.00 0.00 O +ATOM 33 OE2 GLU A 3 8.967 10.397 2.334 1.00 0.00 O +ATOM 34 C GLU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 35 O GLU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 36 N GLN A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 37 H GLN A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 38 CA GLN A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 39 HA GLN A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 40 CB GLN A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 41 HB2 GLN A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 42 HB3 GLN A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 43 CG GLN A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 44 HG2 GLN A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 45 HG3 GLN A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 46 CD GLN A 4 16.462 6.394 -2.410 1.00 0.00 C +ATOM 47 OE1 GLN A 4 15.732 5.892 -3.263 1.00 0.00 O +ATOM 48 NE2 GLN A 4 17.794 6.365 -2.488 1.00 0.00 N +ATOM 49 HE21 GLN A 4 18.241 5.916 -3.275 1.00 0.00 H +ATOM 50 HE22 GLN A 4 18.349 6.792 -1.760 1.00 0.00 H +ATOM 51 C GLN A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 52 O GLN A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 53 OXT GLN A 4 15.601 9.150 0.052 1.00 0.00 O +TER 54 GLN A 4 +END diff --git a/4AA-large/train/SGGC-traj-arrays.npz b/4AA-large/train/SGGC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..35b739d6bd05abfd7a2f27edc56e5e4425fcff00 --- /dev/null +++ b/4AA-large/train/SGGC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6a12eeb32dfdbeef901159d8c09cafe21454fc968f75167e65178571d7b184bc +size 65762627 diff --git a/4AA-large/train/SGGC-traj-state0.pdb b/4AA-large/train/SGGC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..99699dcfbc8ea033b38bf2d3291e4b0864461f45 --- /dev/null +++ b/4AA-large/train/SGGC-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.648 1.447 -0.991 1.00 0.00 H +ATOM 3 H3 SER A 1 2.493 1.311 0.837 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 26 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 27 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 28 N CYS A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 29 H CYS A 4 11.871 8.599 0.000 1.00 0.00 H +ATOM 30 CA CYS A 4 13.796 7.708 0.000 1.00 0.00 C +ATOM 31 HA CYS A 4 14.160 7.194 0.890 1.00 0.00 H +ATOM 32 CB CYS A 4 14.345 6.996 -1.232 1.00 0.00 C +ATOM 33 HB2 CYS A 4 13.997 5.964 -1.241 1.00 0.00 H +ATOM 34 HB3 CYS A 4 13.997 7.505 -2.131 1.00 0.00 H +ATOM 35 SG CYS A 4 16.148 6.919 -1.366 1.00 0.00 S +ATOM 36 HG CYS A 4 16.174 6.254 -2.518 1.00 0.00 H +ATOM 37 C CYS A 4 14.344 9.128 0.000 1.00 0.00 C +ATOM 38 O CYS A 4 13.581 10.091 0.000 1.00 0.00 O +ATOM 39 OXT CYS A 4 15.630 9.072 0.049 1.00 0.00 O +TER 40 CYS A 4 +END diff --git a/4AA-large/train/SGKK-traj-arrays.npz b/4AA-large/train/SGKK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..af94b94c8d76ea90a8d43aa0e99f985ab1449627 --- /dev/null +++ b/4AA-large/train/SGKK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:74c40a98e6fa0950516da3d83725d3ae6566ec0f734787281f82fc0d01c112d1 +size 108989536 diff --git a/4AA-large/train/SGKK-traj-state0.pdb b/4AA-large/train/SGKK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cefeea6f57f7face43fcb9f9191182a9c313dbb9 --- /dev/null +++ b/4AA-large/train/SGKK-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.649 1.440 -0.991 1.00 0.00 H +ATOM 3 H3 SER A 1 2.495 1.314 0.839 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N LYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H LYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA LYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA LYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB LYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB2 LYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 27 HB3 LYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 28 CG LYS A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 29 HG2 LYS A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 30 HG3 LYS A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 31 CD LYS A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 32 HD2 LYS A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 33 HD3 LYS A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 34 CE LYS A 3 10.681 11.050 2.389 1.00 0.00 C +ATOM 35 HE2 LYS A 3 11.763 10.916 2.380 1.00 0.00 H +ATOM 36 HE3 LYS A 3 10.374 11.585 1.491 1.00 0.00 H +ATOM 37 NZ LYS A 3 10.293 11.824 3.577 1.00 0.00 N +ATOM 38 HZ1 LYS A 3 10.578 11.328 4.410 1.00 0.00 H +ATOM 39 HZ2 LYS A 3 10.744 12.727 3.552 1.00 0.00 H +ATOM 40 HZ3 LYS A 3 9.291 11.948 3.585 1.00 0.00 H +ATOM 41 C LYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 42 O LYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 43 N LYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 44 H LYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 45 CA LYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 46 HA LYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 47 CB LYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 48 HB2 LYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 49 HB3 LYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 50 CG LYS A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 51 HG2 LYS A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 52 HG3 LYS A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 53 CD LYS A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 54 HD2 LYS A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 55 HD3 LYS A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 56 CE LYS A 4 17.947 6.424 -2.389 1.00 0.00 C +ATOM 57 HE2 LYS A 4 18.283 7.461 -2.380 1.00 0.00 H +ATOM 58 HE3 LYS A 4 18.302 5.920 -1.491 1.00 0.00 H +ATOM 59 NZ LYS A 4 18.484 5.745 -3.577 1.00 0.00 N +ATOM 60 HZ1 LYS A 4 18.156 6.212 -4.410 1.00 0.00 H +ATOM 61 HZ2 LYS A 4 19.494 5.771 -3.552 1.00 0.00 H +ATOM 62 HZ3 LYS A 4 18.173 4.784 -3.585 1.00 0.00 H +ATOM 63 C LYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 64 O LYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 65 OXT LYS A 4 15.601 9.149 0.042 1.00 0.00 O +TER 66 LYS A 4 +END diff --git a/4AA-large/train/SGLI-traj-arrays.npz b/4AA-large/train/SGLI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..be0e13b7cb53edfa184da2759df535dc9288012b --- /dev/null +++ b/4AA-large/train/SGLI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0f08e4229d60593f6dfbb843e01146f8a9799b0bcc0499560ea4fbe4cad47ae0 +size 99008247 diff --git a/4AA-large/train/SGLI-traj-state0.pdb b/4AA-large/train/SGLI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f58b36375985b598ea43529c077e0dfab660a65e --- /dev/null +++ b/4AA-large/train/SGLI-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.493 1.309 0.835 1.00 0.00 H +ATOM 3 H3 SER A 1 2.649 1.447 -0.992 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N LEU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H LEU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA LEU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA LEU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB LEU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB2 LEU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 27 HB3 LEU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 28 CG LEU A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 29 HG LEU A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 30 CD1 LEU A 3 9.974 9.630 -0.063 1.00 0.00 C +ATOM 31 HD11 LEU A 3 8.892 9.764 -0.055 1.00 0.00 H +ATOM 32 HD12 LEU A 3 10.460 10.606 -0.090 1.00 0.00 H +ATOM 33 HD13 LEU A 3 10.262 9.057 -0.944 1.00 0.00 H +ATOM 34 CD2 LEU A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 35 HD21 LEU A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 36 HD22 LEU A 3 10.487 10.661 2.400 1.00 0.00 H +ATOM 37 HD23 LEU A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 38 C LEU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 39 O LEU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 40 N ILE A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 41 H ILE A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 42 CA ILE A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 43 HA ILE A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 44 CB ILE A 4 14.301 7.040 -1.245 1.00 0.00 C +ATOM 45 HB ILE A 4 13.950 6.008 -1.246 1.00 0.00 H +ATOM 46 CG2 ILE A 4 13.784 7.753 -2.490 1.00 0.00 C +ATOM 47 HG21 ILE A 4 14.134 8.785 -2.491 1.00 0.00 H +ATOM 48 HG22 ILE A 4 14.153 7.244 -3.381 1.00 0.00 H +ATOM 49 HG23 ILE A 4 12.694 7.740 -2.491 1.00 0.00 H +ATOM 50 CG1 ILE A 4 15.826 7.059 -1.245 1.00 0.00 C +ATOM 51 HG12 ILE A 4 16.177 8.090 -1.245 1.00 0.00 H +ATOM 52 HG13 ILE A 4 16.196 6.549 -0.355 1.00 0.00 H +ATOM 53 CD1 ILE A 4 16.343 6.346 -2.490 1.00 0.00 C +ATOM 54 HD11 ILE A 4 15.973 6.855 -3.381 1.00 0.00 H +ATOM 55 HD12 ILE A 4 17.433 6.359 -2.491 1.00 0.00 H +ATOM 56 HD13 ILE A 4 15.992 5.314 -2.491 1.00 0.00 H +ATOM 57 C ILE A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 58 O ILE A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 59 OXT ILE A 4 15.602 9.153 0.061 1.00 0.00 O +TER 60 ILE A 4 +END diff --git a/4AA-large/train/SGLR-traj-arrays.npz b/4AA-large/train/SGLR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ddae96f3bf1d0b7c79613b260c1f166e628f7134 --- /dev/null +++ b/4AA-large/train/SGLR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5dcee5d715f5ea04bcf6bb69fb2ae141f85f1e2fc5ff9d36addb96084c4f5a71 +size 107374247 diff --git a/4AA-large/train/SGLR-traj-state0.pdb b/4AA-large/train/SGLR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cb3f8f9de1259552d0f1ab6eda9a2e95a7bb56bf --- /dev/null +++ b/4AA-large/train/SGLR-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.649 1.447 -0.992 1.00 0.00 H +ATOM 3 H3 SER A 1 2.491 1.312 0.835 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N LEU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H LEU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA LEU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA LEU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB LEU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB2 LEU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 27 HB3 LEU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 28 CG LEU A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 29 HG LEU A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 30 CD1 LEU A 3 9.974 9.630 -0.063 1.00 0.00 C +ATOM 31 HD11 LEU A 3 8.892 9.764 -0.055 1.00 0.00 H +ATOM 32 HD12 LEU A 3 10.460 10.606 -0.090 1.00 0.00 H +ATOM 33 HD13 LEU A 3 10.262 9.057 -0.944 1.00 0.00 H +ATOM 34 CD2 LEU A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 35 HD21 LEU A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 36 HD22 LEU A 3 10.487 10.661 2.400 1.00 0.00 H +ATOM 37 HD23 LEU A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 38 C LEU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 39 O LEU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 40 N ARG A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 41 H ARG A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 42 CA ARG A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 43 HA ARG A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 44 CB ARG A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 45 HB2 ARG A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 46 HB3 ARG A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 47 CG ARG A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 48 HG2 ARG A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 49 HG3 ARG A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 50 CD ARG A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 51 HD2 ARG A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 52 HD3 ARG A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 53 NE ARG A 4 17.903 6.403 -2.425 1.00 0.00 N +ATOM 54 HE ARG A 4 18.378 6.853 -1.655 1.00 0.00 H +ATOM 55 CZ ARG A 4 18.636 5.855 -3.389 1.00 0.00 C +ATOM 56 NH1 ARG A 4 18.083 5.245 -4.434 1.00 0.00 N +ATOM 57 HH11 ARG A 4 17.078 5.189 -4.509 1.00 0.00 H +ATOM 58 HH12 ARG A 4 18.672 4.840 -5.148 1.00 0.00 H +ATOM 59 NH2 ARG A 4 19.960 5.930 -3.287 1.00 0.00 N +ATOM 60 HH21 ARG A 4 20.376 6.394 -2.492 1.00 0.00 H +ATOM 61 HH22 ARG A 4 20.543 5.523 -4.004 1.00 0.00 H +ATOM 62 C ARG A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 63 O ARG A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 64 OXT ARG A 4 15.601 9.152 0.055 1.00 0.00 O +TER 65 ARG A 4 +END diff --git a/4AA-large/train/SGSK-traj-arrays.npz b/4AA-large/train/SGSK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9e0ab0860f7ff2387feec94547dcca7e080ab4a4 --- /dev/null +++ b/4AA-large/train/SGSK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:accc05faec19d975a6ec1ab4e3734c11ebfb85708bd4cdd189f973e98f8011ab +size 90728478 diff --git a/4AA-large/train/SGSK-traj-state0.pdb b/4AA-large/train/SGSK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eff38f817be717e49c46f0995cf6d5696e2c1270 --- /dev/null +++ b/4AA-large/train/SGSK-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.490 1.311 0.834 1.00 0.00 H +ATOM 3 H3 SER A 1 2.650 1.450 -0.993 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N SER A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H SER A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA SER A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA SER A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB SER A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB2 SER A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 27 HB3 SER A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 28 OG SER A 3 10.361 8.797 1.197 1.00 0.00 O +ATOM 29 HG SER A 3 10.108 9.303 1.973 1.00 0.00 H +ATOM 30 C SER A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 31 O SER A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 32 N LYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 33 H LYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 34 CA LYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 35 HA LYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 36 CB LYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 37 HB2 LYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 38 HB3 LYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 39 CG LYS A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 40 HG2 LYS A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 41 HG3 LYS A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 42 CD LYS A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 43 HD2 LYS A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 44 HD3 LYS A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 45 CE LYS A 4 17.947 6.424 -2.389 1.00 0.00 C +ATOM 46 HE2 LYS A 4 18.283 7.461 -2.380 1.00 0.00 H +ATOM 47 HE3 LYS A 4 18.302 5.920 -1.491 1.00 0.00 H +ATOM 48 NZ LYS A 4 18.484 5.745 -3.577 1.00 0.00 N +ATOM 49 HZ1 LYS A 4 18.156 6.212 -4.410 1.00 0.00 H +ATOM 50 HZ2 LYS A 4 19.494 5.771 -3.552 1.00 0.00 H +ATOM 51 HZ3 LYS A 4 18.173 4.784 -3.585 1.00 0.00 H +ATOM 52 C LYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 53 O LYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 54 OXT LYS A 4 15.601 9.148 0.059 1.00 0.00 O +TER 55 LYS A 4 +END diff --git a/4AA-large/train/SGSL-traj-arrays.npz b/4AA-large/train/SGSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ae0282b264221155aed2dfe116d208e310cb12db --- /dev/null +++ b/4AA-large/train/SGSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:76bf314e5dd46354addc2c95530b8f5c27c52ac863668fdbac88f55c6a5d2fac +size 85705974 diff --git a/4AA-large/train/SGSL-traj-state0.pdb b/4AA-large/train/SGSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2f5196fc19d9f98e812f75ba9a7dd681f2396911 --- /dev/null +++ b/4AA-large/train/SGSL-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.640 1.459 -0.987 1.00 0.00 H +ATOM 3 H3 SER A 1 2.492 1.311 0.835 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N SER A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H SER A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA SER A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA SER A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB SER A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB2 SER A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 27 HB3 SER A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 28 OG SER A 3 10.361 8.797 1.197 1.00 0.00 O +ATOM 29 HG SER A 3 10.108 9.303 1.973 1.00 0.00 H +ATOM 30 C SER A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 31 O SER A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 32 N LEU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 33 H LEU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 34 CA LEU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 35 HA LEU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 36 CB LEU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 37 HB2 LEU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 38 HB3 LEU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 39 CG LEU A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 40 HG LEU A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 41 CD1 LEU A 4 16.362 6.382 0.063 1.00 0.00 C +ATOM 42 HD11 LEU A 4 16.026 5.345 0.055 1.00 0.00 H +ATOM 43 HD12 LEU A 4 17.451 6.411 0.090 1.00 0.00 H +ATOM 44 HD13 LEU A 4 15.963 6.886 0.944 1.00 0.00 H +ATOM 45 CD2 LEU A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 46 HD21 LEU A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 47 HD22 LEU A 4 17.512 6.412 -2.400 1.00 0.00 H +ATOM 48 HD23 LEU A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 49 C LEU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 50 O LEU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 51 OXT LEU A 4 15.601 9.159 0.053 1.00 0.00 O +TER 52 LEU A 4 +END diff --git a/4AA-large/train/SGVK-traj-arrays.npz b/4AA-large/train/SGVK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..06adbf83b86fbc615165c079f14b8f7d383385a5 --- /dev/null +++ b/4AA-large/train/SGVK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:edf84c3ef6bca8ab13d1ef4a301c5958b8bf8443b01ab40f5a15e014314600bf +size 99031548 diff --git a/4AA-large/train/SGVK-traj-state0.pdb b/4AA-large/train/SGVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..18cf425470949d3a792270b2c94aefa94babb129 --- /dev/null +++ b/4AA-large/train/SGVK-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.646 1.451 -0.991 1.00 0.00 H +ATOM 3 H3 SER A 1 2.492 1.305 0.834 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N VAL A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H VAL A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA VAL A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA VAL A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB VAL A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB VAL A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 27 CG1 VAL A 3 10.153 6.770 2.490 1.00 0.00 C +ATOM 28 HG11 VAL A 3 11.235 6.636 2.481 1.00 0.00 H +ATOM 29 HG12 VAL A 3 9.865 7.344 3.371 1.00 0.00 H +ATOM 30 HG13 VAL A 3 9.667 5.795 2.517 1.00 0.00 H +ATOM 31 CG2 VAL A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 32 HG21 VAL A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 33 HG22 VAL A 3 10.116 9.457 2.075 1.00 0.00 H +ATOM 34 HG23 VAL A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 35 C VAL A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 36 O VAL A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 37 N LYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 38 H LYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 39 CA LYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 40 HA LYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 41 CB LYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 42 HB2 LYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 43 HB3 LYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 44 CG LYS A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 45 HG2 LYS A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 46 HG3 LYS A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 47 CD LYS A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 48 HD2 LYS A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 49 HD3 LYS A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 50 CE LYS A 4 17.947 6.424 -2.389 1.00 0.00 C +ATOM 51 HE2 LYS A 4 18.283 7.461 -2.380 1.00 0.00 H +ATOM 52 HE3 LYS A 4 18.302 5.920 -1.491 1.00 0.00 H +ATOM 53 NZ LYS A 4 18.484 5.745 -3.577 1.00 0.00 N +ATOM 54 HZ1 LYS A 4 18.156 6.212 -4.410 1.00 0.00 H +ATOM 55 HZ2 LYS A 4 19.494 5.771 -3.552 1.00 0.00 H +ATOM 56 HZ3 LYS A 4 18.173 4.784 -3.585 1.00 0.00 H +ATOM 57 C LYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 58 O LYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 59 OXT LYS A 4 15.601 9.149 0.058 1.00 0.00 O +TER 60 LYS A 4 +END diff --git a/4AA-large/train/SHDP-traj-arrays.npz b/4AA-large/train/SHDP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ec8c1e400534ee2480446e483c443bec0d83ca3e --- /dev/null +++ b/4AA-large/train/SHDP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9ab4e099302d559c612a377dbf115c8be065158c9541ce3d80adc6790da715a3 +size 95707787 diff --git a/4AA-large/train/SHDP-traj-state0.pdb b/4AA-large/train/SHDP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7b565cf9f7c46de078ba30da5aed5efe2e1e8b08 --- /dev/null +++ b/4AA-large/train/SHDP-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.641 1.450 -0.987 1.00 0.00 H +ATOM 3 H3 SER A 1 2.496 1.308 0.838 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 23 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 24 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 25 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 26 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 27 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 28 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 29 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 39 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 40 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 41 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 45 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 46 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 47 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 48 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 49 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 50 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 51 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 52 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 53 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 54 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 55 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 56 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 57 OXT PRO A 4 15.666 7.081 1.227 1.00 0.00 O +TER 58 PRO A 4 +END diff --git a/4AA-large/train/SHKR-traj-arrays.npz b/4AA-large/train/SHKR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..013184a668bdc50052dc25f307ee7daeb8c47d7a --- /dev/null +++ b/4AA-large/train/SHKR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:957d4ea3ffc1c0166dac64ce3aab215ca7b86189520b4b6ee5eeb4fc472c4454 +size 129071092 diff --git a/4AA-large/train/SHKR-traj-state0.pdb b/4AA-large/train/SHKR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6377b49aac45b7e4339a87e8a43cbc950d4cb110 --- /dev/null +++ b/4AA-large/train/SHKR-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.504 1.314 0.848 1.00 0.00 H +ATOM 3 H3 SER A 1 2.630 1.451 -0.979 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 23 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 24 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 25 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 26 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 27 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 28 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 29 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 42 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 43 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 44 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 45 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 46 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 47 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 48 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 49 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 50 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 51 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 67 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 68 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 69 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 70 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 71 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 72 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 73 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 74 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 75 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT ARG A 4 15.666 9.052 0.044 1.00 0.00 O +TER 78 ARG A 4 +END diff --git a/4AA-large/train/SHSS-traj-arrays.npz b/4AA-large/train/SHSS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1073686c3583cf19b8e8a7f510c3b5f36e3ee22c --- /dev/null +++ b/4AA-large/train/SHSS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:76526cf0eed6cf965495c3ae9e0b6a7594db5c6a1398c63bc51d66247f64be1d +size 89115162 diff --git a/4AA-large/train/SHSS-traj-state0.pdb b/4AA-large/train/SHSS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..126954781f0a059fbad0d1da0bd921f9c99a922a --- /dev/null +++ b/4AA-large/train/SHSS-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.642 1.458 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.490 1.308 0.832 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 23 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 24 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 25 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 26 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 27 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 28 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 29 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 39 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 40 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 50 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 51 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 52 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 53 OXT SER A 4 15.666 9.048 0.047 1.00 0.00 O +TER 54 SER A 4 +END diff --git a/4AA-large/train/SIAR-traj-arrays.npz b/4AA-large/train/SIAR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..80b22720e83fdf9526d550a3db4c580be9a9d454 --- /dev/null +++ b/4AA-large/train/SIAR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:873659a83f4573561c8a45cbd2088c49c5a7a5810eac1445beef44aeaa23914d +size 112462505 diff --git a/4AA-large/train/SIAR-traj-state0.pdb b/4AA-large/train/SIAR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e4e0d0cf9ebd60c74197f69a85d3d31f22927e8 --- /dev/null +++ b/4AA-large/train/SIAR-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.628 1.451 -0.978 1.00 0.00 H +ATOM 3 H3 SER A 1 2.502 1.317 0.846 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 19 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 20 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 21 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 22 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 23 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 24 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 25 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 26 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 27 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 28 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 29 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 30 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 31 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 40 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 53 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 54 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 55 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 56 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 57 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 58 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 59 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 60 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 61 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 62 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 63 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 64 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 65 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ARG A 4 15.665 9.049 0.065 1.00 0.00 O +TER 68 ARG A 4 +END diff --git a/4AA-large/train/SIGE-traj-arrays.npz b/4AA-large/train/SIGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1a8876963300f08d5505d47cc13cac2b7f98cd6f --- /dev/null +++ b/4AA-large/train/SIGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:84f1ecbe032a1f4878a815b155e93ba513a17aa875771ea1b1c164fc21002e14 +size 92462387 diff --git a/4AA-large/train/SIGE-traj-state0.pdb b/4AA-large/train/SIGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..47d270d6e1fdf8210247187407d8f430d28286ea --- /dev/null +++ b/4AA-large/train/SIGE-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.497 1.312 0.840 1.00 0.00 H +ATOM 3 H3 SER A 1 2.637 1.446 -0.984 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 19 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 20 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 21 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 22 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 23 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 24 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 25 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 26 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 27 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 28 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 29 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 30 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 31 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 38 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 39 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 40 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 41 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 42 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 43 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 44 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 45 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 46 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 47 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 48 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 49 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 50 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 51 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 52 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 53 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 54 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 55 OXT GLU A 4 15.694 8.981 0.068 1.00 0.00 O +TER 56 GLU A 4 +END diff --git a/4AA-large/train/SIGL-traj-arrays.npz b/4AA-large/train/SIGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e7557034ea6c890cf9dc1ef2d95d233e47c72728 --- /dev/null +++ b/4AA-large/train/SIGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:04fa4df78fb72b43d1317f917ae6c8c33a5d06fc9f762a3e04086d3febe91ffc +size 99126192 diff --git a/4AA-large/train/SIGL-traj-state0.pdb b/4AA-large/train/SIGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2116040b75c3bcb582771f3ce47c364a9455a0d0 --- /dev/null +++ b/4AA-large/train/SIGL-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.303 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.637 1.447 -0.984 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 19 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 20 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 21 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 22 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 23 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 24 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 25 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 26 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 27 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 28 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 29 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 30 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 31 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 38 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 39 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 40 N LEU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 41 H LEU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 42 CA LEU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 43 HA LEU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 44 CB LEU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 45 HB2 LEU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 46 HB3 LEU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 47 CG LEU A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 48 HG LEU A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 49 CD1 LEU A 4 16.387 6.200 0.063 1.00 0.00 C +ATOM 50 HD11 LEU A 4 16.026 5.171 0.055 1.00 0.00 H +ATOM 51 HD12 LEU A 4 17.476 6.201 0.090 1.00 0.00 H +ATOM 52 HD13 LEU A 4 16.001 6.712 0.944 1.00 0.00 H +ATOM 53 CD2 LEU A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 54 HD21 LEU A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 55 HD22 LEU A 4 17.538 6.201 -2.400 1.00 0.00 H +ATOM 56 HD23 LEU A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 57 C LEU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 58 O LEU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 59 OXT LEU A 4 15.694 8.991 0.058 1.00 0.00 O +TER 60 LEU A 4 +END diff --git a/4AA-large/train/SIIH-traj-arrays.npz b/4AA-large/train/SIIH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..56cc0d5ef77b3620dd3e9114b809983fa37b2771 --- /dev/null +++ b/4AA-large/train/SIIH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c41c7f02326a07a68e5ef4f6ef40c0ab755c07d32f63ca383099a1d606bd1252 +size 115722843 diff --git a/4AA-large/train/SIIH-traj-state0.pdb b/4AA-large/train/SIIH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..faa47fc215070dd4d92ade8a021ba5dacbf291d6 --- /dev/null +++ b/4AA-large/train/SIIH-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.486 1.312 0.829 1.00 0.00 H +ATOM 3 H3 SER A 1 2.648 1.441 -0.991 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 19 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 20 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 21 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 22 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 23 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 24 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 25 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 26 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 27 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 28 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 29 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 30 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 31 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 38 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 39 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 40 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 41 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 42 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 43 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 44 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 45 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 46 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 47 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 48 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 49 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 50 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 60 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 61 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 62 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 63 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 64 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 65 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 66 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 67 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT HIS A 4 15.662 9.061 0.075 1.00 0.00 O +TER 70 HIS A 4 +END diff --git a/4AA-large/train/SIKT-traj-arrays.npz b/4AA-large/train/SIKT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cdc0c3e67567287c26cd766d670851cd320a0c9c --- /dev/null +++ b/4AA-large/train/SIKT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4c8dbb59ebcbca6fbd356a22310df7ca2440dda4c58109b212657e8ff084c1f2 +size 115692959 diff --git a/4AA-large/train/SIKT-traj-state0.pdb b/4AA-large/train/SIKT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..94fbc2f41ba29c062ac8759f3baea3279b5bfb65 --- /dev/null +++ b/4AA-large/train/SIKT-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.498 1.310 0.841 1.00 0.00 H +ATOM 3 H3 SER A 1 2.635 1.447 -0.982 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 19 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 20 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 21 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 22 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 23 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 24 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 25 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 26 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 27 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 28 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 29 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 30 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 31 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 47 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 48 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 49 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 50 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 51 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 52 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 53 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 61 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 62 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 63 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 64 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 65 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 66 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 67 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT THR A 4 15.667 9.041 0.017 1.00 0.00 O +TER 70 THR A 4 +END diff --git a/4AA-large/train/SKAF-traj-arrays.npz b/4AA-large/train/SKAF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..23d6e076a0b93fb65731377beedfb26199c9ab4a --- /dev/null +++ b/4AA-large/train/SKAF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a23b8ff19302c5bdf29ae965aec7b4257cc716e8fa0d9c26514567939a2498d4 +size 110786173 diff --git a/4AA-large/train/SKAF-traj-state0.pdb b/4AA-large/train/SKAF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8ff328fd34753ab246e2999357653144d31fce32 --- /dev/null +++ b/4AA-large/train/SKAF-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.641 1.447 -0.987 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.315 0.838 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 54 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 55 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 56 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 57 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 58 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 59 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 60 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 61 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 62 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 63 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 64 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT PHE A 4 15.661 9.061 0.080 1.00 0.00 O +TER 67 PHE A 4 +END diff --git a/4AA-large/train/SKAY-traj-arrays.npz b/4AA-large/train/SKAY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ddf78a7bbbacb71530f695f69f3435b6ea531bfd --- /dev/null +++ b/4AA-large/train/SKAY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6dbeb18788d537e74f70c56ad9c0e71091520ddc0fad0c1a254f9b24f1bd9a27 +size 112435784 diff --git a/4AA-large/train/SKAY-traj-state0.pdb b/4AA-large/train/SKAY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0221f955703ab693b3a388cf7786d4d28e3f973c --- /dev/null +++ b/4AA-large/train/SKAY-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.311 0.839 1.00 0.00 H +ATOM 3 H3 SER A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 54 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 55 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 56 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 57 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 58 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 59 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 60 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 61 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 62 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 63 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 64 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 65 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT TYR A 4 15.661 9.063 0.075 1.00 0.00 O +TER 68 TYR A 4 +END diff --git a/4AA-large/train/SKFC-traj-arrays.npz b/4AA-large/train/SKFC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..49b0987ba1843bf62731047f3113e58b23864608 --- /dev/null +++ b/4AA-large/train/SKFC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:85d1835ae232880b893996c7300b601251af96cee92a49814e3018395c3f7806 +size 112384118 diff --git a/4AA-large/train/SKFC-traj-state0.pdb b/4AA-large/train/SKFC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..97f395b1e7f5642a01ef02f458f5d53c1f97e55b --- /dev/null +++ b/4AA-large/train/SKFC-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.493 1.314 0.839 1.00 0.00 H +ATOM 3 H3 SER A 1 2.634 1.443 -0.981 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 44 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 45 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 46 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 47 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 48 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 49 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 50 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 51 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 52 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 53 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 54 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 64 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 65 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT CYS A 4 15.666 9.046 0.010 1.00 0.00 O +TER 68 CYS A 4 +END diff --git a/4AA-large/train/SKMN-traj-arrays.npz b/4AA-large/train/SKMN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b2d4b3249a8b156ca44d7690839c4f6b19d12355 --- /dev/null +++ b/4AA-large/train/SKMN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4a6316a65f55b338f22e3e10acba13d952e3c4415b376f8683f7f27ec62b2a01 +size 112404645 diff --git a/4AA-large/train/SKMN-traj-state0.pdb b/4AA-large/train/SKMN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ca44fe47f74b01e742c6499e1faf92e9cb1b6f6 --- /dev/null +++ b/4AA-large/train/SKMN-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.310 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.641 1.450 -0.987 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 47 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 48 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 49 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 50 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 51 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 61 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 62 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 63 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 64 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 65 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ASN A 4 15.664 9.065 0.051 1.00 0.00 O +TER 68 ASN A 4 +END diff --git a/4AA-large/train/SKYI-traj-arrays.npz b/4AA-large/train/SKYI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3f346d5e09d8eb826cc453fa85968b90884181b4 --- /dev/null +++ b/4AA-large/train/SKYI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b684730db4ab328df80069522e9fc531438bb57d43c97f94d7ef7f5dd691b920 +size 127341843 diff --git a/4AA-large/train/SKYI-traj-state0.pdb b/4AA-large/train/SKYI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2766ac9dec0d4375ac35bb64e7173f0a83f6f9b2 --- /dev/null +++ b/4AA-large/train/SKYI-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.498 1.313 0.841 1.00 0.00 H +ATOM 3 H3 SER A 1 2.633 1.449 -0.981 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 44 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 45 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 46 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 47 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 48 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 49 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 50 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 51 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 52 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 53 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 54 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 55 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 62 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 63 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 64 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 65 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 66 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 67 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 68 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 69 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 70 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 71 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 72 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 73 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 74 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT ILE A 4 15.668 9.052 0.027 1.00 0.00 O +TER 77 ILE A 4 +END diff --git a/4AA-large/train/SLGW-traj-arrays.npz b/4AA-large/train/SLGW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..41408980394267044f923ec3bcb259e902413fb0 --- /dev/null +++ b/4AA-large/train/SLGW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4de13fde68074d8bf5e6c54dc78d3102f45abbb33e5f37d57e622ac68135e843 +size 107387995 diff --git a/4AA-large/train/SLGW-traj-state0.pdb b/4AA-large/train/SLGW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e178403ca435b377288d9840f72f0c8a230cfa51 --- /dev/null +++ b/4AA-large/train/SLGW-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.619 1.448 -0.970 1.00 0.00 H +ATOM 3 H3 SER A 1 2.513 1.314 0.856 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 24 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 25 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 26 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 27 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 29 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 30 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 38 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 39 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 40 N TRP A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 41 H TRP A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 42 CA TRP A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 43 HA TRP A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 44 CB TRP A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 45 HB2 TRP A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 46 HB3 TRP A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 47 CG TRP A 4 15.889 6.844 -1.321 1.00 0.00 C +ATOM 48 CD1 TRP A 4 16.614 6.274 -2.293 1.00 0.00 C +ATOM 49 HD1 TRP A 4 16.115 5.794 -3.135 1.00 0.00 H +ATOM 50 NE1 TRP A 4 17.990 6.456 -1.950 1.00 0.00 N +ATOM 51 HE1 TRP A 4 18.778 6.132 -2.493 1.00 0.00 H +ATOM 52 CE2 TRP A 4 18.064 7.109 -0.817 1.00 0.00 C +ATOM 53 CZ2 TRP A 4 19.215 7.498 -0.120 1.00 0.00 C +ATOM 54 HZ2 TRP A 4 20.200 7.256 -0.517 1.00 0.00 H +ATOM 55 CH2 TRP A 4 19.003 8.186 1.069 1.00 0.00 C +ATOM 56 HH2 TRP A 4 19.853 8.520 1.664 1.00 0.00 H +ATOM 57 CZ3 TRP A 4 17.754 8.453 1.505 1.00 0.00 C +ATOM 58 HZ3 TRP A 4 17.607 8.995 2.440 1.00 0.00 H +ATOM 59 CE3 TRP A 4 16.609 8.052 0.786 1.00 0.00 C +ATOM 60 HE3 TRP A 4 15.616 8.285 1.168 1.00 0.00 H +ATOM 61 CD2 TRP A 4 16.822 7.358 -0.412 1.00 0.00 C +ATOM 62 C TRP A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 63 O TRP A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 64 OXT TRP A 4 15.684 8.994 0.042 1.00 0.00 O +TER 65 TRP A 4 +END diff --git a/4AA-large/train/SLLH-traj-arrays.npz b/4AA-large/train/SLLH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a1fcda8382717ea677e632b239027b1b5f01941c --- /dev/null +++ b/4AA-large/train/SLLH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a833eeee5d296ce1f4269c3e17a8c98720b79dd465d921dc322b96e6292586c3 +size 115716093 diff --git a/4AA-large/train/SLLH-traj-state0.pdb b/4AA-large/train/SLLH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..076d73b1f047e3a42c1bd2811759febe9fa31145 --- /dev/null +++ b/4AA-large/train/SLLH-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.491 1.314 0.835 1.00 0.00 H +ATOM 3 H3 SER A 1 2.635 1.453 -0.983 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 24 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 25 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 26 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 27 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 29 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 30 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 43 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 44 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 45 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 46 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 48 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 49 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 60 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 61 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 62 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 63 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 64 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 65 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 66 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 67 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT HIS A 4 15.662 9.064 0.075 1.00 0.00 O +TER 70 HIS A 4 +END diff --git a/4AA-large/train/SLLL-traj-arrays.npz b/4AA-large/train/SLLL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..97919cfe88e30b8933e3af3521a8b093fcbc5628 --- /dev/null +++ b/4AA-large/train/SLLL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a89f21f5c28063f8c2c34a139fa658af1105cee538ca939ece4866b3387d1236 +size 119033589 diff --git a/4AA-large/train/SLLL-traj-state0.pdb b/4AA-large/train/SLLL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d1317f300d0f20d8b9aae85b532440174371a930 --- /dev/null +++ b/4AA-large/train/SLLL-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.647 1.448 -0.990 1.00 0.00 H +ATOM 3 H3 SER A 1 2.499 1.304 0.840 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 24 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 25 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 26 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 27 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 29 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 30 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 43 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 44 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 45 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 46 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 48 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 49 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 62 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 63 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 64 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 65 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 68 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT LEU A 4 15.666 9.065 0.048 1.00 0.00 O +TER 72 LEU A 4 +END diff --git a/4AA-large/train/SLSA-traj-arrays.npz b/4AA-large/train/SLSA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f00b7bfe8c0448cedb03e25442bcdea516f57463 --- /dev/null +++ b/4AA-large/train/SLSA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3f74ad1edcc234d7b4d820dca8704eea848fc47a184cdaa8a01e3ffdc840dc6a +size 90770948 diff --git a/4AA-large/train/SLSA-traj-state0.pdb b/4AA-large/train/SLSA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0fa3cd9256e342527563ec93ea24ae886f7a3a4a --- /dev/null +++ b/4AA-large/train/SLSA-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.642 1.448 -0.987 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.311 0.838 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 24 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 25 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 26 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 27 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 29 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 30 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 41 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 42 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 51 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ALA A 4 15.666 9.033 0.017 1.00 0.00 O +TER 55 ALA A 4 +END diff --git a/4AA-large/train/SLVN-traj-arrays.npz b/4AA-large/train/SLVN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0e58ad52edcb608366c9d43ef7f2ae804ee22b21 --- /dev/null +++ b/4AA-large/train/SLVN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d3d8ec0e964afd642e86c783b40b621642e4d3efd3d71fe6a43710ba6d38ebef +size 105750175 diff --git a/4AA-large/train/SLVN-traj-state0.pdb b/4AA-large/train/SLVN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ea4f8a54b8b1ccd54517b11581245572235a6506 --- /dev/null +++ b/4AA-large/train/SLVN-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.492 1.313 0.835 1.00 0.00 H +ATOM 3 H3 SER A 1 2.643 1.444 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 24 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 25 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 26 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 27 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 29 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 30 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 40 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 41 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 42 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 43 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 46 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 57 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 58 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 59 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 60 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 61 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ASN A 4 15.664 9.065 0.065 1.00 0.00 O +TER 64 ASN A 4 +END diff --git a/4AA-large/train/SLYG-traj-arrays.npz b/4AA-large/train/SLYG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8e5ee8a1c716507d9425eff78f5d91e0b4eacaff --- /dev/null +++ b/4AA-large/train/SLYG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c665fb0cd11883bae8af9ef9f5127cc0f8402cbd69950763d9511ec1aa45d607 +size 102318580 diff --git a/4AA-large/train/SLYG-traj-state0.pdb b/4AA-large/train/SLYG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c16c498acabb8ab95ae3e55a27ba5b41df616917 --- /dev/null +++ b/4AA-large/train/SLYG-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-15 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.315 0.839 1.00 0.00 H +ATOM 3 H3 SER A 1 2.635 1.445 -0.982 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 24 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 25 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 26 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 27 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 29 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 30 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 42 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 43 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 44 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 45 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 46 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 47 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 48 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 49 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 50 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 51 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 52 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 59 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 60 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 61 OXT GLY A 4 15.647 9.040 -0.045 1.00 0.00 O +TER 62 GLY A 4 +END diff --git a/4AA-large/train/SMDR-traj-arrays.npz b/4AA-large/train/SMDR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c14e9371c0bc40fb2ab140a1eca64db7893ccfe0 --- /dev/null +++ b/4AA-large/train/SMDR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8a194b46c9283e3f218912f9e82e02bd562439c31614cfa693d1c6b42b7e0d3e +size 112440549 diff --git a/4AA-large/train/SMDR-traj-state0.pdb b/4AA-large/train/SMDR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8aa16d2aa78a8520fa2c01f9a4855dc92b86f740 --- /dev/null +++ b/4AA-large/train/SMDR-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.491 1.305 0.833 1.00 0.00 H +ATOM 3 H3 SER A 1 2.648 1.443 -0.991 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 25 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 26 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 27 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 28 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 29 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 39 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 40 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 41 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 53 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 54 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 55 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 56 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 57 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 58 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 59 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 60 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 61 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 62 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 63 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 64 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 65 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ARG A 4 15.666 9.055 0.047 1.00 0.00 O +TER 68 ARG A 4 +END diff --git a/4AA-large/train/SMEE-traj-arrays.npz b/4AA-large/train/SMEE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..140cb9ced07e98348ff71fc09cda032bf810eca0 --- /dev/null +++ b/4AA-large/train/SMEE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:af527e5e5adec14c05f398bb0b0c8a2aa8eca2b63264d93d58db9c0010b35a5a +size 102419477 diff --git a/4AA-large/train/SMEE-traj-state0.pdb b/4AA-large/train/SMEE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c1cc9ab44964ea635c7aabe102557bc70d929ffc --- /dev/null +++ b/4AA-large/train/SMEE-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.495 1.312 0.839 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 25 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 26 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 27 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 28 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 29 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 39 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 40 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 41 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 42 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 43 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 44 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 54 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 55 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 56 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 57 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 58 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 59 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT GLU A 4 15.666 9.053 0.053 1.00 0.00 O +TER 62 GLU A 4 +END diff --git a/4AA-large/train/SMER-traj-arrays.npz b/4AA-large/train/SMER-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a65ede3935c7a60dae4adea522fb81c591206136 --- /dev/null +++ b/4AA-large/train/SMER-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4f667298c18237b7e2e22f8d41688aea6852729ffb0d27adab2f78fbe04bbd2f +size 117413127 diff --git a/4AA-large/train/SMER-traj-state0.pdb b/4AA-large/train/SMER-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3a5c3cd2c98ec6b9173e3512332746ae4fd793f7 --- /dev/null +++ b/4AA-large/train/SMER-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.647 1.454 -0.991 1.00 0.00 H +ATOM 3 H3 SER A 1 2.486 1.311 0.829 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 25 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 26 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 27 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 28 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 29 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 39 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 40 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 41 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 42 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 43 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 44 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 56 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 57 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 58 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 59 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 60 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 61 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 62 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 63 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 64 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 65 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 66 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 67 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 68 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ARG A 4 15.666 9.052 0.051 1.00 0.00 O +TER 71 ARG A 4 +END diff --git a/4AA-large/train/SNAL-traj-arrays.npz b/4AA-large/train/SNAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..43227085027c93411ec0556a953057fc68fb1427 --- /dev/null +++ b/4AA-large/train/SNAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa06d027f48c170640e15b46e84feb89c202b6400f225ff05dac68a204fa30a1 +size 95787889 diff --git a/4AA-large/train/SNAL-traj-state0.pdb b/4AA-large/train/SNAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..338f9f1daf38b9f3a3d725739bfc793386d6f5d1 --- /dev/null +++ b/4AA-large/train/SNAL-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.502 1.301 0.842 1.00 0.00 H +ATOM 3 H3 SER A 1 2.639 1.448 -0.985 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 22 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 23 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 24 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 25 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 26 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 35 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 46 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 47 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 48 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 49 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 50 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 51 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 52 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 53 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 54 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 55 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT LEU A 4 15.666 9.060 0.058 1.00 0.00 O +TER 58 LEU A 4 +END diff --git a/4AA-large/train/SNFI-traj-arrays.npz b/4AA-large/train/SNFI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..22076a927275f5c8546bb10eaa815812fc774fa5 --- /dev/null +++ b/4AA-large/train/SNFI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3b331e527199b497b20e8ce3b54db0f8e916f231fcd71b1bc35ceabfb036c911 +size 112348312 diff --git a/4AA-large/train/SNFI-traj-state0.pdb b/4AA-large/train/SNFI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c374e19235e1528e3946b41096a5d7332e8f737e --- /dev/null +++ b/4AA-large/train/SNFI-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.497 1.318 0.842 1.00 0.00 H +ATOM 3 H3 SER A 1 2.645 1.442 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 22 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 23 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 24 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 25 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 26 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 36 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 37 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 38 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 39 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 40 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 41 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 42 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 43 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 44 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 45 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 46 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 53 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 54 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 55 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 56 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 57 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 58 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 59 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 60 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 61 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 62 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 63 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 64 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 65 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ILE A 4 15.668 9.054 0.032 1.00 0.00 O +TER 68 ILE A 4 +END diff --git a/4AA-large/train/SNGA-traj-arrays.npz b/4AA-large/train/SNGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7d1cd036c360f3f17bfef02a660c06f7451603ce --- /dev/null +++ b/4AA-large/train/SNGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cf43c5cf394c7c74bd7b1721ffed5a97d37c0f515175b6895ed8cc917cd0231c +size 75815284 diff --git a/4AA-large/train/SNGA-traj-state0.pdb b/4AA-large/train/SNGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8793e9c1117994643426ebd6ca58b1ea97e7a4c4 --- /dev/null +++ b/4AA-large/train/SNGA-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.314 0.839 1.00 0.00 H +ATOM 3 H3 SER A 1 2.645 1.443 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 22 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 23 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 24 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 25 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 26 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 33 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 34 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 35 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 36 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 37 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 38 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 39 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 40 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 41 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 42 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 43 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 44 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 45 OXT ALA A 4 15.694 8.963 0.022 1.00 0.00 O +TER 46 ALA A 4 +END diff --git a/4AA-large/train/SNKL-traj-arrays.npz b/4AA-large/train/SNKL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7e41a6b30b73ee11c006c5b1e941623680f8cf2f --- /dev/null +++ b/4AA-large/train/SNKL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1a9954817511dd78e382e79586fbafc31a6b73df80ae6be494397a8de211e4cc +size 115681788 diff --git a/4AA-large/train/SNKL-traj-state0.pdb b/4AA-large/train/SNKL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8fc299531706f74bd07359921deac5ccce18126f --- /dev/null +++ b/4AA-large/train/SNKL-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.319 0.840 1.00 0.00 H +ATOM 3 H3 SER A 1 2.644 1.442 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 22 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 23 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 24 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 25 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 26 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 39 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 40 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 41 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 42 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 43 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 44 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 45 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 46 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 47 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 48 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 60 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 61 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 62 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 63 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 66 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT LEU A 4 15.667 9.062 0.036 1.00 0.00 O +TER 70 LEU A 4 +END diff --git a/4AA-large/train/SNKR-traj-arrays.npz b/4AA-large/train/SNKR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..26db838b70a74daa7845fa11222b7a7445bf0dc5 --- /dev/null +++ b/4AA-large/train/SNKR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:42ab83014b0f5b0e790ae3e2a47ed4da92fe6dca0414be07f998173bb85996fa +size 124053273 diff --git a/4AA-large/train/SNKR-traj-state0.pdb b/4AA-large/train/SNKR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4372d881f56c436ff8893b85911b59380d291fb0 --- /dev/null +++ b/4AA-large/train/SNKR-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.643 1.449 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.311 0.837 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 22 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 23 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 24 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 25 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 26 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 39 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 40 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 41 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 42 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 43 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 44 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 45 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 46 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 47 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 48 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 64 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 65 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 66 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 67 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 68 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 69 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 70 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 71 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 72 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT ARG A 4 15.666 9.052 0.043 1.00 0.00 O +TER 75 ARG A 4 +END diff --git a/4AA-large/train/SNLI-traj-arrays.npz b/4AA-large/train/SNLI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..23a6e3fb81cb6a0dde736531985c98080c17c14d --- /dev/null +++ b/4AA-large/train/SNLI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0995c96991d621175a50ccee71eb228d128b6c8de5fd8927b2b0a79b2184b02b +size 110727837 diff --git a/4AA-large/train/SNLI-traj-state0.pdb b/4AA-large/train/SNLI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..96d498496881fc960914da548ee62c702c7e206b --- /dev/null +++ b/4AA-large/train/SNLI-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.493 1.311 0.836 1.00 0.00 H +ATOM 3 H3 SER A 1 2.640 1.452 -0.986 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 22 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 23 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 24 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 25 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 26 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 38 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 39 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 40 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 41 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 42 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 44 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 52 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 53 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 54 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 55 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 56 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 57 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 58 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 59 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 60 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 61 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 62 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 63 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 64 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT ILE A 4 15.666 9.056 0.061 1.00 0.00 O +TER 67 ILE A 4 +END diff --git a/4AA-large/train/SNNV-traj-arrays.npz b/4AA-large/train/SNNV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..100ac28bbedf03064c0f493b02991c67b5a8f845 --- /dev/null +++ b/4AA-large/train/SNNV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b0481c48b5f14b0b97d9904dfd3f6703609c1e17a1e0f8097832884bc7c91149 +size 97402006 diff --git a/4AA-large/train/SNNV-traj-state0.pdb b/4AA-large/train/SNNV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ff46fcd090c37db908bf34f47eebec00370c2951 --- /dev/null +++ b/4AA-large/train/SNNV-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.642 1.447 -0.987 1.00 0.00 H +ATOM 3 H3 SER A 1 2.495 1.310 0.838 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 22 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 23 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 24 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 25 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 26 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 36 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 37 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 38 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 39 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 40 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 49 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 50 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 51 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 52 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 55 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT VAL A 4 15.667 9.055 0.049 1.00 0.00 O +TER 59 VAL A 4 +END diff --git a/4AA-large/train/SNPG-traj-arrays.npz b/4AA-large/train/SNPG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..310bb066fd89a1da9be6836d43e03873dccfc779 --- /dev/null +++ b/4AA-large/train/SNPG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c7b010d90c3cf419886a3f5f624c56511cfb7fe77376d6108e12079d75f407ac +size 82501608 diff --git a/4AA-large/train/SNPG-traj-state0.pdb b/4AA-large/train/SNPG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..559de5b06f16a61808a09e7ac3f10e2396e5d8d1 --- /dev/null +++ b/4AA-large/train/SNPG-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.645 1.443 -0.989 1.00 0.00 H +ATOM 3 H3 SER A 1 2.499 1.316 0.844 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 22 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 23 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 24 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 25 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 26 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 30 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 31 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 32 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 33 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 34 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 35 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 36 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 37 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 38 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 39 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 40 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 41 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 42 N GLY A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 43 H GLY A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 44 CA GLY A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 45 HA2 GLY A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 46 HA3 GLY A 4 9.064 9.762 -2.574 1.00 0.00 H +ATOM 47 C GLY A 4 10.932 10.800 -2.445 1.00 0.00 C +ATOM 48 O GLY A 4 11.677 10.999 -1.488 1.00 0.00 O +ATOM 49 OXT GLY A 4 10.658 11.508 -3.483 1.00 0.00 O +TER 50 GLY A 4 +END diff --git a/4AA-large/train/SNPK-traj-arrays.npz b/4AA-large/train/SNPK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d66a28cd935b46691d214054521604b7cd56ed37 --- /dev/null +++ b/4AA-large/train/SNPK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cdbfb081bb51f6e834a6896ff205bef3c8bce805cdee2800cf8012c7e00fab71 +size 107486872 diff --git a/4AA-large/train/SNPK-traj-state0.pdb b/4AA-large/train/SNPK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7be6c4e0584e377f539d194a4574c52e83c995ee --- /dev/null +++ b/4AA-large/train/SNPK-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.312 0.838 1.00 0.00 H +ATOM 3 H3 SER A 1 2.644 1.447 -0.989 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 22 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 23 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 24 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 25 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 26 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 30 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 31 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 32 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 33 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 34 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 35 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 36 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 37 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 38 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 39 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 40 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 41 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 42 N LYS A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 43 H LYS A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 44 CA LYS A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 45 HA LYS A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 46 CB LYS A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 47 HB2 LYS A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 48 HB3 LYS A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 49 CG LYS A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 50 HG2 LYS A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 51 HG3 LYS A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 52 CD LYS A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 53 HD2 LYS A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 54 HD3 LYS A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 55 CE LYS A 4 6.702 12.036 -5.134 1.00 0.00 C +ATOM 56 HE2 LYS A 4 7.299 12.943 -5.041 1.00 0.00 H +ATOM 57 HE3 LYS A 4 6.992 11.502 -6.039 1.00 0.00 H +ATOM 58 NZ LYS A 4 5.278 12.394 -5.212 1.00 0.00 N +ATOM 59 HZ1 LYS A 4 5.009 12.889 -4.375 1.00 0.00 H +ATOM 60 HZ2 LYS A 4 5.122 12.984 -6.017 1.00 0.00 H +ATOM 61 HZ3 LYS A 4 4.724 11.553 -5.299 1.00 0.00 H +ATOM 62 C LYS A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 63 O LYS A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 64 OXT LYS A 4 10.709 11.499 -3.526 1.00 0.00 O +TER 65 LYS A 4 +END diff --git a/4AA-large/train/SNQY-traj-arrays.npz b/4AA-large/train/SNQY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4c7da0bde5b6cd6162e67c17d1cf2f911accbf10 --- /dev/null +++ b/4AA-large/train/SNQY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f1bdc645cecc073055e57f45d51b4152386a27e5f76455a0e9a6ff3c8ee4fa5a +size 110679194 diff --git a/4AA-large/train/SNQY-traj-state0.pdb b/4AA-large/train/SNQY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..92eae20c0cfe35b21734357321ec39be63223de0 --- /dev/null +++ b/4AA-large/train/SNQY-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.310 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.644 1.451 -0.989 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 22 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 23 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 24 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 25 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 26 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 39 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 40 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 41 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 42 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 43 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 53 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 54 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 55 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 56 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 57 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 58 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 59 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 60 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 61 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 62 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 63 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 64 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT TYR A 4 15.662 9.067 0.054 1.00 0.00 O +TER 67 TYR A 4 +END diff --git a/4AA-large/train/SPAC-traj-arrays.npz b/4AA-large/train/SPAC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..efe5987c5de3dc7ad0020619e17b303e7cc1a236 --- /dev/null +++ b/4AA-large/train/SPAC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:597d070adb963291cd5c0106cf68be08364edc64a6890a23d725d34a12caed48 +size 82484829 diff --git a/4AA-large/train/SPAC-traj-state0.pdb b/4AA-large/train/SPAC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e731ea3f93a21330d1e7f8a51338edf29fb9fe35 --- /dev/null +++ b/4AA-large/train/SPAC-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.490 1.305 0.832 1.00 0.00 H +ATOM 3 H3 SER A 1 2.648 1.445 -0.992 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 16 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 17 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 18 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 19 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 20 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 21 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 22 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 23 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 24 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 25 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 26 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 27 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 28 N ALA A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 29 H ALA A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 30 CA ALA A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 31 HA ALA A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 32 CB ALA A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 33 HB1 ALA A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 34 HB2 ALA A 3 10.329 0.627 3.491 1.00 0.00 H +ATOM 35 HB3 ALA A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 36 C ALA A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 37 O ALA A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 38 N CYS A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 39 H CYS A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 40 CA CYS A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 41 HA CYS A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 42 CB CYS A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 43 HB2 CYS A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 44 HB3 CYS A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 45 SG CYS A 4 16.096 3.919 3.561 1.00 0.00 S +ATOM 46 HG CYS A 4 16.058 5.249 3.555 1.00 0.00 H +ATOM 47 C CYS A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 48 O CYS A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 49 OXT CYS A 4 15.656 1.602 4.718 1.00 0.00 O +TER 50 CYS A 4 +END diff --git a/4AA-large/train/SPDF-traj-arrays.npz b/4AA-large/train/SPDF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..98f6a456d6f19419a42b16810eb28a1b285c88b7 --- /dev/null +++ b/4AA-large/train/SPDF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1588e37e1634af77cd27bed658725b87b506e9f0b033f601ffe7ad818b2965d4 +size 100766784 diff --git a/4AA-large/train/SPDF-traj-state0.pdb b/4AA-large/train/SPDF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aaffc1d28b4aba0addee1c9993e4f53cc28a90ff --- /dev/null +++ b/4AA-large/train/SPDF-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.303 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.648 1.441 -0.991 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 16 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 17 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 18 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 19 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 20 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 21 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 22 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 23 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 24 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 25 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 26 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 27 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 28 N ASP A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 29 H ASP A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 30 CA ASP A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 31 HA ASP A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 32 CB ASP A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 33 HB2 ASP A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 34 HB3 ASP A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 35 CG ASP A 3 10.528 0.453 3.839 1.00 0.00 C +ATOM 36 OD1 ASP A 3 9.891 0.455 4.926 1.00 0.00 O +ATOM 37 OD2 ASP A 3 11.689 -0.006 3.670 1.00 0.00 O +ATOM 38 C ASP A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 39 O ASP A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 40 N PHE A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 41 H PHE A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 42 CA PHE A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 43 HA PHE A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 44 CB PHE A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 45 HB2 PHE A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 46 HB3 PHE A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 47 CG PHE A 4 15.802 3.853 3.553 1.00 0.00 C +ATOM 48 CD1 PHE A 4 16.357 5.138 3.563 1.00 0.00 C +ATOM 49 HD1 PHE A 4 15.707 6.013 3.542 1.00 0.00 H +ATOM 50 CE1 PHE A 4 17.747 5.300 3.602 1.00 0.00 C +ATOM 51 HE1 PHE A 4 18.179 6.301 3.609 1.00 0.00 H +ATOM 52 CZ PHE A 4 18.582 4.177 3.630 1.00 0.00 C +ATOM 53 HZ PHE A 4 19.664 4.303 3.659 1.00 0.00 H +ATOM 54 CE2 PHE A 4 18.027 2.892 3.620 1.00 0.00 C +ATOM 55 HE2 PHE A 4 18.677 2.017 3.642 1.00 0.00 H +ATOM 56 CD2 PHE A 4 16.637 2.730 3.582 1.00 0.00 C +ATOM 57 HD2 PHE A 4 16.205 1.729 3.574 1.00 0.00 H +ATOM 58 C PHE A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 59 O PHE A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 60 OXT PHE A 4 15.653 1.578 4.735 1.00 0.00 O +TER 61 PHE A 4 +END diff --git a/4AA-large/train/SPLG-traj-arrays.npz b/4AA-large/train/SPLG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..72a5f23037f7c2bc4910883a137394df925f5eeb --- /dev/null +++ b/4AA-large/train/SPLG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8be8ec542261f4d61cdb48eb60c7cc74faa802aaa60a88400a6f53031084ea40 +size 90832682 diff --git a/4AA-large/train/SPLG-traj-state0.pdb b/4AA-large/train/SPLG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..659e9b118522dd94ba965cd9920549ef65898869 --- /dev/null +++ b/4AA-large/train/SPLG-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.644 1.451 -0.989 1.00 0.00 H +ATOM 3 H3 SER A 1 2.490 1.302 0.831 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 16 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 17 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 18 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 19 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 20 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 21 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 22 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 23 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 24 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 25 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 26 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 27 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 28 N LEU A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 29 H LEU A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 30 CA LEU A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 31 HA LEU A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 32 CB LEU A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 33 HB2 LEU A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 34 HB3 LEU A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 35 CG LEU A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 36 HG LEU A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 37 CD1 LEU A 3 10.037 1.151 5.103 1.00 0.00 C +ATOM 38 HD11 LEU A 3 8.959 1.019 5.197 1.00 0.00 H +ATOM 39 HD12 LEU A 3 10.533 0.718 5.972 1.00 0.00 H +ATOM 40 HD13 LEU A 3 10.269 2.215 5.045 1.00 0.00 H +ATOM 41 CD2 LEU A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 42 HD21 LEU A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 43 HD22 LEU A 3 10.698 -1.467 4.787 1.00 0.00 H +ATOM 44 HD23 LEU A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 45 C LEU A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 46 O LEU A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 47 N GLY A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 48 H GLY A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 49 CA GLY A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 50 HA2 GLY A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 51 HA3 GLY A 4 14.137 3.275 3.509 1.00 0.00 H +ATOM 52 C GLY A 4 14.351 1.549 4.759 1.00 0.00 C +ATOM 53 O GLY A 4 13.577 1.040 5.566 1.00 0.00 O +ATOM 54 OXT GLY A 4 15.633 1.647 4.748 1.00 0.00 O +TER 55 GLY A 4 +END diff --git a/4AA-large/train/SPNS-traj-arrays.npz b/4AA-large/train/SPNS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3eed532b073c806cf1843ae86aec49df841d6841 --- /dev/null +++ b/4AA-large/train/SPNS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:31f165994b7056b0e51ef3a1764a2f47df5544239b768e3551a0f642f111264e +size 89153105 diff --git a/4AA-large/train/SPNS-traj-state0.pdb b/4AA-large/train/SPNS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0bbfecb9ce9ec6147b23a444e649afac1fbebee1 --- /dev/null +++ b/4AA-large/train/SPNS-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.487 1.307 0.830 1.00 0.00 H +ATOM 3 H3 SER A 1 2.646 1.441 -0.990 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 16 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 17 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 18 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 19 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 20 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 21 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 22 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 23 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 24 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 25 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 26 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 27 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 28 N ASN A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 29 H ASN A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 30 CA ASN A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 31 HA ASN A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 32 CB ASN A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 33 HB2 ASN A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 34 HB3 ASN A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 35 CG ASN A 3 10.509 0.417 3.825 1.00 0.00 C +ATOM 36 OD1 ASN A 3 11.208 1.088 4.581 1.00 0.00 O +ATOM 37 ND2 ASN A 3 10.297 -0.889 4.002 1.00 0.00 N +ATOM 38 HD21 ASN A 3 10.722 -1.365 4.784 1.00 0.00 H +ATOM 39 HD22 ASN A 3 9.713 -1.395 3.351 1.00 0.00 H +ATOM 40 C ASN A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 41 O ASN A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 42 N SER A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 43 H SER A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 44 CA SER A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 45 HA SER A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 46 CB SER A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 47 HB2 SER A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 48 HB3 SER A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 49 OG SER A 4 15.732 3.706 3.552 1.00 0.00 O +ATOM 50 HG SER A 4 16.034 4.617 3.557 1.00 0.00 H +ATOM 51 C SER A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 52 O SER A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 53 OXT SER A 4 15.656 1.606 4.733 1.00 0.00 O +TER 54 SER A 4 +END diff --git a/4AA-large/train/SPSQ-traj-arrays.npz b/4AA-large/train/SPSQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b480554fae60451fd2eb3982aaa8dd505b7b5381 --- /dev/null +++ b/4AA-large/train/SPSQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:97dee0bcb1bfe5286384124ebb1ae0915afa812cab8996961a2244b13eca8279 +size 94097396 diff --git a/4AA-large/train/SPSQ-traj-state0.pdb b/4AA-large/train/SPSQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b86ec4d4ff2b7441a178d6561b8c70eeb0df3e58 --- /dev/null +++ b/4AA-large/train/SPSQ-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.491 1.298 0.831 1.00 0.00 H +ATOM 3 H3 SER A 1 2.648 1.442 -0.991 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 16 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 17 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 18 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 19 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 20 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 21 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 22 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 23 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 24 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 25 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 26 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 27 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 28 N SER A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 29 H SER A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 30 CA SER A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 31 HA SER A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 32 CB SER A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 33 HB2 SER A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 34 HB3 SER A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 35 OG SER A 3 10.484 0.492 3.762 1.00 0.00 O +ATOM 36 HG SER A 3 10.279 -0.445 3.813 1.00 0.00 H +ATOM 37 C SER A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 38 O SER A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 39 N GLN A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 40 H GLN A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 41 CA GLN A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 42 HA GLN A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 43 CB GLN A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 44 HB2 GLN A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 45 HB3 GLN A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 46 CG GLN A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 47 HG2 GLN A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 48 HG3 GLN A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 49 CD GLN A 4 16.347 5.138 3.563 1.00 0.00 C +ATOM 50 OE1 GLN A 4 15.566 6.087 3.537 1.00 0.00 O +ATOM 51 NE2 GLN A 4 17.673 5.292 3.600 1.00 0.00 N +ATOM 52 HE21 GLN A 4 18.070 6.220 3.607 1.00 0.00 H +ATOM 53 HE22 GLN A 4 18.272 4.479 3.620 1.00 0.00 H +ATOM 54 C GLN A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 55 O GLN A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 56 OXT GLN A 4 15.657 1.585 4.720 1.00 0.00 O +TER 57 GLN A 4 +END diff --git a/4AA-large/train/SPVL-traj-arrays.npz b/4AA-large/train/SPVL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..26b787c3fa426534c5c5292d3506f5fc2975f831 --- /dev/null +++ b/4AA-large/train/SPVL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1f343391f07973bdecdc57beedd9b6412d60d59cf28c001f7176bbb0d77848e3 +size 105812561 diff --git a/4AA-large/train/SPVL-traj-state0.pdb b/4AA-large/train/SPVL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..220a0467371ac7853c92296cab591af87ccd8223 --- /dev/null +++ b/4AA-large/train/SPVL-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.493 1.304 0.834 1.00 0.00 H +ATOM 3 H3 SER A 1 2.645 1.443 -0.989 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 16 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 17 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 18 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 19 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 20 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 21 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 22 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 23 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 24 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 25 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 26 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 27 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 28 N VAL A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 29 H VAL A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 30 CA VAL A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 31 HA VAL A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 32 CB VAL A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 33 HB VAL A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 34 CG1 VAL A 3 10.323 0.364 1.357 1.00 0.00 C +ATOM 35 HG11 VAL A 3 11.401 0.495 1.264 1.00 0.00 H +ATOM 36 HG12 VAL A 3 10.091 -0.700 1.415 1.00 0.00 H +ATOM 37 HG13 VAL A 3 9.828 0.797 0.488 1.00 0.00 H +ATOM 38 CG2 VAL A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 39 HG21 VAL A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 40 HG22 VAL A 3 10.295 -0.609 3.896 1.00 0.00 H +ATOM 41 HG23 VAL A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 42 C VAL A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 43 O VAL A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 44 N LEU A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 45 H LEU A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 46 CA LEU A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 47 HA LEU A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 48 CB LEU A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 49 HB2 LEU A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 50 HB3 LEU A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 51 CG LEU A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 52 HG LEU A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 53 CD1 LEU A 4 16.383 2.994 2.328 1.00 0.00 C +ATOM 54 HD11 LEU A 4 16.035 3.496 1.425 1.00 0.00 H +ATOM 55 HD12 LEU A 4 17.473 3.015 2.358 1.00 0.00 H +ATOM 56 HD13 LEU A 4 16.040 1.959 2.322 1.00 0.00 H +ATOM 57 CD2 LEU A 4 16.307 5.155 3.562 1.00 0.00 C +ATOM 58 HD21 LEU A 4 15.910 5.666 4.439 1.00 0.00 H +ATOM 59 HD22 LEU A 4 17.396 5.177 3.592 1.00 0.00 H +ATOM 60 HD23 LEU A 4 15.959 5.659 2.660 1.00 0.00 H +ATOM 61 C LEU A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 62 O LEU A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 63 OXT LEU A 4 15.657 1.589 4.734 1.00 0.00 O +TER 64 LEU A 4 +END diff --git a/4AA-large/train/SQDD-traj-arrays.npz b/4AA-large/train/SQDD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..094418b0e40324a0824fe40d2925caa8ba6dce06 --- /dev/null +++ b/4AA-large/train/SQDD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3ac9571d5ecd681fec29693186abde2fb6604010671b4f1f48e6ab36052cb3ff +size 92415899 diff --git a/4AA-large/train/SQDD-traj-state0.pdb b/4AA-large/train/SQDD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d6250905f09602ffa659ea3c9d7e62ccbb492f35 --- /dev/null +++ b/4AA-large/train/SQDD-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.650 1.450 -0.993 1.00 0.00 H +ATOM 3 H3 SER A 1 2.492 1.313 0.836 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 25 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 26 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 27 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 28 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 29 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 39 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 40 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 41 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 51 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 52 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 53 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT ASP A 4 15.664 9.063 0.080 1.00 0.00 O +TER 56 ASP A 4 +END diff --git a/4AA-large/train/SQGN-traj-arrays.npz b/4AA-large/train/SQGN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d76ab149ec3db39f1f78f137fe6d36aed58c31aa --- /dev/null +++ b/4AA-large/train/SQGN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8bd92539879e4793d6f86fdf65ce512633c5fcc7ee43cc49647f424f7b6a43f1 +size 87493726 diff --git a/4AA-large/train/SQGN-traj-state0.pdb b/4AA-large/train/SQGN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c7554ef6a7e98168523939179abee9f2827053b6 --- /dev/null +++ b/4AA-large/train/SQGN-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.500 1.307 0.841 1.00 0.00 H +ATOM 3 H3 SER A 1 2.643 1.448 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 25 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 26 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 27 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 28 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 29 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 36 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 37 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 38 N ASN A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 39 H ASN A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 40 CA ASN A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 41 HA ASN A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 42 CB ASN A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 43 HB2 ASN A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 44 HB3 ASN A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 45 CG ASN A 4 15.905 6.896 -1.232 1.00 0.00 C +ATOM 46 OD1 ASN A 4 16.535 7.417 -0.315 1.00 0.00 O +ATOM 47 ND2 ASN A 4 16.495 6.292 -2.266 1.00 0.00 N +ATOM 48 HD21 ASN A 4 17.503 6.251 -2.315 1.00 0.00 H +ATOM 49 HD22 ASN A 4 15.931 5.878 -2.994 1.00 0.00 H +ATOM 50 C ASN A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 51 O ASN A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 52 OXT ASN A 4 15.692 8.994 0.071 1.00 0.00 O +TER 53 ASN A 4 +END diff --git a/4AA-large/train/SQSD-traj-arrays.npz b/4AA-large/train/SQSD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..588e5ca294ecb1099fc0f5f6f8305b3870c1cab6 --- /dev/null +++ b/4AA-large/train/SQSD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d894166eaac12d90c98dba3090bf998ac15b3ac443ce99f1f15b3ae9c5d70a9c +size 90787867 diff --git a/4AA-large/train/SQSD-traj-state0.pdb b/4AA-large/train/SQSD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9bc72018d1b1b8d5eeca7396a5e05f8029d439af --- /dev/null +++ b/4AA-large/train/SQSD-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.310 0.839 1.00 0.00 H +ATOM 3 H3 SER A 1 2.641 1.449 -0.987 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 25 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 26 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 27 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 28 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 29 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 39 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 40 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 50 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 51 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 52 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ASP A 4 15.663 9.058 0.094 1.00 0.00 O +TER 55 ASP A 4 +END diff --git a/4AA-large/train/SQST-traj-arrays.npz b/4AA-large/train/SQST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5527b1377fbea4ee94a61748508065f9cb88102e --- /dev/null +++ b/4AA-large/train/SQST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3f6ccbd4fc11f016581323902d42d248f59145905d9170afa588d4aaf6c10edf +size 94124679 diff --git a/4AA-large/train/SQST-traj-state0.pdb b/4AA-large/train/SQST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3812f946fcd8e0743ab2fd001f662f176209e713 --- /dev/null +++ b/4AA-large/train/SQST-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.491 1.309 0.833 1.00 0.00 H +ATOM 3 H3 SER A 1 2.642 1.454 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 25 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 26 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 27 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 28 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 29 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 39 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 40 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 48 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 49 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 50 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 51 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 52 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 53 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 54 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT THR A 4 15.667 9.040 0.033 1.00 0.00 O +TER 57 THR A 4 +END diff --git a/4AA-large/train/SRCA-traj-arrays.npz b/4AA-large/train/SRCA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fc06d9e57c56e946ab78c1597b2c551a5a134fa6 --- /dev/null +++ b/4AA-large/train/SRCA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ceabb8ed13f3978e9bf5b6d606194fa577cf77af8def85e6ed78586b11b8e9bd +size 99163577 diff --git a/4AA-large/train/SRCA-traj-state0.pdb b/4AA-large/train/SRCA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ca62704b2da12700a6e3a3da9a1cbd9ef46ea63a --- /dev/null +++ b/4AA-large/train/SRCA-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.501 1.305 0.842 1.00 0.00 H +ATOM 3 H3 SER A 1 2.639 1.450 -0.985 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 28 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 29 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 30 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 31 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 32 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 33 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 34 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 35 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 36 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 46 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 47 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 56 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ALA A 4 15.666 9.033 0.014 1.00 0.00 O +TER 60 ALA A 4 +END diff --git a/4AA-large/train/SRDF-traj-arrays.npz b/4AA-large/train/SRDF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7fc3914a8a3d362f2fb7817a437688726468153f --- /dev/null +++ b/4AA-large/train/SRDF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:469f1e5f5359461071dd97f5cb63b68ce468336976967775aa6e8949efca711a +size 117439003 diff --git a/4AA-large/train/SRDF-traj-state0.pdb b/4AA-large/train/SRDF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4e54b12d4979df04d2c38ad75f9e735061980c4e --- /dev/null +++ b/4AA-large/train/SRDF-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.479 1.311 0.822 1.00 0.00 H +ATOM 3 H3 SER A 1 2.661 1.445 -1.001 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 28 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 29 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 30 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 31 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 32 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 33 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 34 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 35 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 36 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 46 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 47 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 48 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 58 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 59 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 60 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 61 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 62 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 63 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 64 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 65 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 66 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 67 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 68 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT PHE A 4 15.662 9.068 0.061 1.00 0.00 O +TER 71 PHE A 4 +END diff --git a/4AA-large/train/SRDL-traj-arrays.npz b/4AA-large/train/SRDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..edeb12a42ac135d83f8a0ee3a10ab18d14ab963b --- /dev/null +++ b/4AA-large/train/SRDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cff55435b106cf3a5362aaeca64224207840fe4a5734f297ec3ab778bd002e66 +size 115789326 diff --git a/4AA-large/train/SRDL-traj-state0.pdb b/4AA-large/train/SRDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c9fafa18889910e1ea8964ebd9a4cf0fcdc2ca9d --- /dev/null +++ b/4AA-large/train/SRDL-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.309 0.838 1.00 0.00 H +ATOM 3 H3 SER A 1 2.644 1.449 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 28 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 29 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 30 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 31 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 32 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 33 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 34 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 35 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 36 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 46 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 47 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 48 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 60 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 61 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 62 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 63 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 66 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT LEU A 4 15.667 9.066 0.040 1.00 0.00 O +TER 70 LEU A 4 +END diff --git a/4AA-large/train/SRRY-traj-arrays.npz b/4AA-large/train/SRRY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..491c5af5c35fb0a615f4332b704e0d3c1277a1f7 --- /dev/null +++ b/4AA-large/train/SRRY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e34b9514e4eb4793a9a80d92310ebee0da09a6634597db7ed03b025d786dc42d +size 139011890 diff --git a/4AA-large/train/SRRY-traj-state0.pdb b/4AA-large/train/SRRY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f16079e4eabe24be105192a005c6f8d4d1f1c0fd --- /dev/null +++ b/4AA-large/train/SRRY-traj-state0.pdb @@ -0,0 +1,86 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.499 1.310 0.842 1.00 0.00 H +ATOM 3 H3 SER A 1 2.640 1.443 -0.985 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 28 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 29 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 30 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 31 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 32 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 33 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 34 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 35 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 36 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 49 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 52 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 53 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 54 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 55 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 56 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 57 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 58 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 59 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 60 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 69 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 70 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 71 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 72 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 73 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 74 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 75 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 76 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 77 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 78 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 79 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 80 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 81 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 82 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 83 OXT TYR A 4 15.662 9.066 0.050 1.00 0.00 O +TER 84 TYR A 4 +END diff --git a/4AA-large/train/SSAI-traj-arrays.npz b/4AA-large/train/SSAI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5f39eb7b101a7892cb0cbdc37f4522c27c57f6b3 --- /dev/null +++ b/4AA-large/train/SSAI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c2ef713e24dc05f0fc13abaf4ed39ef9da7548a2d99123b28542a395d1d6936e +size 90762100 diff --git a/4AA-large/train/SSAI-traj-state0.pdb b/4AA-large/train/SSAI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..996f1c2732a7a6858c6cc9ae8289222a53b867f8 --- /dev/null +++ b/4AA-large/train/SSAI-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.645 1.451 -0.990 1.00 0.00 H +ATOM 3 H3 SER A 1 2.497 1.305 0.838 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 34 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 35 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 36 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 37 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 38 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 39 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 40 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 41 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 42 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 43 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 44 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 45 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 46 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 47 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 48 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 49 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 50 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 51 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 52 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ILE A 4 15.666 9.050 0.070 1.00 0.00 O +TER 55 ILE A 4 +END diff --git a/4AA-large/train/SSEM-traj-arrays.npz b/4AA-large/train/SSEM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d064cf6a16ee44a0c24529d4076a686dd05a64b6 --- /dev/null +++ b/4AA-large/train/SSEM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:65dae24ffc647bb77d71fd1098a02aa180575309992c8b88f7c14c6d1b14e005 +size 95703867 diff --git a/4AA-large/train/SSEM-traj-state0.pdb b/4AA-large/train/SSEM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e63a5cc2e1dad40ca388cbe422d283912337e5cc --- /dev/null +++ b/4AA-large/train/SSEM-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.498 1.308 0.840 1.00 0.00 H +ATOM 3 H3 SER A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 33 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 34 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 35 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 36 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 37 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 38 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 48 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 49 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 50 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 51 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 52 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 53 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 54 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 55 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT MET A 4 15.666 9.051 0.045 1.00 0.00 O +TER 58 MET A 4 +END diff --git a/4AA-large/train/SSFL-traj-arrays.npz b/4AA-large/train/SSFL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ce766647789a64bf54fea067b60efd4465e5bb0e --- /dev/null +++ b/4AA-large/train/SSFL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e4c198b3ff1f7d3a372ef8dd9bd9d5b75e7faf1584caf49ef023d379ab7fe1cc +size 107319469 diff --git a/4AA-large/train/SSFL-traj-state0.pdb b/4AA-large/train/SSFL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bd40aaa71908035d8d5049d4a904689f64247836 --- /dev/null +++ b/4AA-large/train/SSFL-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.497 1.308 0.839 1.00 0.00 H +ATOM 3 H3 SER A 1 2.641 1.447 -0.987 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 33 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 34 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 35 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 36 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 37 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 38 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 39 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 40 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 41 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 42 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 43 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 55 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 56 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 57 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 58 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 59 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 60 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 61 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT LEU A 4 15.667 9.063 0.018 1.00 0.00 O +TER 65 LEU A 4 +END diff --git a/4AA-large/train/SSGN-traj-arrays.npz b/4AA-large/train/SSGN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b193efa06b2754f48351f175224cb6f2140cec53 --- /dev/null +++ b/4AA-large/train/SSGN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0a7476ac10511605d00978af9fe03ef7daa53412b87e232092382c435867fe16 +size 77456370 diff --git a/4AA-large/train/SSGN-traj-state0.pdb b/4AA-large/train/SSGN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7b3c386313137b42fc6d2f0176765f5ee75b6efe --- /dev/null +++ b/4AA-large/train/SSGN-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.316 0.838 1.00 0.00 H +ATOM 3 H3 SER A 1 2.643 1.449 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 30 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 31 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 32 N ASN A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 33 H ASN A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 34 CA ASN A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 35 HA ASN A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 36 CB ASN A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 37 HB2 ASN A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 38 HB3 ASN A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 39 CG ASN A 4 15.905 6.896 -1.232 1.00 0.00 C +ATOM 40 OD1 ASN A 4 16.535 7.417 -0.315 1.00 0.00 O +ATOM 41 ND2 ASN A 4 16.495 6.292 -2.266 1.00 0.00 N +ATOM 42 HD21 ASN A 4 17.503 6.251 -2.315 1.00 0.00 H +ATOM 43 HD22 ASN A 4 15.931 5.878 -2.994 1.00 0.00 H +ATOM 44 C ASN A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 45 O ASN A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 46 OXT ASN A 4 15.692 8.993 0.071 1.00 0.00 O +TER 47 ASN A 4 +END diff --git a/4AA-large/train/SSKA-traj-arrays.npz b/4AA-large/train/SSKA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c06d1f1c7230bc8ac974072ece51d3b8c6e4d3dc --- /dev/null +++ b/4AA-large/train/SSKA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:39563370e73f543dfd92dc5c6e2fb7d27cf168cc105a6e9e090d4677bda19b93 +size 95676755 diff --git a/4AA-large/train/SSKA-traj-state0.pdb b/4AA-large/train/SSKA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..42deffdec26089ec41f396982fc0333b9f8dcc05 --- /dev/null +++ b/4AA-large/train/SSKA-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.501 1.311 0.844 1.00 0.00 H +ATOM 3 H3 SER A 1 2.638 1.435 -0.983 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 35 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 38 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 41 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 45 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 54 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT ALA A 4 15.666 9.034 0.000 1.00 0.00 O +TER 58 ALA A 4 +END diff --git a/4AA-large/train/SSLC-traj-arrays.npz b/4AA-large/train/SSLC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0eaff0c07d6d7819e0ef4cdaab348ebef99eaab0 --- /dev/null +++ b/4AA-large/train/SSLC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2b83bbe38a3d35fb6481b0a7570b3d204dcf6710e37cd7db081b88406ae2b680 +size 92396127 diff --git a/4AA-large/train/SSLC-traj-state0.pdb b/4AA-large/train/SSLC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0334dfb929c7aa5d36f3210c9077424d60fb71a8 --- /dev/null +++ b/4AA-large/train/SSLC-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.643 1.450 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.495 1.308 0.837 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 52 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 53 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT CYS A 4 15.665 9.047 0.039 1.00 0.00 O +TER 56 CYS A 4 +END diff --git a/4AA-large/train/SSLL-traj-arrays.npz b/4AA-large/train/SSLL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9ffc53f9585b1b909fcfc80b40cf16a4af7a5a2d --- /dev/null +++ b/4AA-large/train/SSLL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a55564a7d94da04295245dadc91dd4c6b93b183892cb779631d07e40e9ca9dba +size 105704272 diff --git a/4AA-large/train/SSLL-traj-state0.pdb b/4AA-large/train/SSLL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b164ae63383741fcb7f7b7951cb5735ab57c21ef --- /dev/null +++ b/4AA-large/train/SSLL-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.311 0.838 1.00 0.00 H +ATOM 3 H3 SER A 1 2.645 1.445 -0.989 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 54 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 55 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 56 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 57 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 58 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 59 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 60 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT LEU A 4 15.666 9.065 0.048 1.00 0.00 O +TER 64 LEU A 4 +END diff --git a/4AA-large/train/SSLV-traj-arrays.npz b/4AA-large/train/SSLV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..50e35e61fab883c17e5a44edcf51fc46975d8aa2 --- /dev/null +++ b/4AA-large/train/SSLV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b2b6fd23a258696d562b3eb709ad6b783fdecc00b1fe27943908998fa583253b +size 100699258 diff --git a/4AA-large/train/SSLV-traj-state0.pdb b/4AA-large/train/SSLV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..843b1a7a4f4c5d457deec48efc24b9f386e45ea0 --- /dev/null +++ b/4AA-large/train/SSLV-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.305 0.835 1.00 0.00 H +ATOM 3 H3 SER A 1 2.647 1.451 -0.991 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 51 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 52 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 53 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 54 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 56 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 57 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT VAL A 4 15.666 9.054 0.054 1.00 0.00 O +TER 61 VAL A 4 +END diff --git a/4AA-large/train/SSNQ-traj-arrays.npz b/4AA-large/train/SSNQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1c2c5caa56aad9774f2544eb9e32bd714aefc6f2 --- /dev/null +++ b/4AA-large/train/SSNQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:46d278cf6bf65f6a72650bd7b7d5bfb34143a1b40476ce2551f448d82a133a04 +size 94066613 diff --git a/4AA-large/train/SSNQ-traj-state0.pdb b/4AA-large/train/SSNQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8a3a11a366ac55536472e55949a509b1cc6513be --- /dev/null +++ b/4AA-large/train/SSNQ-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-10-02 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.499 1.308 0.842 1.00 0.00 H +ATOM 3 H3 SER A 1 2.642 1.448 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 33 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 34 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 35 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 36 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 37 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 47 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 48 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 49 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 50 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 51 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 52 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 53 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 54 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT GLN A 4 15.666 9.056 0.052 1.00 0.00 O +TER 57 GLN A 4 +END diff --git a/4AA-large/train/SSPA-traj-arrays.npz b/4AA-large/train/SSPA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0aba0df4e13797df87612e59ee22c4d8e0d4a5b9 --- /dev/null +++ b/4AA-large/train/SSPA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e255587a5f95c2a8be5b8b50a7b6a7654f000b155857d24848f41ec4850a590d +size 82465168 diff --git a/4AA-large/train/SSPA-traj-state0.pdb b/4AA-large/train/SSPA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..741990090544ee0a1f910b24e6165f5904b11c49 --- /dev/null +++ b/4AA-large/train/SSPA-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.498 1.309 0.840 1.00 0.00 H +ATOM 3 H3 SER A 1 2.643 1.450 -0.989 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 27 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 28 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 29 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 30 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 31 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 32 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 33 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 34 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 35 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 36 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 37 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 38 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 39 N ALA A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 40 H ALA A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 41 CA ALA A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 42 HA ALA A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 43 CB ALA A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 44 HB1 ALA A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 45 HB2 ALA A 4 8.480 10.521 -3.491 1.00 0.00 H +ATOM 46 HB3 ALA A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 47 C ALA A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 48 O ALA A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 49 OXT ALA A 4 10.666 11.505 -3.512 1.00 0.00 O +TER 50 ALA A 4 +END diff --git a/4AA-large/train/SSTE-traj-arrays.npz b/4AA-large/train/SSTE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4a8c4aea3207472aaf8eaaeaadbd350addc0bdb9 --- /dev/null +++ b/4AA-large/train/SSTE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:84640ddbaa95886ab3ad005cc9f165f2368c5d99069bfb041d9d18bc94a2116f +size 90750174 diff --git a/4AA-large/train/SSTE-traj-state0.pdb b/4AA-large/train/SSTE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3abe4c0cedc9277b5914d0b2742ccc3ce5ea7605 --- /dev/null +++ b/4AA-large/train/SSTE-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.309 0.836 1.00 0.00 H +ATOM 3 H3 SER A 1 2.642 1.446 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 31 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 32 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 33 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 34 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 35 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 36 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 37 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 47 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 48 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 49 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 50 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 51 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 52 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT GLU A 4 15.665 9.050 0.066 1.00 0.00 O +TER 55 GLU A 4 +END diff --git a/4AA-large/train/SSWT-traj-arrays.npz b/4AA-large/train/SSWT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e5e8a800cf548d3704e434c76f3fb55c29017cc8 --- /dev/null +++ b/4AA-large/train/SSWT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:553d3ca0ae91baf252ac9ab7644723e5c9490893a0e65034a3c63bc0a39d9802 +size 105654367 diff --git a/4AA-large/train/SSWT-traj-state0.pdb b/4AA-large/train/SSWT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1bdd61077f6ce8da5a9b2c9593642b0eb0c93d65 --- /dev/null +++ b/4AA-large/train/SSWT-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.496 1.314 0.840 1.00 0.00 H +ATOM 3 H3 SER A 1 2.652 1.444 -0.994 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 33 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 34 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 35 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 36 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 37 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 38 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 39 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 40 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 41 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 42 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 43 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 44 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 45 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 46 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 47 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 55 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 56 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 57 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 58 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 59 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 60 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 61 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT THR A 4 15.669 9.038 0.036 1.00 0.00 O +TER 64 THR A 4 +END diff --git a/4AA-large/train/STDY-traj-arrays.npz b/4AA-large/train/STDY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b7aa74447ad32dad359b87db25a5e506af5400ec --- /dev/null +++ b/4AA-large/train/STDY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ab4ff422fcb8583d840d90b3f60ecb57eeb38dd15f367058f3d3dbca0c1d7d3a +size 102369674 diff --git a/4AA-large/train/STDY-traj-state0.pdb b/4AA-large/train/STDY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..574d3909be139a466b5141ada32d6ba21fea68e7 --- /dev/null +++ b/4AA-large/train/STDY-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.508 1.308 0.851 1.00 0.00 H +ATOM 3 H3 SER A 1 2.622 1.444 -0.973 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 36 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 37 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 38 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 48 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 49 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 50 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 51 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 52 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 53 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 54 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 55 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 56 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 57 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 58 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 59 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT TYR A 4 15.661 9.070 0.056 1.00 0.00 O +TER 62 TYR A 4 +END diff --git a/4AA-large/train/STFT-traj-arrays.npz b/4AA-large/train/STFT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b0c82311a9c7e050822105ac8dd833405967c1cd --- /dev/null +++ b/4AA-large/train/STFT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:24119aa76e9d3e145fa694e814d102ab3ccb48a9430374bc4c726e2564488b88 +size 104016205 diff --git a/4AA-large/train/STFT-traj-state0.pdb b/4AA-large/train/STFT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..324dbc9dce10eca2d50afbf741fbabcfe693ac26 --- /dev/null +++ b/4AA-large/train/STFT-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.629 1.447 -0.978 1.00 0.00 H +ATOM 3 H3 SER A 1 2.498 1.308 0.841 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 36 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 37 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 38 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 39 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 40 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 41 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 42 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 43 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 44 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 45 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 46 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 54 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 55 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 56 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 57 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 58 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 59 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 60 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT THR A 4 15.668 9.042 0.000 1.00 0.00 O +TER 63 THR A 4 +END diff --git a/4AA-large/train/STGD-traj-arrays.npz b/4AA-large/train/STGD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fbc66f5e6a2a7a340098321f19915e1cd0ce5e65 --- /dev/null +++ b/4AA-large/train/STGD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5d90d648d5f5874fcc46dcfbd417887c57e8f6c75e22e615cb7b85d38da84f73 +size 79117047 diff --git a/4AA-large/train/STGD-traj-state0.pdb b/4AA-large/train/STGD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d1fe848a0dba0cbd91b69f786978ecedf5389a91 --- /dev/null +++ b/4AA-large/train/STGD-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.503 1.309 0.845 1.00 0.00 H +ATOM 3 H3 SER A 1 2.631 1.447 -0.979 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 33 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 34 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 35 N ASP A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 36 H ASP A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 37 CA ASP A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 38 HA ASP A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 39 CB ASP A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 40 HB2 ASP A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 41 HB3 ASP A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 42 CG ASP A 4 15.910 6.917 -1.195 1.00 0.00 C +ATOM 43 OD1 ASP A 4 16.474 5.948 -0.620 1.00 0.00 O +ATOM 44 OD2 ASP A 4 16.497 7.889 -1.741 1.00 0.00 O +ATOM 45 C ASP A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 46 O ASP A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 47 OXT ASP A 4 15.691 8.987 0.099 1.00 0.00 O +TER 48 ASP A 4 +END diff --git a/4AA-large/train/STIL-traj-arrays.npz b/4AA-large/train/STIL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3528b2411ae346db1abf2f79fbb347d73385f958 --- /dev/null +++ b/4AA-large/train/STIL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:16ae3ebe0d6a48f76f3630db3901b60ffbd803bde4368e746899ee4059865282 +size 110707332 diff --git a/4AA-large/train/STIL-traj-state0.pdb b/4AA-large/train/STIL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e847c5f42bb96cd4b36b3cf3a9640acedad588aa --- /dev/null +++ b/4AA-large/train/STIL-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.504 1.312 0.848 1.00 0.00 H +ATOM 3 H3 SER A 1 2.627 1.448 -0.976 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 33 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 34 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 35 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 36 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 37 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 38 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 39 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 40 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 41 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 42 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 43 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 44 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 45 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 57 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 58 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 59 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 60 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 62 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 63 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LEU A 4 15.666 9.062 0.048 1.00 0.00 O +TER 67 LEU A 4 +END diff --git a/4AA-large/train/STLD-traj-arrays.npz b/4AA-large/train/STLD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c7d78dc3cb591359d394aa2d983c0b4f40b76ef4 --- /dev/null +++ b/4AA-large/train/STLD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3ce5e0523e832ea8d6a28b4907efe19a90968878ab4a46240de708414cd2199c +size 99062484 diff --git a/4AA-large/train/STLD-traj-state0.pdb b/4AA-large/train/STLD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d215fe31631103bc16ff0f4a2e003fad1f8144b0 --- /dev/null +++ b/4AA-large/train/STLD-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.502 1.301 0.843 1.00 0.00 H +ATOM 3 H3 SER A 1 2.626 1.449 -0.976 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 38 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 39 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 40 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 41 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 42 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 44 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 55 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 56 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 57 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ASP A 4 15.663 9.062 0.089 1.00 0.00 O +TER 60 ASP A 4 +END diff --git a/4AA-large/train/STLG-traj-arrays.npz b/4AA-large/train/STLG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2a1543dab810c5ee8af7f9209eb3f798870889c0 --- /dev/null +++ b/4AA-large/train/STLG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7ed33750f784a69f3129f325f12c84ace603ac2a0e79dd40aa2ed8e601798f17 +size 90744745 diff --git a/4AA-large/train/STLG-traj-state0.pdb b/4AA-large/train/STLG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b475f9bf6310b2d8d8efb86608eef17a929407d2 --- /dev/null +++ b/4AA-large/train/STLG-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.501 1.311 0.845 1.00 0.00 H +ATOM 3 H3 SER A 1 2.630 1.451 -0.979 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 38 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 39 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 40 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 41 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 42 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 44 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 52 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 53 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 54 OXT GLY A 4 15.646 9.046 -0.010 1.00 0.00 O +TER 55 GLY A 4 +END diff --git a/4AA-large/train/STMV-traj-arrays.npz b/4AA-large/train/STMV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..516c8ac888d34ffad8a4ce3fa7b0730f353b8be8 --- /dev/null +++ b/4AA-large/train/STMV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:62948d78fba88b13d2cc0a06cea728bcb464a7ca8120a4ee1dce3550a748dbf4 +size 102361601 diff --git a/4AA-large/train/STMV-traj-state0.pdb b/4AA-large/train/STMV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0d7041cb044e07ee5612578aeb8e30e249e3d212 --- /dev/null +++ b/4AA-large/train/STMV-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.631 1.445 -0.979 1.00 0.00 H +ATOM 3 H3 SER A 1 2.501 1.308 0.844 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 39 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 40 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 41 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 42 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 43 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 52 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 53 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 54 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 55 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 57 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 58 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT VAL A 4 15.667 9.051 0.044 1.00 0.00 O +TER 62 VAL A 4 +END diff --git a/4AA-large/train/STPM-traj-arrays.npz b/4AA-large/train/STPM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..88fe6e009b9a9493b5bc34d07a712824e9b79b2b --- /dev/null +++ b/4AA-large/train/STPM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f4c260be0f8e013fe562f2f7b99cc207136a7cb79e792297fca7380e70053b44 +size 99137952 diff --git a/4AA-large/train/STPM-traj-state0.pdb b/4AA-large/train/STPM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2f2448b7d72911eea339ce8b6f6472ee91cc1d7b --- /dev/null +++ b/4AA-large/train/STPM-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.617 1.453 -0.970 1.00 0.00 H +ATOM 3 H3 SER A 1 2.514 1.314 0.858 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 30 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 31 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 32 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 33 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 34 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 35 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 36 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 37 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 38 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 39 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 40 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 41 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 42 N MET A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 43 H MET A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 44 CA MET A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 45 HA MET A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 46 CB MET A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 47 HB2 MET A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 48 HB3 MET A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 49 CG MET A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 50 HG2 MET A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 51 HG3 MET A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 52 SD MET A 4 6.663 11.224 -3.948 1.00 0.00 S +ATOM 53 CE MET A 4 6.694 12.232 -5.414 1.00 0.00 C +ATOM 54 HE1 MET A 4 7.053 11.639 -6.256 1.00 0.00 H +ATOM 55 HE2 MET A 4 5.689 12.594 -5.628 1.00 0.00 H +ATOM 56 HE3 MET A 4 7.360 13.081 -5.259 1.00 0.00 H +ATOM 57 C MET A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 58 O MET A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 59 OXT MET A 4 10.705 11.500 -3.525 1.00 0.00 O +TER 60 MET A 4 +END diff --git a/4AA-large/train/STQE-traj-arrays.npz b/4AA-large/train/STQE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ba0c32d1474d7911b2ac27538f853bf8ba8c70e2 --- /dev/null +++ b/4AA-large/train/STQE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7d82bc3ed53667589983766d0e44af9855074322679d8c01bfc5d2b1892110ab +size 100712979 diff --git a/4AA-large/train/STQE-traj-state0.pdb b/4AA-large/train/STQE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f2b41fae0ad09b381a18c9cbfed21a170d21d935 --- /dev/null +++ b/4AA-large/train/STQE-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.625 1.448 -0.976 1.00 0.00 H +ATOM 3 H3 SER A 1 2.500 1.312 0.844 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 39 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 40 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 41 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 42 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 43 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 55 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 56 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 57 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 58 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT GLU A 4 15.666 9.053 0.048 1.00 0.00 O +TER 61 GLU A 4 +END diff --git a/4AA-large/train/STVA-traj-arrays.npz b/4AA-large/train/STVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..99881b76453fa2b17c8a3297fcd50b7b02c2d50e --- /dev/null +++ b/4AA-large/train/STVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a359202178790b8b80965efe83a6307b251379b7cbaf6e938ba2a82bdd3887c +size 90750656 diff --git a/4AA-large/train/STVA-traj-state0.pdb b/4AA-large/train/STVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8d1fcf449c73ad76a16684761d9d2befbd64da6d --- /dev/null +++ b/4AA-large/train/STVA-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.501 1.308 0.843 1.00 0.00 H +ATOM 3 H3 SER A 1 2.632 1.451 -0.981 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 35 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 36 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 37 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 38 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 41 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 51 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ALA A 4 15.666 9.033 0.015 1.00 0.00 O +TER 55 ALA A 4 +END diff --git a/4AA-large/train/STWF-traj-arrays.npz b/4AA-large/train/STWF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5ab8e57234f435b934c1d2b05f4c410889f9ad07 --- /dev/null +++ b/4AA-large/train/STWF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad214566b880893c74ac114a84f10d892d42f31b7270ab27bc9160edbd0d4100 +size 120643240 diff --git a/4AA-large/train/STWF-traj-state0.pdb b/4AA-large/train/STWF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5122da8d03f0af3f06e6f07f3e95ee2752e0e70b --- /dev/null +++ b/4AA-large/train/STWF-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.504 1.310 0.848 1.00 0.00 H +ATOM 3 H3 SER A 1 2.626 1.452 -0.976 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 36 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 37 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 38 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 39 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 40 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 41 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 42 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 43 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 44 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 45 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 46 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 47 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 48 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 49 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 50 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 60 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 61 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 62 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 63 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 64 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 65 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 66 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 67 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 68 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 69 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 70 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT PHE A 4 15.663 9.061 0.078 1.00 0.00 O +TER 73 PHE A 4 +END diff --git a/4AA-large/train/SVAL-traj-arrays.npz b/4AA-large/train/SVAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..48b69410cad82d45d5fec50194d81e0fc47bac81 --- /dev/null +++ b/4AA-large/train/SVAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:642f3462d681d2eb637c9a41793ba321f04140ae12a3bfb4dcc8a4de50d7514a +size 99086644 diff --git a/4AA-large/train/SVAL-traj-state0.pdb b/4AA-large/train/SVAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c6f1d2051418e4bb2e1fc9bcf5912d7dc1936301 --- /dev/null +++ b/4AA-large/train/SVAL-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.496 1.314 0.841 1.00 0.00 H +ATOM 3 H3 SER A 1 2.638 1.449 -0.985 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 37 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 48 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 49 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 50 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 51 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 52 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 53 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 54 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 55 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 56 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 57 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT LEU A 4 15.666 9.059 0.058 1.00 0.00 O +TER 60 LEU A 4 +END diff --git a/4AA-large/train/SVEE-traj-arrays.npz b/4AA-large/train/SVEE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..17d846f43be12e955e6fa9b5201ef249b0900c8f --- /dev/null +++ b/4AA-large/train/SVEE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:377745c0e49ce24c678c7a91166bd6bcd64c2749599f7540ee3226bfd149fc4c +size 100693415 diff --git a/4AA-large/train/SVEE-traj-state0.pdb b/4AA-large/train/SVEE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e3d9fcafd79035b12a57e1af802e83a2ed6d52d7 --- /dev/null +++ b/4AA-large/train/SVEE-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.640 1.445 -0.986 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.310 0.838 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 38 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 39 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 40 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 41 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 42 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 43 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 55 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 56 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 57 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 58 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT GLU A 4 15.666 9.053 0.053 1.00 0.00 O +TER 61 GLU A 4 +END diff --git a/4AA-large/train/SVEN-traj-arrays.npz b/4AA-large/train/SVEN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c45b48c735f8cf09ffe65cca28dde36c72e899ff --- /dev/null +++ b/4AA-large/train/SVEN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c642c527e2f0c5f85618ddda92263e3dfb99949705524ea95d9e1ca575172c37 +size 99020759 diff --git a/4AA-large/train/SVEN-traj-state0.pdb b/4AA-large/train/SVEN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9c7adb9bc3465ca3fdf36dc7047b5c6fa9be4a5c --- /dev/null +++ b/4AA-large/train/SVEN-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.499 1.310 0.842 1.00 0.00 H +ATOM 3 H3 SER A 1 2.638 1.446 -0.984 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 38 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 39 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 40 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 41 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 42 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 43 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 53 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 54 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 55 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 56 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 57 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ASN A 4 15.664 9.065 0.056 1.00 0.00 O +TER 60 ASN A 4 +END diff --git a/4AA-large/train/SVFV-traj-arrays.npz b/4AA-large/train/SVFV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4c9150e479636159730ad84facc9badbf1318139 --- /dev/null +++ b/4AA-large/train/SVFV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5133e4abcd77ed5d124d5de9c4705c20a57e619b97ee28666100bad22e0c8d8d +size 110653581 diff --git a/4AA-large/train/SVFV-traj-state0.pdb b/4AA-large/train/SVFV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b7c3ee400a9c6a81ab1c58dc12b63a48d2459025 --- /dev/null +++ b/4AA-large/train/SVFV-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-15 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.639 1.449 -0.986 1.00 0.00 H +ATOM 3 H3 SER A 1 2.499 1.311 0.842 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 39 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 40 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 41 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 42 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 43 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 44 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 45 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 46 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 47 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 48 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 57 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 58 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 59 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 60 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 63 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT VAL A 4 15.668 9.053 0.025 1.00 0.00 O +TER 67 VAL A 4 +END diff --git a/4AA-large/train/SVKM-traj-arrays.npz b/4AA-large/train/SVKM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..95f22abfb9d63abf92481ca9df4533d6e7704e99 --- /dev/null +++ b/4AA-large/train/SVKM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:64c44e601fb2afd6a8023983d6e809a27af73a8f9bd8e7e05e1e4ca8d82ca150 +size 115681319 diff --git a/4AA-large/train/SVKM-traj-state0.pdb b/4AA-large/train/SVKM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8cd0430e4e1bc714747175130d7c8b1de045baa8 --- /dev/null +++ b/4AA-large/train/SVKM-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.496 1.310 0.840 1.00 0.00 H +ATOM 3 H3 SER A 1 2.638 1.446 -0.984 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 41 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 44 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 45 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 46 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 47 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 48 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 49 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 50 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 63 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 64 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 65 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 66 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 67 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT MET A 4 15.666 9.050 0.038 1.00 0.00 O +TER 70 MET A 4 +END diff --git a/4AA-large/train/SVLK-traj-arrays.npz b/4AA-large/train/SVLK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0a0b5c7408cbd2629b1c725741cd58605eaacfc0 --- /dev/null +++ b/4AA-large/train/SVLK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6e8126807529e7e55bddddb569f6202784a70551e91c364cd63ed5b575d67394 +size 119049218 diff --git a/4AA-large/train/SVLK-traj-state0.pdb b/4AA-large/train/SVLK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fac655c27ed197dd06fbd7282c9ea2082320ebe8 --- /dev/null +++ b/4AA-large/train/SVLK-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.631 1.451 -0.980 1.00 0.00 H +ATOM 3 H3 SER A 1 2.497 1.311 0.840 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 40 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 41 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 42 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 43 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 46 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 47 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 62 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 63 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 64 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 65 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 66 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 67 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 68 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 69 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT LYS A 4 15.665 9.054 0.054 1.00 0.00 O +TER 72 LYS A 4 +END diff --git a/4AA-large/train/SVNK-traj-arrays.npz b/4AA-large/train/SVNK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..969fb29fe9ad58aaad5b1d1c76b62b393b472694 --- /dev/null +++ b/4AA-large/train/SVNK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d2d1ee323ab4465e9da6ce6c271be7174b62ea0bfa9319a31bfa77941fcd0f15 +size 110718017 diff --git a/4AA-large/train/SVNK-traj-state0.pdb b/4AA-large/train/SVNK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bca8ec2521fd996b5b735ad181d8cdaf8bd8bb75 --- /dev/null +++ b/4AA-large/train/SVNK-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.497 1.315 0.842 1.00 0.00 H +ATOM 3 H3 SER A 1 2.637 1.448 -0.984 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 38 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 39 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 40 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 41 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 42 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 56 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 58 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 59 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 60 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 61 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 62 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 63 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 64 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LYS A 4 15.666 9.055 0.049 1.00 0.00 O +TER 67 LYS A 4 +END diff --git a/4AA-large/train/SVQA-traj-arrays.npz b/4AA-large/train/SVQA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf716939d9d778451e1f04d5b4336ee36712c73f --- /dev/null +++ b/4AA-large/train/SVQA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d1cd57262a92d084ab855b35e3d9d1a8027f7b8dc8257e8c93b1b56df4240cd8 +size 95682527 diff --git a/4AA-large/train/SVQA-traj-state0.pdb b/4AA-large/train/SVQA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..83155c00994c249cbc6b4e30af1ed45b3c7f150a --- /dev/null +++ b/4AA-large/train/SVQA-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.499 1.306 0.841 1.00 0.00 H +ATOM 3 H3 SER A 1 2.636 1.448 -0.983 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 41 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 42 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 43 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 44 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 45 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 54 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT ALA A 4 15.666 9.034 0.002 1.00 0.00 O +TER 58 ALA A 4 +END diff --git a/4AA-large/train/SVTC-traj-arrays.npz b/4AA-large/train/SVTC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f1e59adcd87f24827c8a3a513e05179c2d5e74ac --- /dev/null +++ b/4AA-large/train/SVTC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:66c26b365a5290a2bd59517925d034eafeea53ecb2eb818f0ef967bbf6e52c20 +size 92403336 diff --git a/4AA-large/train/SVTC-traj-state0.pdb b/4AA-large/train/SVTC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8fbb5d3d13bb978419eed7eea9213fb4a4ea3967 --- /dev/null +++ b/4AA-large/train/SVTC-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.620 1.446 -0.971 1.00 0.00 H +ATOM 3 H3 SER A 1 2.511 1.308 0.854 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 37 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 38 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 39 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 40 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 41 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 42 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 52 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 53 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT CYS A 4 15.665 9.042 0.047 1.00 0.00 O +TER 56 CYS A 4 +END diff --git a/4AA-large/train/SVYY-traj-arrays.npz b/4AA-large/train/SVYY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..41194c2e65e6871253556ede0339db19c53d76ad --- /dev/null +++ b/4AA-large/train/SVYY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cc5eb73fc16d55c2302e63b2a0318333703681ad0b201e560d6326d572bfb8b1 +size 120623996 diff --git a/4AA-large/train/SVYY-traj-state0.pdb b/4AA-large/train/SVYY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f1883c8d5900e45a20d2833a700e2a1e98ad8d4d --- /dev/null +++ b/4AA-large/train/SVYY-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.632 1.452 -0.981 1.00 0.00 H +ATOM 3 H3 SER A 1 2.497 1.306 0.839 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 38 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 39 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 40 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 41 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 42 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 43 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 44 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 45 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 46 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 47 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 48 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 49 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 59 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 60 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 61 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 62 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 63 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 64 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 65 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 66 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 67 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 68 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 69 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 70 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT TYR A 4 15.663 9.065 0.027 1.00 0.00 O +TER 73 TYR A 4 +END diff --git a/4AA-large/train/SWAK-traj-arrays.npz b/4AA-large/train/SWAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f656ee9a5a914f2331f90d8bc65f7478db11f57e --- /dev/null +++ b/4AA-large/train/SWAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:afe9cab5303dcaea7c6e0f7da35240f415c15d2fd1c96f1cb476704b4e09d35e +size 117479527 diff --git a/4AA-large/train/SWAK-traj-state0.pdb b/4AA-large/train/SWAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ab0bf47e21c940327d926c3f39e238e73c3db96b --- /dev/null +++ b/4AA-large/train/SWAK-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.631 1.448 -0.980 1.00 0.00 H +ATOM 3 H3 SER A 1 2.493 1.312 0.837 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 23 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 24 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 25 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 26 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 27 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 28 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 29 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 30 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 31 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 32 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 33 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 34 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 35 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 36 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 45 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 59 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 62 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 63 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 64 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 65 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 66 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 67 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 68 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT LYS A 4 15.666 9.052 0.063 1.00 0.00 O +TER 71 LYS A 4 +END diff --git a/4AA-large/train/SWEK-traj-arrays.npz b/4AA-large/train/SWEK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ea4b3c0aab2f8032e5f7d3f695f121818f00a890 --- /dev/null +++ b/4AA-large/train/SWEK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b3cb2e1efecf84f22b7c0ac1edcf2efafe8c79c332095a8697d539044dc2ce8a +size 125732108 diff --git a/4AA-large/train/SWEK-traj-state0.pdb b/4AA-large/train/SWEK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a4b8a44b9b1934388d45ffa331efdd1a0996dfb4 --- /dev/null +++ b/4AA-large/train/SWEK-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.645 1.444 -0.989 1.00 0.00 H +ATOM 3 H3 SER A 1 2.495 1.309 0.838 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 23 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 24 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 25 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 26 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 27 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 28 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 29 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 30 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 31 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 32 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 33 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 34 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 35 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 36 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 46 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 47 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 48 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 49 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 50 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 51 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 67 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 68 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 69 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 70 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 71 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 72 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 73 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LYS A 4 15.666 9.055 0.049 1.00 0.00 O +TER 76 LYS A 4 +END diff --git a/4AA-large/train/SWPS-traj-arrays.npz b/4AA-large/train/SWPS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cb35dfca2f07b628bcc153db428503d78f4d122b --- /dev/null +++ b/4AA-large/train/SWPS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d307f48d66be841a7b896f04a5f1b9ef36f673f58538efe0bed557a89074e472 +size 105841921 diff --git a/4AA-large/train/SWPS-traj-state0.pdb b/4AA-large/train/SWPS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dce04a25fdcf8be689642345e0f398ee9786e439 --- /dev/null +++ b/4AA-large/train/SWPS-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.311 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 23 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 24 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 25 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 26 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 27 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 28 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 29 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 30 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 31 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 32 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 33 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 34 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 35 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 36 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 40 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 41 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 42 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 43 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 44 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 45 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 46 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 47 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 48 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 49 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 50 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 51 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 52 N SER A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 53 H SER A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 54 CA SER A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 55 HA SER A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 56 CB SER A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 57 HB2 SER A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 58 HB3 SER A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 59 OG SER A 4 8.428 10.720 -3.762 1.00 0.00 O +ATOM 60 HG SER A 4 7.498 10.953 -3.813 1.00 0.00 H +ATOM 61 C SER A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 62 O SER A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 63 OXT SER A 4 10.697 11.503 -3.521 1.00 0.00 O +TER 64 SER A 4 +END diff --git a/4AA-large/train/SYAV-traj-arrays.npz b/4AA-large/train/SYAV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a85e7d232505c85e4cd330a976f658f942fe5a60 --- /dev/null +++ b/4AA-large/train/SYAV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cedc98dcaf6b116c82822c19b4e8801701daa15221ab8dafbbeb9dd1d3885238 +size 102491469 diff --git a/4AA-large/train/SYAV-traj-state0.pdb b/4AA-large/train/SYAV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3616c0d869c219df829c18939c00e653e380a65b --- /dev/null +++ b/4AA-large/train/SYAV-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.631 1.446 -0.980 1.00 0.00 H +ATOM 3 H3 SER A 1 2.498 1.319 0.843 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 23 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 24 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 25 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 26 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 27 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 28 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 29 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 30 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 31 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 32 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 33 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 42 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 52 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 53 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 54 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 55 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 57 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 58 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT VAL A 4 15.666 9.050 0.063 1.00 0.00 O +TER 62 VAL A 4 +END diff --git a/4AA-large/train/SYVL-traj-arrays.npz b/4AA-large/train/SYVL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ae9ecc1aac84d4f7f069c27d4d7f460902178ce8 --- /dev/null +++ b/4AA-large/train/SYVL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6aebb2b2adeb1d762cdcf3692d3904f21886e98674b58e370bda5e6d4549b88e +size 117450322 diff --git a/4AA-large/train/SYVL-traj-state0.pdb b/4AA-large/train/SYVL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..404499b471a00c8bbd7da1726c9e9afc39f02090 --- /dev/null +++ b/4AA-large/train/SYVL-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.641 1.446 -0.986 1.00 0.00 H +ATOM 3 H3 SER A 1 2.497 1.306 0.839 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 23 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 24 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 25 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 26 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 27 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 28 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 29 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 30 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 31 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 32 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 33 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 42 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 43 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 44 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 45 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 48 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 61 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 62 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 63 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 64 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 67 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 68 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT LEU A 4 15.666 9.063 0.052 1.00 0.00 O +TER 71 LEU A 4 +END diff --git a/4AA-large/train/TAAA-traj-arrays.npz b/4AA-large/train/TAAA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..16dca7695c6a340d9bd4f58c79ab4f12637bf76c --- /dev/null +++ b/4AA-large/train/TAAA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4dee4d552f8905553f2cbbe23bcf26450d2c9efdeac1374e4176fec05a43e7b1 +size 79102210 diff --git a/4AA-large/train/TAAA-traj-state0.pdb b/4AA-large/train/TAAA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..89c1d7c95240b80e017098a36c7011b520bac0ec --- /dev/null +++ b/4AA-large/train/TAAA-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.684 1.452 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.531 1.112 0.795 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 34 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 36 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 37 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 38 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 39 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 40 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 41 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 42 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 43 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 44 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 46 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 47 OXT ALA A 4 15.666 9.031 0.021 1.00 0.00 O +TER 48 ALA A 4 +END diff --git a/4AA-large/train/TAGY-traj-arrays.npz b/4AA-large/train/TAGY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cdf9362dc2778c49b73e078e799619e4e6333c5c --- /dev/null +++ b/4AA-large/train/TAGY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:67e6297386a0e1cea71efeb46ebf7f490a81b36c2283269731c620c45c506f6b +size 92418218 diff --git a/4AA-large/train/TAGY-traj-state0.pdb b/4AA-large/train/TAGY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ba6f0c132a0787f71b8c95448f171818f44e09db --- /dev/null +++ b/4AA-large/train/TAGY-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.529 1.111 0.794 1.00 0.00 H +ATOM 3 H3 THR A 1 2.684 1.454 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 32 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 33 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 34 N TYR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 35 H TYR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 36 CA TYR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 37 HA TYR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 38 CB TYR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 39 HB2 TYR A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 40 HB3 TYR A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 41 CG TYR A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 42 CD1 TYR A 4 16.620 6.312 -2.227 1.00 0.00 C +ATOM 43 HD1 TYR A 4 16.096 5.839 -3.058 1.00 0.00 H +ATOM 44 CE1 TYR A 4 18.019 6.315 -2.193 1.00 0.00 C +ATOM 45 HE1 TYR A 4 18.585 5.844 -2.997 1.00 0.00 H +ATOM 46 CZ TYR A 4 18.692 6.923 -1.126 1.00 0.00 C +ATOM 47 OH TYR A 4 20.051 6.926 -1.092 1.00 0.00 O +ATOM 48 HH TYR A 4 20.446 6.484 -1.848 1.00 0.00 H +ATOM 49 CE2 TYR A 4 17.965 7.528 -0.094 1.00 0.00 C +ATOM 50 HE2 TYR A 4 18.489 8.001 0.737 1.00 0.00 H +ATOM 51 CD2 TYR A 4 16.565 7.525 -0.128 1.00 0.00 C +ATOM 52 HD2 TYR A 4 15.999 7.996 0.676 1.00 0.00 H +ATOM 53 C TYR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 54 O TYR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 55 OXT TYR A 4 15.689 8.995 0.076 1.00 0.00 O +TER 56 TYR A 4 +END diff --git a/4AA-large/train/TAKR-traj-arrays.npz b/4AA-large/train/TAKR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..09780066b1986c5d5beb5737f7c4e867b052023b --- /dev/null +++ b/4AA-large/train/TAKR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:542cd7827ed5f630a727cc2e8cd758c158807ff76630e812ed53eb5774da8002 +size 122353268 diff --git a/4AA-large/train/TAKR-traj-state0.pdb b/4AA-large/train/TAKR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..954fdc2c215e409991ee6b69eae0c0086e9f888c --- /dev/null +++ b/4AA-large/train/TAKR-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.518 1.111 0.781 1.00 0.00 H +ATOM 3 H3 THR A 1 2.695 1.446 -1.023 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 37 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 40 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 43 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 47 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 62 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 63 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 64 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 65 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 66 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 67 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 68 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 69 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 70 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 71 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT ARG A 4 15.666 9.052 0.043 1.00 0.00 O +TER 74 ARG A 4 +END diff --git a/4AA-large/train/TAND-traj-arrays.npz b/4AA-large/train/TAND-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fce6e803a3a902ff70a4a66cb92909d3d75728ed --- /dev/null +++ b/4AA-large/train/TAND-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a3965e7b6e2f1c0f844d1cdaf101c0655e7d34fb6a86186d4d46ae53c3b9a318 +size 89041266 diff --git a/4AA-large/train/TAND-traj-state0.pdb b/4AA-large/train/TAND-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b46e25eb69c462de55cf8976b60f9605ccaae49e --- /dev/null +++ b/4AA-large/train/TAND-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.685 1.451 -1.017 1.00 0.00 H +ATOM 3 H3 THR A 1 2.530 1.112 0.795 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 35 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 36 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 37 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 38 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 39 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 49 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 50 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 51 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 52 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 53 OXT ASP A 4 15.664 9.063 0.084 1.00 0.00 O +TER 54 ASP A 4 +END diff --git a/4AA-large/train/TAVA-traj-arrays.npz b/4AA-large/train/TAVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..58e67971307613b5e31d86201bc98389d6f92d65 --- /dev/null +++ b/4AA-large/train/TAVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4bd0c8c82f725c412f47cf73ea7986b5f1a07384544b607954a400f6fa424f1b +size 89060119 diff --git a/4AA-large/train/TAVA-traj-state0.pdb b/4AA-large/train/TAVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4aee4ab178fe4b301a153dc47cb0be261e46e62f --- /dev/null +++ b/4AA-large/train/TAVA-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.529 1.108 0.791 1.00 0.00 H +ATOM 3 H3 THR A 1 2.685 1.459 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 50 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 52 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 53 OXT ALA A 4 15.666 9.033 0.015 1.00 0.00 O +TER 54 ALA A 4 +END diff --git a/4AA-large/train/TAYM-traj-arrays.npz b/4AA-large/train/TAYM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5a374fdfecbca204d14e05a1a6664707a12da462 --- /dev/null +++ b/4AA-large/train/TAYM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:08e6e9889b0608e8e50ea6a2eda3e8b83ec13f693100f59f40e48154549ca01b +size 108987292 diff --git a/4AA-large/train/TAYM-traj-state0.pdb b/4AA-large/train/TAYM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..35080b3499dcaed274409cdf27422cec097df361 --- /dev/null +++ b/4AA-large/train/TAYM-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.694 1.450 -1.022 1.00 0.00 H +ATOM 3 H3 THR A 1 2.527 1.113 0.792 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 35 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 36 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 37 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 38 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 39 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 40 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 41 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 42 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 43 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 44 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 45 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 46 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 59 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 60 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 61 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 62 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 63 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT MET A 4 15.667 9.049 0.016 1.00 0.00 O +TER 66 MET A 4 +END diff --git a/4AA-large/train/TCAF-traj-arrays.npz b/4AA-large/train/TCAF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d8e56ed857f254e502f6dad67ed0396677160c7f --- /dev/null +++ b/4AA-large/train/TCAF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3ba164d2eb2942dc51cca7a39c483175cade5c6838d00c2f7238befce77c7c9d +size 97437657 diff --git a/4AA-large/train/TCAF-traj-state0.pdb b/4AA-large/train/TCAF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a42d469d87107a2a87cfbddf243c778a716a85f0 --- /dev/null +++ b/4AA-large/train/TCAF-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.531 1.108 0.794 1.00 0.00 H +ATOM 3 H3 THR A 1 2.675 1.458 -1.011 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 25 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 26 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 35 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 46 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 47 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 48 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 49 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 50 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 51 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 52 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 53 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 54 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 55 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 56 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT PHE A 4 15.661 9.060 0.080 1.00 0.00 O +TER 59 PHE A 4 +END diff --git a/4AA-large/train/TCLA-traj-arrays.npz b/4AA-large/train/TCLA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ea83f2ce9c30768a70aae4c6732fc7d5036a19af --- /dev/null +++ b/4AA-large/train/TCLA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e07bb1ee7d0529df64b39ed5d681eabeb46f00e568ed3fb8347d9bcaef1f66f9 +size 95749650 diff --git a/4AA-large/train/TCLA-traj-state0.pdb b/4AA-large/train/TCLA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1d246e398dd2a6bc947f1363e244edd7ed94867f --- /dev/null +++ b/4AA-large/train/TCLA-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.532 1.110 0.796 1.00 0.00 H +ATOM 3 H3 THR A 1 2.679 1.456 -1.014 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 25 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 26 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 38 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 39 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 40 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 41 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 42 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 44 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 54 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT ALA A 4 15.665 9.037 0.012 1.00 0.00 O +TER 58 ALA A 4 +END diff --git a/4AA-large/train/TDAD-traj-arrays.npz b/4AA-large/train/TDAD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2efe125e20deaf9f4621f435a40d23a8457638b2 --- /dev/null +++ b/4AA-large/train/TDAD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f9f3d30951b71dbb442a0742a84bd1c38d55358bbac138b551b10bf49dc7eaa9 +size 85775206 diff --git a/4AA-large/train/TDAD-traj-state0.pdb b/4AA-large/train/TDAD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0a978ce59909b8f6de974087bd755c3d56701788 --- /dev/null +++ b/4AA-large/train/TDAD-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.531 1.111 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.684 1.453 -1.016 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 25 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 26 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 27 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 47 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 48 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 49 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 50 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 51 OXT ASP A 4 15.663 9.056 0.099 1.00 0.00 O +TER 52 ASP A 4 +END diff --git a/4AA-large/train/TDAE-traj-arrays.npz b/4AA-large/train/TDAE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f2941b8bb4a93f2913519f17df360d2ba3ea5393 --- /dev/null +++ b/4AA-large/train/TDAE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1483792a1c35ba78372c04b15c78f8c60249b700e526b713615ba53c70d9b068 +size 90792688 diff --git a/4AA-large/train/TDAE-traj-state0.pdb b/4AA-large/train/TDAE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f88197470a1fb3ea7e5bcd13a7477e709aded59d --- /dev/null +++ b/4AA-large/train/TDAE-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.529 1.117 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.693 1.452 -1.022 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 25 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 26 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 27 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 47 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 48 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 49 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 50 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 51 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 52 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT GLU A 4 15.665 9.050 0.067 1.00 0.00 O +TER 55 GLU A 4 +END diff --git a/4AA-large/train/TDDL-traj-arrays.npz b/4AA-large/train/TDDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a3d03e628096ae35e508a92dd7cece9137d8e79d --- /dev/null +++ b/4AA-large/train/TDDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:74a80bf1dbac998ba1764249e89e68a66242631ef6f0939ccd35a68616cd0c1d +size 100722232 diff --git a/4AA-large/train/TDDL-traj-state0.pdb b/4AA-large/train/TDDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dfacbb28b5dfe806b62cb357dc63a9ee22f5f889 --- /dev/null +++ b/4AA-large/train/TDDL-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.532 1.113 0.796 1.00 0.00 H +ATOM 3 H3 THR A 1 2.685 1.449 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 25 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 26 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 27 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 37 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 38 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 39 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 49 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 58 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT LEU A 4 15.667 9.066 0.040 1.00 0.00 O +TER 61 LEU A 4 +END diff --git a/4AA-large/train/TDEK-traj-arrays.npz b/4AA-large/train/TDEK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9f168407e0ede991b7b807f86ec833ccb83cf6f7 --- /dev/null +++ b/4AA-large/train/TDEK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:76a7e528a736a461bfd429fa1fea286ca52ae68797d12d2078bdc1668ecf9619 +size 110719698 diff --git a/4AA-large/train/TDEK-traj-state0.pdb b/4AA-large/train/TDEK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cea6fe5f502cbad6dceb27e443e930a2c573b0b0 --- /dev/null +++ b/4AA-large/train/TDEK-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.528 1.113 0.793 1.00 0.00 H +ATOM 3 H3 THR A 1 2.689 1.452 -1.019 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 25 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 26 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 27 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 37 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 38 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 39 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 40 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 41 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 42 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 56 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 58 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 59 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 60 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 61 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 62 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 63 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 64 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LYS A 4 15.666 9.052 0.049 1.00 0.00 O +TER 67 LYS A 4 +END diff --git a/4AA-large/train/TDTN-traj-arrays.npz b/4AA-large/train/TDTN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1349d2051169943b234b92ba3de080bd12933668 --- /dev/null +++ b/4AA-large/train/TDTN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:916cd10ac2322c2314a6850eab4102bdf0923cb52acabba8367cec08278cccb7 +size 95769692 diff --git a/4AA-large/train/TDTN-traj-state0.pdb b/4AA-large/train/TDTN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c8d1a45e2e2fc5bfa24c4c7e4ed43a5fffb2da57 --- /dev/null +++ b/4AA-large/train/TDTN-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.532 1.112 0.797 1.00 0.00 H +ATOM 3 H3 THR A 1 2.684 1.451 -1.016 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 25 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 26 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 27 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 35 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 36 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 37 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 38 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 39 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 40 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 41 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 51 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 52 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 53 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 54 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 55 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT ASN A 4 15.664 9.063 0.070 1.00 0.00 O +TER 58 ASN A 4 +END diff --git a/4AA-large/train/TDTP-traj-arrays.npz b/4AA-large/train/TDTP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a6c6d5873b81acc8295dcff847aed64ca3844599 --- /dev/null +++ b/4AA-large/train/TDTP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8e1203b35408bba682a490dfb98fce5e566e9caacc2b24c5eee926b55ac59c0d +size 95751082 diff --git a/4AA-large/train/TDTP-traj-state0.pdb b/4AA-large/train/TDTP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..688a3225877c20abf251d1a4abd4867b5adb43f7 --- /dev/null +++ b/4AA-large/train/TDTP-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.526 1.113 0.791 1.00 0.00 H +ATOM 3 H3 THR A 1 2.680 1.450 -1.014 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 25 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 26 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 27 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 35 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 36 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 37 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 38 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 39 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 40 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 41 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 45 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 46 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 47 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 48 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 49 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 50 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 51 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 52 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 53 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 54 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 55 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 56 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 57 OXT PRO A 4 15.665 7.080 1.227 1.00 0.00 O +TER 58 PRO A 4 +END diff --git a/4AA-large/train/TDVE-traj-arrays.npz b/4AA-large/train/TDVE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3194522b408399ff4ab139cec62e6a266208b345 --- /dev/null +++ b/4AA-large/train/TDVE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:50596451912a95313ba08961afbbe5616e9c8a60af3ca23854548eab0f102ef9 +size 100770866 diff --git a/4AA-large/train/TDVE-traj-state0.pdb b/4AA-large/train/TDVE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..be025e488fa668fd1f70c05b049920d2678c9845 --- /dev/null +++ b/4AA-large/train/TDVE-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.520 1.097 0.777 1.00 0.00 H +ATOM 3 H3 THR A 1 2.691 1.451 -1.019 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 25 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 26 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 27 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 36 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 37 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 38 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 39 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 42 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 55 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 56 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 57 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 58 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT GLU A 4 15.666 9.052 0.061 1.00 0.00 O +TER 61 GLU A 4 +END diff --git a/4AA-large/train/TECM-traj-arrays.npz b/4AA-large/train/TECM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..97f78e2c37a56c64e956776a927662a1888f9f76 --- /dev/null +++ b/4AA-large/train/TECM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:66e6d57d1041760cad0ebd28469ecf8626ef2f873732b0a25589ea80e9be8fc7 +size 100801964 diff --git a/4AA-large/train/TECM-traj-state0.pdb b/4AA-large/train/TECM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f3f06fb4d918320e5e1c39a2dff9256df2666ef3 --- /dev/null +++ b/4AA-large/train/TECM-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.683 1.452 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.531 1.112 0.795 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 40 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 41 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 53 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 54 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 55 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 56 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 57 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 58 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT MET A 4 15.666 9.050 0.053 1.00 0.00 O +TER 61 MET A 4 +END diff --git a/4AA-large/train/TEEP-traj-arrays.npz b/4AA-large/train/TEEP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e2e285b31144fddfca27a4f0f5eff2ae718f8d6d --- /dev/null +++ b/4AA-large/train/TEEP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b4177b04652c28c7774cd1cc25663d07d02ad8b37f9fb14514aa0b6899f70a45 +size 102379457 diff --git a/4AA-large/train/TEEP-traj-state0.pdb b/4AA-large/train/TEEP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ce36c5810d7864ab98025e4487cdd182ba5f96ae --- /dev/null +++ b/4AA-large/train/TEEP-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.683 1.451 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.531 1.110 0.794 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 40 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 41 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 42 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 43 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 44 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 45 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 49 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 50 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 51 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 52 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 53 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 54 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 55 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 56 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 57 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 58 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 59 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 60 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 61 OXT PRO A 4 15.666 7.080 1.225 1.00 0.00 O +TER 62 PRO A 4 +END diff --git a/4AA-large/train/TELG-traj-arrays.npz b/4AA-large/train/TELG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c3826d20e16a3efd4dde2adeece17a9e6378f896 --- /dev/null +++ b/4AA-large/train/TELG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:71bb404405ef3f5675642f977dcbbe0ef0bb0a24601f0720e2148147a4807600 +size 97451811 diff --git a/4AA-large/train/TELG-traj-state0.pdb b/4AA-large/train/TELG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d0bfa7da2e6c8c3df5f582aa06a90f16464e858a --- /dev/null +++ b/4AA-large/train/TELG-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.682 1.457 -1.015 1.00 0.00 H +ATOM 3 H3 THR A 1 2.528 1.107 0.790 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 42 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 43 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 44 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 45 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 46 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 48 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 56 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 57 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 58 OXT GLY A 4 15.647 9.046 -0.009 1.00 0.00 O +TER 59 GLY A 4 +END diff --git a/4AA-large/train/TEMA-traj-arrays.npz b/4AA-large/train/TEMA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..30765220e62fabb0a0e30950541198609d9e1986 --- /dev/null +++ b/4AA-large/train/TEMA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:299db517bbec7d54b3a692e4c0e005c2b717961c66208670c5ea4cce298dfc04 +size 99085065 diff --git a/4AA-large/train/TEMA-traj-state0.pdb b/4AA-large/train/TEMA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9c0f0755b7e1213dde8fd8e8718b2ece5e3f6576 --- /dev/null +++ b/4AA-large/train/TEMA-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.683 1.457 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.531 1.110 0.794 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 43 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 44 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 45 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 46 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 47 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 56 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ALA A 4 15.666 9.033 0.002 1.00 0.00 O +TER 60 ALA A 4 +END diff --git a/4AA-large/train/TERV-traj-arrays.npz b/4AA-large/train/TERV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..12a71bcb14bb8ec4f9ef377545e4c351fbd9e8d5 --- /dev/null +++ b/4AA-large/train/TERV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d884ac910fbc272ac7d53d07d743c90e557685bdfa0e909ab428c0c187fb424e +size 120666926 diff --git a/4AA-large/train/TERV-traj-state0.pdb b/4AA-large/train/TERV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b37afed0b602ddeb2ce9cb6cb5641073844ce944 --- /dev/null +++ b/4AA-large/train/TERV-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.685 1.453 -1.017 1.00 0.00 H +ATOM 3 H3 THR A 1 2.533 1.110 0.796 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 43 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 46 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 47 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 48 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 49 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 50 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 51 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 52 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 53 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 54 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 63 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 64 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 65 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 66 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 67 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 68 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 69 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 70 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT VAL A 4 15.667 9.051 0.040 1.00 0.00 O +TER 73 VAL A 4 +END diff --git a/4AA-large/train/TEVL-traj-arrays.npz b/4AA-large/train/TEVL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dc1730a03d95ec9cb90376b952bb6c4fab5cd28c --- /dev/null +++ b/4AA-large/train/TEVL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b16234b176a5e9011fda6284af68a3ad8b72f1c26f2d1aaf8b3866bf10e9aeb6 +size 112449428 diff --git a/4AA-large/train/TEVL-traj-state0.pdb b/4AA-large/train/TEVL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..85f1851231614a4ae4e6621a14114a03d56115d6 --- /dev/null +++ b/4AA-large/train/TEVL-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.528 1.112 0.792 1.00 0.00 H +ATOM 3 H3 THR A 1 2.686 1.452 -1.018 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 39 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 40 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 41 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 42 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 45 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 58 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 59 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 60 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 61 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 64 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT LEU A 4 15.666 9.062 0.052 1.00 0.00 O +TER 68 LEU A 4 +END diff --git a/4AA-large/train/TEVY-traj-arrays.npz b/4AA-large/train/TEVY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..487a07ce9deec20e1ea370367752d49a4c3c0cd7 --- /dev/null +++ b/4AA-large/train/TEVY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:182a476108851ddbb25a7cbde2f4ab0c3de2757f26c4bfbb47c99d07a16a6a93 +size 115750188 diff --git a/4AA-large/train/TEVY-traj-state0.pdb b/4AA-large/train/TEVY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3a7339104944facb9f1b161aaf5b0d77041492b2 --- /dev/null +++ b/4AA-large/train/TEVY-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.529 1.110 0.793 1.00 0.00 H +ATOM 3 H3 THR A 1 2.684 1.454 -1.016 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 39 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 40 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 41 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 42 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 45 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 56 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 57 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 58 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 59 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 60 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 61 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 62 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 63 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 64 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 65 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 66 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 67 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT TYR A 4 15.661 9.066 0.069 1.00 0.00 O +TER 70 TYR A 4 +END diff --git a/4AA-large/train/TFCG-traj-arrays.npz b/4AA-large/train/TFCG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9f11c9795245631df3cfce49fbc347c17a99387c --- /dev/null +++ b/4AA-large/train/TFCG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a76ac6231b584c75a6270e2788a3c75c6a0b77622ed94ca4e20549490fb91ab +size 92479539 diff --git a/4AA-large/train/TFCG-traj-state0.pdb b/4AA-large/train/TFCG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0f4f07b3860a40a6c1c72ea7070c68db816a3e8d --- /dev/null +++ b/4AA-large/train/TFCG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.667 1.454 -1.005 1.00 0.00 H +ATOM 3 H3 THR A 1 2.548 1.113 0.812 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 26 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 27 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 28 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 29 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 30 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 31 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 32 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 33 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 34 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 35 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 45 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 46 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.647 9.043 -0.007 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-large/train/TFET-traj-arrays.npz b/4AA-large/train/TFET-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f0858dcdb0eb080c43505d6a8bc552c53ad8411c --- /dev/null +++ b/4AA-large/train/TFET-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cd11a1e769c745de248bb74c7be6a3512f8254000878a0d2fef46013f14f6a87 +size 110737189 diff --git a/4AA-large/train/TFET-traj-state0.pdb b/4AA-large/train/TFET-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..872e4fd5fa7e1339ba009e3e26728c30c7401086 --- /dev/null +++ b/4AA-large/train/TFET-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.685 1.451 -1.017 1.00 0.00 H +ATOM 3 H3 THR A 1 2.527 1.113 0.792 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 26 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 27 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 28 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 29 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 30 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 31 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 32 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 33 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 34 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 35 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 45 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 46 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 47 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 48 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 49 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 50 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 58 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 59 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 60 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 61 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 62 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 63 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 64 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT THR A 4 15.667 9.042 0.024 1.00 0.00 O +TER 67 THR A 4 +END diff --git a/4AA-large/train/TFLG-traj-arrays.npz b/4AA-large/train/TFLG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b8a563754d1f15a4992e56947bdb2ade5b62ec3d --- /dev/null +++ b/4AA-large/train/TFLG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bd9cbbe4195e14b8cde50f5b3f2c6566c05ac9534bce81e99292fed1ad03977b +size 105796089 diff --git a/4AA-large/train/TFLG-traj-state0.pdb b/4AA-large/train/TFLG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..29d60ad54ccb85a0dff20056076236c77d77c60f --- /dev/null +++ b/4AA-large/train/TFLG-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.686 1.453 -1.018 1.00 0.00 H +ATOM 3 H3 THR A 1 2.527 1.110 0.790 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 26 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 27 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 28 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 29 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 30 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 31 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 32 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 33 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 34 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 35 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 47 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 48 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 49 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 50 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 53 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 61 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 62 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 63 OXT GLY A 4 15.647 9.047 -0.009 1.00 0.00 O +TER 64 GLY A 4 +END diff --git a/4AA-large/train/TFTL-traj-arrays.npz b/4AA-large/train/TFTL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..87e229d6677f0ad5b019ba39e9436a277a30562f --- /dev/null +++ b/4AA-large/train/TFTL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:deac365e2c447e0f914ae3106e05e8b798d49f4f2a6b6b438bee0bcfb3e21ee6 +size 117446677 diff --git a/4AA-large/train/TFTL-traj-state0.pdb b/4AA-large/train/TFTL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..265b3bd411c8902ba081b6c45a829bef5b6b9f04 --- /dev/null +++ b/4AA-large/train/TFTL-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.680 1.456 -1.014 1.00 0.00 H +ATOM 3 H3 THR A 1 2.530 1.112 0.794 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 26 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 27 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 28 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 29 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 30 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 31 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 32 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 33 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 34 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 35 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 44 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 45 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 46 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 47 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 48 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 49 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 61 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 62 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 63 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 64 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 67 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 68 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT LEU A 4 15.666 9.061 0.057 1.00 0.00 O +TER 71 LEU A 4 +END diff --git a/4AA-large/train/TGAK-traj-arrays.npz b/4AA-large/train/TGAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1da3a782da873342c95a255f5ea6e9f1d3c30b7b --- /dev/null +++ b/4AA-large/train/TGAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:94063a1360aa63ec577b1847c0916fa702798b01979902ea134de736583b190b +size 94081069 diff --git a/4AA-large/train/TGAK-traj-state0.pdb b/4AA-large/train/TGAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..437dc89be28d1b0da778c8ac268f6cf0d44be3a4 --- /dev/null +++ b/4AA-large/train/TGAK-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.526 1.112 0.790 1.00 0.00 H +ATOM 3 H3 THR A 1 2.691 1.454 -1.021 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N ALA A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H ALA A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA ALA A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA ALA A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB ALA A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 32 C ALA A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 33 O ALA A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 34 N LYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 35 H LYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 36 CA LYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 37 HA LYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 38 CB LYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 39 HB2 LYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 40 HB3 LYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 41 CG LYS A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 42 HG2 LYS A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 43 HG3 LYS A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 44 CD LYS A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 45 HD2 LYS A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 46 HD3 LYS A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 47 CE LYS A 4 17.947 6.424 -2.389 1.00 0.00 C +ATOM 48 HE2 LYS A 4 18.283 7.461 -2.380 1.00 0.00 H +ATOM 49 HE3 LYS A 4 18.302 5.920 -1.491 1.00 0.00 H +ATOM 50 NZ LYS A 4 18.484 5.745 -3.577 1.00 0.00 N +ATOM 51 HZ1 LYS A 4 18.156 6.212 -4.410 1.00 0.00 H +ATOM 52 HZ2 LYS A 4 19.494 5.771 -3.552 1.00 0.00 H +ATOM 53 HZ3 LYS A 4 18.173 4.784 -3.585 1.00 0.00 H +ATOM 54 C LYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 55 O LYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 56 OXT LYS A 4 15.601 9.146 0.063 1.00 0.00 O +TER 57 LYS A 4 +END diff --git a/4AA-large/train/TGAT-traj-arrays.npz b/4AA-large/train/TGAT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..455fcd4c3921b0a8a0cab11fea7266d7e95725f2 --- /dev/null +++ b/4AA-large/train/TGAT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:35d97c96b1d2a84d452b195c3bbf0a4ea2d944e2165ff9711da1f26dc9403ac8 +size 80746487 diff --git a/4AA-large/train/TGAT-traj-state0.pdb b/4AA-large/train/TGAT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..86e87c6797d10162e700a426a40b7376a8fceb82 --- /dev/null +++ b/4AA-large/train/TGAT-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.534 1.112 0.798 1.00 0.00 H +ATOM 3 H3 THR A 1 2.684 1.454 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N ALA A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H ALA A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA ALA A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA ALA A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB ALA A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 32 C ALA A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 33 O ALA A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 34 N THR A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 35 H THR A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 36 CA THR A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 37 HA THR A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 38 CB THR A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 39 HB THR A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 40 CG2 THR A 4 13.871 5.597 -1.244 1.00 0.00 C +ATOM 41 HG21 THR A 4 12.782 5.568 -1.271 1.00 0.00 H +ATOM 42 HG22 THR A 4 14.270 5.093 -2.125 1.00 0.00 H +ATOM 43 HG23 THR A 4 14.226 5.092 -0.346 1.00 0.00 H +ATOM 44 OG1 THR A 4 13.876 7.710 -2.411 1.00 0.00 O +ATOM 45 HG1 THR A 4 14.227 7.266 -3.187 1.00 0.00 H +ATOM 46 C THR A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 47 O THR A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 48 OXT THR A 4 15.603 9.136 0.037 1.00 0.00 O +TER 49 THR A 4 +END diff --git a/4AA-large/train/TGEA-traj-arrays.npz b/4AA-large/train/TGEA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..09667056419cd159c58632f643522cecbb0100ba --- /dev/null +++ b/4AA-large/train/TGEA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:34179cd253af8f4dfb18722ca2d6e90dc53830e54e5b0cb63e92e8fde3434ae4 +size 82341038 diff --git a/4AA-large/train/TGEA-traj-state0.pdb b/4AA-large/train/TGEA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..47136bac2dc15780d9d40cae8484b7201406ecc6 --- /dev/null +++ b/4AA-large/train/TGEA-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.688 1.453 -1.019 1.00 0.00 H +ATOM 3 H3 THR A 1 2.533 1.108 0.795 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N GLU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H GLU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA GLU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA GLU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB GLU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB2 GLU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 30 HB3 GLU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 31 CG GLU A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 32 HG2 GLU A 3 11.479 8.736 1.186 1.00 0.00 H +ATOM 33 HG3 GLU A 3 10.090 9.404 0.296 1.00 0.00 H +ATOM 34 CD GLU A 3 9.994 9.673 2.429 1.00 0.00 C +ATOM 35 OE1 GLU A 3 10.716 9.556 3.454 1.00 0.00 O +ATOM 36 OE2 GLU A 3 8.967 10.397 2.334 1.00 0.00 O +ATOM 37 C GLU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 38 O GLU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 39 N ALA A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 40 H ALA A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 41 CA ALA A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 42 HA ALA A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 43 CB ALA A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 44 HB1 ALA A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 45 HB2 ALA A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 46 HB3 ALA A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 47 C ALA A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 48 O ALA A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 49 OXT ALA A 4 15.601 9.132 0.007 1.00 0.00 O +TER 50 ALA A 4 +END diff --git a/4AA-large/train/TGEN-traj-arrays.npz b/4AA-large/train/TGEN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..33587f9722d963f5f25d57fd959441f5a6fae145 --- /dev/null +++ b/4AA-large/train/TGEN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4f032092b0a883c7f408cc8611ce9990b748fdbc004a3f58f74accc207ea63ca +size 89002138 diff --git a/4AA-large/train/TGEN-traj-state0.pdb b/4AA-large/train/TGEN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f77ed8c67ac88e803ef22d70bc85f79cef3034a9 --- /dev/null +++ b/4AA-large/train/TGEN-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.527 1.114 0.792 1.00 0.00 H +ATOM 3 H3 THR A 1 2.688 1.454 -1.020 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N GLU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H GLU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA GLU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA GLU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB GLU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB2 GLU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 30 HB3 GLU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 31 CG GLU A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 32 HG2 GLU A 3 11.479 8.736 1.186 1.00 0.00 H +ATOM 33 HG3 GLU A 3 10.090 9.404 0.296 1.00 0.00 H +ATOM 34 CD GLU A 3 9.994 9.673 2.429 1.00 0.00 C +ATOM 35 OE1 GLU A 3 10.716 9.556 3.454 1.00 0.00 O +ATOM 36 OE2 GLU A 3 8.967 10.397 2.334 1.00 0.00 O +ATOM 37 C GLU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 38 O GLU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 39 N ASN A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 40 H ASN A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 41 CA ASN A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 42 HA ASN A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 43 CB ASN A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 44 HB2 ASN A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 45 HB3 ASN A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 46 CG ASN A 4 15.863 7.067 -1.232 1.00 0.00 C +ATOM 47 OD1 ASN A 4 16.480 7.604 -0.315 1.00 0.00 O +ATOM 48 ND2 ASN A 4 16.468 6.477 -2.266 1.00 0.00 N +ATOM 49 HD21 ASN A 4 17.477 6.461 -2.315 1.00 0.00 H +ATOM 50 HD22 ASN A 4 15.914 6.050 -2.994 1.00 0.00 H +ATOM 51 C ASN A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 52 O ASN A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 53 OXT ASN A 4 15.599 9.163 0.056 1.00 0.00 O +TER 54 ASN A 4 +END diff --git a/4AA-large/train/TGGI-traj-arrays.npz b/4AA-large/train/TGGI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5cdbc3b4ae586eb569449b7790caa6e863abd363 --- /dev/null +++ b/4AA-large/train/TGGI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ae1b37d6cf37538753f94d57d436ecd3b58f5b331610af851ec98dc34dea55b0 +size 84097801 diff --git a/4AA-large/train/TGGI-traj-state0.pdb b/4AA-large/train/TGGI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f2ec972490c0d88f3d51d29d8d1fdebdad8a8141 --- /dev/null +++ b/4AA-large/train/TGGI-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.691 1.450 -1.021 1.00 0.00 H +ATOM 3 H3 THR A 1 2.533 1.111 0.797 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 29 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 30 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 31 N ILE A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 32 H ILE A 4 11.871 8.599 0.000 1.00 0.00 H +ATOM 33 CA ILE A 4 13.796 7.708 0.000 1.00 0.00 C +ATOM 34 HA ILE A 4 14.160 7.194 0.890 1.00 0.00 H +ATOM 35 CB ILE A 4 14.304 6.989 -1.245 1.00 0.00 C +ATOM 36 HB ILE A 4 13.941 5.961 -1.246 1.00 0.00 H +ATOM 37 CG2 ILE A 4 13.796 7.708 -2.490 1.00 0.00 C +ATOM 38 HG21 ILE A 4 14.159 8.736 -2.491 1.00 0.00 H +ATOM 39 HG22 ILE A 4 14.159 7.194 -3.381 1.00 0.00 H +ATOM 40 HG23 ILE A 4 12.706 7.708 -2.491 1.00 0.00 H +ATOM 41 CG1 ILE A 4 15.829 6.989 -1.245 1.00 0.00 C +ATOM 42 HG12 ILE A 4 16.193 8.016 -1.245 1.00 0.00 H +ATOM 43 HG13 ILE A 4 16.193 6.475 -0.355 1.00 0.00 H +ATOM 44 CD1 ILE A 4 16.338 6.270 -2.490 1.00 0.00 C +ATOM 45 HD11 ILE A 4 15.975 6.783 -3.381 1.00 0.00 H +ATOM 46 HD12 ILE A 4 17.428 6.270 -2.491 1.00 0.00 H +ATOM 47 HD13 ILE A 4 15.975 5.242 -2.491 1.00 0.00 H +ATOM 48 C ILE A 4 14.344 9.128 0.000 1.00 0.00 C +ATOM 49 O ILE A 4 13.581 10.091 0.000 1.00 0.00 O +ATOM 50 OXT ILE A 4 15.631 9.080 0.071 1.00 0.00 O +TER 51 ILE A 4 +END diff --git a/4AA-large/train/TGRE-traj-arrays.npz b/4AA-large/train/TGRE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..06df896b21bf6d2146384ae387a7bde2d7f3e1cc --- /dev/null +++ b/4AA-large/train/TGRE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e6595eca8be5684cd50748efe2082aff6fe9c2eb90a012a366c00e7869c6e8cd +size 105624857 diff --git a/4AA-large/train/TGRE-traj-state0.pdb b/4AA-large/train/TGRE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c2137f559f70116eae69f844fb198ae64192eb83 --- /dev/null +++ b/4AA-large/train/TGRE-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.524 1.115 0.790 1.00 0.00 H +ATOM 3 H3 THR A 1 2.691 1.454 -1.021 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N ARG A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H ARG A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA ARG A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA ARG A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB ARG A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB2 ARG A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 30 HB3 ARG A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 31 CG ARG A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 32 HG2 ARG A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 33 HG3 ARG A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 34 CD ARG A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 35 HD2 ARG A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 36 HD3 ARG A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 37 NE ARG A 3 10.644 11.019 2.424 1.00 0.00 N +ATOM 38 HE ARG A 3 11.252 11.259 1.655 1.00 0.00 H +ATOM 39 CZ ARG A 3 10.457 11.915 3.389 1.00 0.00 C +ATOM 40 NH1 ARG A 3 9.670 11.672 4.434 1.00 0.00 N +ATOM 41 HH11 ARG A 3 9.195 10.784 4.509 1.00 0.00 H +ATOM 42 HH12 ARG A 3 9.552 12.376 5.148 1.00 0.00 H +ATOM 43 NH2 ARG A 3 11.085 13.083 3.287 1.00 0.00 N +ATOM 44 HH21 ARG A 3 11.681 13.264 2.492 1.00 0.00 H +ATOM 45 HH22 ARG A 3 10.962 13.783 4.004 1.00 0.00 H +ATOM 46 C ARG A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 47 O ARG A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 48 N GLU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 49 H GLU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 50 CA GLU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 51 HA GLU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 52 CB GLU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 53 HB2 GLU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 54 HB3 GLU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 55 CG GLU A 4 15.850 7.088 -1.195 1.00 0.00 C +ATOM 56 HG2 GLU A 4 16.187 8.125 -1.186 1.00 0.00 H +ATOM 57 HG3 GLU A 4 16.206 6.583 -0.296 1.00 0.00 H +ATOM 58 CD GLU A 4 16.409 6.382 -2.429 1.00 0.00 C +ATOM 59 OE1 GLU A 4 16.607 7.087 -3.454 1.00 0.00 O +ATOM 60 OE2 GLU A 4 16.631 5.146 -2.334 1.00 0.00 O +ATOM 61 C GLU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 62 O GLU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 63 OXT GLU A 4 15.602 9.150 0.043 1.00 0.00 O +TER 64 GLU A 4 +END diff --git a/4AA-large/train/TGSR-traj-arrays.npz b/4AA-large/train/TGSR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9f1c67910cf0ef217255a388c24e6ef9760bd8a6 --- /dev/null +++ b/4AA-large/train/TGSR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e8afb716940961ba04b0e7e572df1a43ecbe85cf7068f519e7b5e71efa20f7be +size 99077457 diff --git a/4AA-large/train/TGSR-traj-state0.pdb b/4AA-large/train/TGSR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6b69daff8694c360e03a2ca3d2d96d0c8dcd3331 --- /dev/null +++ b/4AA-large/train/TGSR-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.690 1.458 -1.020 1.00 0.00 H +ATOM 3 H3 THR A 1 2.530 1.109 0.793 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N SER A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H SER A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA SER A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA SER A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB SER A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB2 SER A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 30 HB3 SER A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 31 OG SER A 3 10.361 8.797 1.197 1.00 0.00 O +ATOM 32 HG SER A 3 10.108 9.303 1.973 1.00 0.00 H +ATOM 33 C SER A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 34 O SER A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 35 N ARG A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 36 H ARG A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 37 CA ARG A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 38 HA ARG A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 39 CB ARG A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 40 HB2 ARG A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 41 HB3 ARG A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 42 CG ARG A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 43 HG2 ARG A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 44 HG3 ARG A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 45 CD ARG A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 46 HD2 ARG A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 47 HD3 ARG A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 48 NE ARG A 4 17.903 6.403 -2.425 1.00 0.00 N +ATOM 49 HE ARG A 4 18.378 6.853 -1.655 1.00 0.00 H +ATOM 50 CZ ARG A 4 18.636 5.855 -3.389 1.00 0.00 C +ATOM 51 NH1 ARG A 4 18.083 5.245 -4.434 1.00 0.00 N +ATOM 52 HH11 ARG A 4 17.078 5.189 -4.509 1.00 0.00 H +ATOM 53 HH12 ARG A 4 18.672 4.840 -5.148 1.00 0.00 H +ATOM 54 NH2 ARG A 4 19.960 5.930 -3.287 1.00 0.00 N +ATOM 55 HH21 ARG A 4 20.376 6.394 -2.492 1.00 0.00 H +ATOM 56 HH22 ARG A 4 20.543 5.523 -4.004 1.00 0.00 H +ATOM 57 C ARG A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 58 O ARG A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 59 OXT ARG A 4 15.601 9.148 0.060 1.00 0.00 O +TER 60 ARG A 4 +END diff --git a/4AA-large/train/TGWP-traj-arrays.npz b/4AA-large/train/TGWP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..56dda40b0b2964b7a0cefef2e1ef276201e092eb --- /dev/null +++ b/4AA-large/train/TGWP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:95d94beea11ce6b7985142d3e733554ac27a20b75d32dfa0aeed1bf7bf5d5dc3 +size 103907926 diff --git a/4AA-large/train/TGWP-traj-state0.pdb b/4AA-large/train/TGWP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef815cd51a6004fabcf0fb1e57a2ea8aef698cd9 --- /dev/null +++ b/4AA-large/train/TGWP-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.528 1.114 0.793 1.00 0.00 H +ATOM 3 H3 THR A 1 2.691 1.452 -1.021 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N TRP A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H TRP A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA TRP A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA TRP A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB TRP A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB2 TRP A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 30 HB3 TRP A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 31 CG TRP A 3 10.330 8.898 1.321 1.00 0.00 C +ATOM 32 CD1 TRP A 3 10.142 9.801 2.293 1.00 0.00 C +ATOM 33 HD1 TRP A 3 9.490 9.567 3.135 1.00 0.00 H +ATOM 34 NE1 TRP A 3 10.916 10.953 1.950 1.00 0.00 N +ATOM 35 HE1 TRP A 3 10.977 11.802 2.493 1.00 0.00 H +ATOM 36 CE2 TRP A 3 11.534 10.729 0.817 1.00 0.00 C +ATOM 37 CZ2 TRP A 3 12.394 11.586 0.120 1.00 0.00 C +ATOM 38 HZ2 TRP A 3 12.616 12.577 0.517 1.00 0.00 H +ATOM 39 CH2 TRP A 3 12.917 11.091 -1.069 1.00 0.00 C +ATOM 40 HH2 TRP A 3 13.593 11.704 -1.664 1.00 0.00 H +ATOM 41 CZ3 TRP A 3 12.601 9.853 -1.505 1.00 0.00 C +ATOM 42 HZ3 TRP A 3 13.020 9.480 -2.440 1.00 0.00 H +ATOM 43 CE3 TRP A 3 11.732 9.006 -0.786 1.00 0.00 C +ATOM 44 HE3 TRP A 3 11.499 8.013 -1.168 1.00 0.00 H +ATOM 45 CD2 TRP A 3 11.205 9.506 0.412 1.00 0.00 C +ATOM 46 C TRP A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 47 O TRP A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 48 N PRO A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 49 CD PRO A 4 11.675 9.035 0.000 1.00 0.00 C +ATOM 50 HD2 PRO A 4 11.365 9.286 1.014 1.00 0.00 H +ATOM 51 HD3 PRO A 4 10.800 8.999 -0.649 1.00 0.00 H +ATOM 52 CG PRO A 4 12.736 9.958 -0.522 1.00 0.00 C +ATOM 53 HG2 PRO A 4 12.681 10.904 0.016 1.00 0.00 H +ATOM 54 HG3 PRO A 4 12.584 10.136 -1.586 1.00 0.00 H +ATOM 55 CB PRO A 4 14.053 9.260 -0.276 1.00 0.00 C +ATOM 56 HB2 PRO A 4 14.543 9.713 0.586 1.00 0.00 H +ATOM 57 HB3 PRO A 4 14.688 9.370 -1.155 1.00 0.00 H +ATOM 58 CA PRO A 4 13.786 7.753 0.000 1.00 0.00 C +ATOM 59 HA PRO A 4 14.190 7.262 -0.886 1.00 0.00 H +ATOM 60 C PRO A 4 14.340 7.082 1.248 1.00 0.00 C +ATOM 61 O PRO A 4 13.584 6.558 2.064 1.00 0.00 O +ATOM 62 OXT PRO A 4 15.626 7.172 1.228 1.00 0.00 O +TER 63 PRO A 4 +END diff --git a/4AA-large/train/THIT-traj-arrays.npz b/4AA-large/train/THIT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dd7d5a9cc4bbb596f84519156b42abbacccb624f --- /dev/null +++ b/4AA-large/train/THIT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5590153c94c421adfd72501ed691a141b0ee9308378e8fa1ce93085267c88a55 +size 112420755 diff --git a/4AA-large/train/THIT-traj-state0.pdb b/4AA-large/train/THIT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6dd27efa0139b0cc688386db36643d495b4fc05e --- /dev/null +++ b/4AA-large/train/THIT-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.687 1.449 -1.018 1.00 0.00 H +ATOM 3 H3 THR A 1 2.529 1.109 0.793 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 26 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 27 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 28 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 29 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 30 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 31 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 32 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 39 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 40 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 41 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 42 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 43 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 44 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 45 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 46 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 47 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 48 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 49 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 50 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 51 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 59 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 60 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 61 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 62 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 63 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 64 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 65 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT THR A 4 15.667 9.041 0.029 1.00 0.00 O +TER 68 THR A 4 +END diff --git a/4AA-large/train/THLI-traj-arrays.npz b/4AA-large/train/THLI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ccbf96aa32a4d7afe4506d4d1358bb7cf2f16300 --- /dev/null +++ b/4AA-large/train/THLI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5a2e5987ecdba5a1c7c5b72b8e2ccd9d770385ad8babd10af666f910ca32a276 +size 120752915 diff --git a/4AA-large/train/THLI-traj-state0.pdb b/4AA-large/train/THLI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5588453d95c4bf105e9ca11a2601ca911e816333 --- /dev/null +++ b/4AA-large/train/THLI-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.693 1.448 -1.022 1.00 0.00 H +ATOM 3 H3 THR A 1 2.528 1.113 0.792 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 26 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 27 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 28 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 29 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 30 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 31 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 32 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 58 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 59 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 60 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 61 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 62 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 63 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 64 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 65 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 66 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 67 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 68 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 69 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 70 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ILE A 4 15.666 9.056 0.061 1.00 0.00 O +TER 73 ILE A 4 +END diff --git a/4AA-large/train/THWT-traj-arrays.npz b/4AA-large/train/THWT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..72106324134b4a646612a93f90b51d58eb66589d --- /dev/null +++ b/4AA-large/train/THWT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:df992e5cc36e18464331151b6e93e9be8466e3699cf783ccbdc8b8229224d688 +size 120679823 diff --git a/4AA-large/train/THWT-traj-state0.pdb b/4AA-large/train/THWT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..92235b12c70c2e7886bb9cc1887cd1117dc4a873 --- /dev/null +++ b/4AA-large/train/THWT-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.530 1.112 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.676 1.460 -1.012 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 26 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 27 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 28 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 29 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 30 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 31 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 32 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 42 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 43 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 44 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 45 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 46 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 47 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 48 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 49 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 50 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 51 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 52 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 53 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 54 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 55 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 56 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 64 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 65 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 66 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 67 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 68 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 69 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 70 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT THR A 4 15.669 9.039 0.037 1.00 0.00 O +TER 73 THR A 4 +END diff --git a/4AA-large/train/TICQ-traj-arrays.npz b/4AA-large/train/TICQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a18eadcaffd69cc9ef7117663b501050b955ccc1 --- /dev/null +++ b/4AA-large/train/TICQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a7848e9a0d6fbcae31dca525a0e1d547c71645e67bf4b3697b87215af85b0a40 +size 107440023 diff --git a/4AA-large/train/TICQ-traj-state0.pdb b/4AA-large/train/TICQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9eb620c6e37f5b3539bcc4fc3fb6d0fa42030811 --- /dev/null +++ b/4AA-large/train/TICQ-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.670 1.454 -1.007 1.00 0.00 H +ATOM 3 H3 THR A 1 2.542 1.115 0.808 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 22 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 23 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 24 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 25 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 26 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 27 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 28 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 29 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 30 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 31 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 32 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 33 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 34 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 44 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 45 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 57 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 58 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 59 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 60 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 61 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 62 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT GLN A 4 15.665 9.052 0.059 1.00 0.00 O +TER 65 GLN A 4 +END diff --git a/4AA-large/train/TIEA-traj-arrays.npz b/4AA-large/train/TIEA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6f55a2da61a56664f2da318d1c71cdcb191ac6ba --- /dev/null +++ b/4AA-large/train/TIEA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eb58efd8d6f648bbaa62f46e7a8e66b3fa55410f066ba1ff66d877d2ca6ca224 +size 102377898 diff --git a/4AA-large/train/TIEA-traj-state0.pdb b/4AA-large/train/TIEA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f2d9c4739f55feece6e6f15abd204d75566960fd --- /dev/null +++ b/4AA-large/train/TIEA-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.678 1.449 -1.013 1.00 0.00 H +ATOM 3 H3 THR A 1 2.534 1.112 0.798 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 22 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 23 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 24 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 25 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 26 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 27 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 28 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 29 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 30 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 31 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 32 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 33 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 34 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 44 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 45 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 46 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 47 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 48 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 49 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 58 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ALA A 4 15.666 9.034 0.007 1.00 0.00 O +TER 62 ALA A 4 +END diff --git a/4AA-large/train/TIKS-traj-arrays.npz b/4AA-large/train/TIKS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c254df8ddd074483c67d43882e245389c966d3c4 --- /dev/null +++ b/4AA-large/train/TIKS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:02145ea5a077c0a2b676ab116a827516dc50eeee3eff8bf0629c1f99debab0c2 +size 115697787 diff --git a/4AA-large/train/TIKS-traj-state0.pdb b/4AA-large/train/TIKS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f16d76d8bac193077159c8c4bfe61ced7a58e5c --- /dev/null +++ b/4AA-large/train/TIKS-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.530 1.107 0.792 1.00 0.00 H +ATOM 3 H3 THR A 1 2.678 1.456 -1.013 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 22 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 23 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 24 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 25 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 26 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 27 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 28 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 29 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 30 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 31 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 32 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 33 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 34 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 50 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 51 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 52 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 53 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 54 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 55 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 56 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 66 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 67 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT SER A 4 15.666 9.049 0.030 1.00 0.00 O +TER 70 SER A 4 +END diff --git a/4AA-large/train/TIQC-traj-arrays.npz b/4AA-large/train/TIQC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..52bad92925a5ef38085e437cb76bb9f06756c963 --- /dev/null +++ b/4AA-large/train/TIQC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c4f282d2de1f87c0ee497a672327ed1cd9194de16bebc1550157e35a4b2ab6d1 +size 107383311 diff --git a/4AA-large/train/TIQC-traj-state0.pdb b/4AA-large/train/TIQC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d92bb893d9e91f59eb88cba821d013ca0b39954c --- /dev/null +++ b/4AA-large/train/TIQC-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.683 1.450 -1.015 1.00 0.00 H +ATOM 3 H3 THR A 1 2.534 1.108 0.797 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 22 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 23 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 24 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 25 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 26 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 27 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 28 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 29 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 30 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 31 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 32 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 33 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 34 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 47 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 48 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 49 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 50 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 51 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 61 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 62 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT CYS A 4 15.666 9.045 0.029 1.00 0.00 O +TER 65 CYS A 4 +END diff --git a/4AA-large/train/TKAA-traj-arrays.npz b/4AA-large/train/TKAA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3cc02474c823ece7d0287b73867cd38173767997 --- /dev/null +++ b/4AA-large/train/TKAA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:94ce38cc84875e290ff9c3676cd655c3adf7419ba48b808a966138c4a325c675 +size 99167332 diff --git a/4AA-large/train/TKAA-traj-state0.pdb b/4AA-large/train/TKAA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d4156559c52c333b0917281ef3be82768a6bc3a4 --- /dev/null +++ b/4AA-large/train/TKAA-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.531 1.111 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.684 1.454 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 46 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 56 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ALA A 4 15.666 9.031 0.021 1.00 0.00 O +TER 60 ALA A 4 +END diff --git a/4AA-large/train/TKAE-traj-arrays.npz b/4AA-large/train/TKAE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f869d05b6f6337c3121f9bb3e7e3d8e630f2d811 --- /dev/null +++ b/4AA-large/train/TKAE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b24849d1a68cd92f6961fd54b92d0afa78e729f1b5578f94bdbdd0a6a55a56e5 +size 107490042 diff --git a/4AA-large/train/TKAE-traj-state0.pdb b/4AA-large/train/TKAE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9d2856115f659778497dee25166d64348e581660 --- /dev/null +++ b/4AA-large/train/TKAE-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.527 1.112 0.792 1.00 0.00 H +ATOM 3 H3 THR A 1 2.688 1.457 -1.019 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 46 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 59 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 60 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 61 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 62 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT GLU A 4 15.665 9.050 0.067 1.00 0.00 O +TER 65 GLU A 4 +END diff --git a/4AA-large/train/TKFE-traj-arrays.npz b/4AA-large/train/TKFE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..27bdfb79ce93a36981f4688ed095a8c84d9d69e4 --- /dev/null +++ b/4AA-large/train/TKFE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:43f067085357f2fe5a98f38c021d86cd94d584f4fb530b8618d41c694fcf5dc6 +size 124052382 diff --git a/4AA-large/train/TKFE-traj-state0.pdb b/4AA-large/train/TKFE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..90adffc3f600988bbc7fcb78d070e525fcb01dfb --- /dev/null +++ b/4AA-large/train/TKFE-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.532 1.107 0.794 1.00 0.00 H +ATOM 3 H3 THR A 1 2.685 1.450 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 47 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 48 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 49 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 50 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 51 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 52 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 53 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 54 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 55 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 56 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 57 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 67 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 68 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 69 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 70 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 71 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 72 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT GLU A 4 15.667 9.054 0.029 1.00 0.00 O +TER 75 GLU A 4 +END diff --git a/4AA-large/train/TKFV-traj-arrays.npz b/4AA-large/train/TKFV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e162f02434d891e23e9793391bcfde7edd1feb46 --- /dev/null +++ b/4AA-large/train/TKFV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3792e9fd5abb130911e9b89511e9f2efac524d3263d6d411f3ef45cacca683e4 +size 125696526 diff --git a/4AA-large/train/TKFV-traj-state0.pdb b/4AA-large/train/TKFV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0fac153f13185b06cefcea33addd8f3c47bba1d0 --- /dev/null +++ b/4AA-large/train/TKFV-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.540 1.114 0.805 1.00 0.00 H +ATOM 3 H3 THR A 1 2.679 1.446 -1.013 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 47 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 48 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 49 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 50 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 51 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 52 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 53 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 54 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 55 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 56 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 57 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 66 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 67 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 68 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 69 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 70 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 71 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 72 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 73 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT VAL A 4 15.668 9.053 0.025 1.00 0.00 O +TER 76 VAL A 4 +END diff --git a/4AA-large/train/TKGM-traj-arrays.npz b/4AA-large/train/TKGM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..535b205c883f5a2e7969f6e3487db7274c587618 --- /dev/null +++ b/4AA-large/train/TKGM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:866f21431b7ed8e5c6ef777fa7b5e32544dc457f229f561687b43ec02450ff63 +size 105834086 diff --git a/4AA-large/train/TKGM-traj-state0.pdb b/4AA-large/train/TKGM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..22c4bb715fe746fee32b255eb66bff662b33dfb2 --- /dev/null +++ b/4AA-large/train/TKGM-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.530 1.113 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.690 1.448 -1.019 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 44 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 45 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 46 N MET A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 47 H MET A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 48 CA MET A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 49 HA MET A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 50 CB MET A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 51 HB2 MET A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 52 HB3 MET A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 53 CG MET A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 54 HG2 MET A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 55 HG3 MET A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 56 SD MET A 4 16.565 6.068 -2.652 1.00 0.00 S +ATOM 57 CE MET A 4 18.310 6.226 -2.341 1.00 0.00 C +ATOM 58 HE1 MET A 4 18.557 5.741 -1.397 1.00 0.00 H +ATOM 59 HE2 MET A 4 18.868 5.753 -3.149 1.00 0.00 H +ATOM 60 HE3 MET A 4 18.576 7.282 -2.287 1.00 0.00 H +ATOM 61 C MET A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 62 O MET A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 63 OXT MET A 4 15.694 8.979 0.060 1.00 0.00 O +TER 64 MET A 4 +END diff --git a/4AA-large/train/TKID-traj-arrays.npz b/4AA-large/train/TKID-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1710ba782dfc3a432df98404a43fc53dfeab8ae4 --- /dev/null +++ b/4AA-large/train/TKID-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:55ec68a843ba1f42f1526be7e2c9c6da22fca4693b4d4003cecbc0d7b03a168a +size 117430841 diff --git a/4AA-large/train/TKID-traj-state0.pdb b/4AA-large/train/TKID-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c8d937e0a404a7d3f4bc7ecfd93d4f17ae6645b7 --- /dev/null +++ b/4AA-large/train/TKID-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.531 1.111 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.680 1.451 -1.014 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 44 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 45 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 46 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 47 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 48 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 49 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 50 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 51 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 52 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 53 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 54 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 55 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 56 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 66 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 67 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 68 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ASP A 4 15.664 9.059 0.089 1.00 0.00 O +TER 71 ASP A 4 +END diff --git a/4AA-large/train/TKIE-traj-arrays.npz b/4AA-large/train/TKIE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..60de655dbdea31404459e7e91b7644f98bb5851f --- /dev/null +++ b/4AA-large/train/TKIE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:83c44ccad989bae3c69fbcbb132876703bc292d38bf90fe10527832edc5e0853 +size 122432887 diff --git a/4AA-large/train/TKIE-traj-state0.pdb b/4AA-large/train/TKIE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c597c038b30dc422862d7680e1186ee6aa79f50 --- /dev/null +++ b/4AA-large/train/TKIE-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.689 1.448 -1.019 1.00 0.00 H +ATOM 3 H3 THR A 1 2.533 1.116 0.799 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 44 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 45 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 46 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 47 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 48 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 49 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 50 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 51 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 52 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 53 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 54 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 55 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 56 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 66 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 67 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 68 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 69 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 70 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 71 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT GLU A 4 15.666 9.053 0.058 1.00 0.00 O +TER 74 GLU A 4 +END diff --git a/4AA-large/train/TKRK-traj-arrays.npz b/4AA-large/train/TKRK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0ea0c2328627eb5f09a4d47a7c008a0ad0590bb0 --- /dev/null +++ b/4AA-large/train/TKRK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:38c7df567d760fe1aacdea8cc10333bd7854354f0341ce9a1deb659087d29040 +size 142332007 diff --git a/4AA-large/train/TKRK-traj-state0.pdb b/4AA-large/train/TKRK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e4738960d8da25d3f7ebe5321ab1ba9723cc7a74 --- /dev/null +++ b/4AA-large/train/TKRK-traj-state0.pdb @@ -0,0 +1,88 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.678 1.454 -1.013 1.00 0.00 H +ATOM 3 H3 THR A 1 2.531 1.112 0.796 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 53 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 54 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 55 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 56 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 57 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 58 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 59 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 60 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 61 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 71 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 72 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 73 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 74 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 75 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 76 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 77 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 78 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 79 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 80 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 81 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 82 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 83 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 84 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 85 OXT LYS A 4 15.666 9.051 0.040 1.00 0.00 O +TER 86 LYS A 4 +END diff --git a/4AA-large/train/TKSD-traj-arrays.npz b/4AA-large/train/TKSD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..35d9b94418bcbb4721e361ee7601470fd5a8ecec --- /dev/null +++ b/4AA-large/train/TKSD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fd29e78b4faf96f3d609d7d004998f918e979192c1c260685dff9f9d721b72a2 +size 104127886 diff --git a/4AA-large/train/TKSD-traj-state0.pdb b/4AA-large/train/TKSD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..901cee39abdd21b1df7c034b11560d0b06519a62 --- /dev/null +++ b/4AA-large/train/TKSD-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.529 1.111 0.793 1.00 0.00 H +ATOM 3 H3 THR A 1 2.681 1.454 -1.015 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 47 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 48 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 58 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 59 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 60 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT ASP A 4 15.663 9.058 0.094 1.00 0.00 O +TER 63 ASP A 4 +END diff --git a/4AA-large/train/TKSR-traj-arrays.npz b/4AA-large/train/TKSR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c93ec16976734560c3cde703213bc3c54e07e1a5 --- /dev/null +++ b/4AA-large/train/TKSR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb3d55d0f5eee7d011654a5fec625dff7f10348aa55c8e9ba767924709c768f2 +size 124147139 diff --git a/4AA-large/train/TKSR-traj-state0.pdb b/4AA-large/train/TKSR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..77ba269ce23472eb9df28d0c2e81ab9448531195 --- /dev/null +++ b/4AA-large/train/TKSR-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.658 1.443 -0.998 1.00 0.00 H +ATOM 3 H3 THR A 1 2.554 1.121 0.823 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 47 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 48 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 64 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 65 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 66 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 67 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 68 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 69 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 70 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 71 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 72 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT ARG A 4 15.665 9.051 0.060 1.00 0.00 O +TER 75 ARG A 4 +END diff --git a/4AA-large/train/TKTF-traj-arrays.npz b/4AA-large/train/TKTF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..262645cc1225a87a4b385a1231684b1eaf98fbf3 --- /dev/null +++ b/4AA-large/train/TKTF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:018e311181a4ff8f15fa78685f355780f2f32d47a5f702037318c280868a568b +size 122434192 diff --git a/4AA-large/train/TKTF-traj-state0.pdb b/4AA-large/train/TKTF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ad393d7153e3ffc8bf51eb174ffd63334a0d5558 --- /dev/null +++ b/4AA-large/train/TKTF-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.693 1.450 -1.022 1.00 0.00 H +ATOM 3 H3 THR A 1 2.517 1.103 0.776 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 45 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 46 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 47 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 48 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 49 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 50 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 51 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 61 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 62 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 63 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 64 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 65 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 66 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 67 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 68 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 69 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 70 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 71 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT PHE A 4 15.661 9.061 0.079 1.00 0.00 O +TER 74 PHE A 4 +END diff --git a/4AA-large/train/TKTS-traj-arrays.npz b/4AA-large/train/TKTS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..53e9bf30543441d1d75b9001d9fb04d74d79b8db --- /dev/null +++ b/4AA-large/train/TKTS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2ddff2944f89c28f4fcc399be218207521f3d990507ac02ada591cdeeff20a02 +size 107463389 diff --git a/4AA-large/train/TKTS-traj-state0.pdb b/4AA-large/train/TKTS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..57408419245382b1a92cec492d889c5f77f88c73 --- /dev/null +++ b/4AA-large/train/TKTS-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.679 1.451 -1.013 1.00 0.00 H +ATOM 3 H3 THR A 1 2.532 1.111 0.796 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 45 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 46 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 47 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 48 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 49 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 50 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 51 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 61 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 62 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT SER A 4 15.666 9.047 0.050 1.00 0.00 O +TER 65 SER A 4 +END diff --git a/4AA-large/train/TLAT-traj-arrays.npz b/4AA-large/train/TLAT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ddb5f4f8c2ccff6748addd71eab76946814c506f --- /dev/null +++ b/4AA-large/train/TLAT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:54f2f714fd92491428f080554c0543ebda6f5379b8bb1d8b5c09bad4cbb988b9 +size 100793706 diff --git a/4AA-large/train/TLAT-traj-state0.pdb b/4AA-large/train/TLAT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6b3bc4bc40c6c48ea699ef6ca846ad8630b33ec0 --- /dev/null +++ b/4AA-large/train/TLAT-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.531 1.109 0.794 1.00 0.00 H +ATOM 3 H3 THR A 1 2.677 1.451 -1.013 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 52 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 53 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 54 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 55 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 56 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 57 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 58 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT THR A 4 15.667 9.038 0.037 1.00 0.00 O +TER 61 THR A 4 +END diff --git a/4AA-large/train/TLCA-traj-arrays.npz b/4AA-large/train/TLCA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..372577be2bcf187da9d5a631c9c9b2eeb88ff035 --- /dev/null +++ b/4AA-large/train/TLCA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1e2db6ca44fadcdad1dd52ddeeadf35800d10fe4e88bba5c82da2325e298369a +size 95759152 diff --git a/4AA-large/train/TLCA-traj-state0.pdb b/4AA-large/train/TLCA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..09330c8892a7d6bdd5912ccbbfbf575790dd9dfd --- /dev/null +++ b/4AA-large/train/TLCA-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.686 1.452 -1.017 1.00 0.00 H +ATOM 3 H3 THR A 1 2.535 1.111 0.799 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 44 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 45 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 54 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT ALA A 4 15.666 9.033 0.014 1.00 0.00 O +TER 58 ALA A 4 +END diff --git a/4AA-large/train/TLNC-traj-arrays.npz b/4AA-large/train/TLNC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4e724196e3471bfccc4404f72361c4ad0a983233 --- /dev/null +++ b/4AA-large/train/TLNC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:332ee1ec02987c72ad09d9bc9b88882776c95ed87bc89197616e437007b3cf31 +size 102396472 diff --git a/4AA-large/train/TLNC-traj-state0.pdb b/4AA-large/train/TLNC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..da71482a788393cde5b646d0aad6ae08be03f40e --- /dev/null +++ b/4AA-large/train/TLNC-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.682 1.451 -1.015 1.00 0.00 H +ATOM 3 H3 THR A 1 2.534 1.109 0.797 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 44 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 45 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 46 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 47 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 48 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 58 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 59 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT CYS A 4 15.666 9.048 0.034 1.00 0.00 O +TER 62 CYS A 4 +END diff --git a/4AA-large/train/TLRT-traj-arrays.npz b/4AA-large/train/TLRT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f02eab337e93ff460ff52559ad5ba0cc2e2acdb1 --- /dev/null +++ b/4AA-large/train/TLRT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:46afcfa0b64267498dbd7dc9f6a4ff4bce5de36b9ee1a703de157561a6af6fcd +size 123958069 diff --git a/4AA-large/train/TLRT-traj-state0.pdb b/4AA-large/train/TLRT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..691dbd2bff038b60490fa7cd8fb77df61bef8c10 --- /dev/null +++ b/4AA-large/train/TLRT-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.682 1.454 -1.015 1.00 0.00 H +ATOM 3 H3 THR A 1 2.532 1.114 0.797 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 50 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 51 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 52 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 53 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 54 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 55 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 56 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 57 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 58 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 66 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 67 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 68 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 69 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 70 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 71 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 72 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT THR A 4 15.668 9.041 0.015 1.00 0.00 O +TER 75 THR A 4 +END diff --git a/4AA-large/train/TLSI-traj-arrays.npz b/4AA-large/train/TLSI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2a3113e82f348c03c60dfdea721d9aa7a199acd2 --- /dev/null +++ b/4AA-large/train/TLSI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2c29c7089f032576c6dacbeb203dcc1740d21e32d54965abb65bb941a8e50f86 +size 110759938 diff --git a/4AA-large/train/TLSI-traj-state0.pdb b/4AA-large/train/TLSI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..79ad5f0e5e66012ae746fc82fd0ffa480e5ca3e5 --- /dev/null +++ b/4AA-large/train/TLSI-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.530 1.111 0.794 1.00 0.00 H +ATOM 3 H3 THR A 1 2.684 1.452 -1.016 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 44 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 45 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 52 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 53 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 54 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 55 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 56 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 57 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 58 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 59 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 60 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 61 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 62 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 63 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 64 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT ILE A 4 15.666 9.052 0.065 1.00 0.00 O +TER 67 ILE A 4 +END diff --git a/4AA-large/train/TLSS-traj-arrays.npz b/4AA-large/train/TLSS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e54ca92a6e0d6deba64defa38629bed775f72287 --- /dev/null +++ b/4AA-large/train/TLSS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:783ed247878069cffacfe5e3a62a8af0dd45f152f2671cb682767f1db1287d61 +size 97437016 diff --git a/4AA-large/train/TLSS-traj-state0.pdb b/4AA-large/train/TLSS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3f35b1506f6b186f98fdde2caa2975dcf176061c --- /dev/null +++ b/4AA-large/train/TLSS-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.683 1.454 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.529 1.113 0.793 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 44 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 45 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 55 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 56 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT SER A 4 15.666 9.048 0.047 1.00 0.00 O +TER 59 SER A 4 +END diff --git a/4AA-large/train/TLST-traj-arrays.npz b/4AA-large/train/TLST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e460ea9becfd77498febc9810a5143c624ca4f0a --- /dev/null +++ b/4AA-large/train/TLST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c544051b8d399e0a86f9a9e7b26ce49726a4faea1532fcb50cc7689e1a103579 +size 102435163 diff --git a/4AA-large/train/TLST-traj-state0.pdb b/4AA-large/train/TLST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..47db152c575113fad4b9454dd70c93c358d851fa --- /dev/null +++ b/4AA-large/train/TLST-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.530 1.110 0.794 1.00 0.00 H +ATOM 3 H3 THR A 1 2.689 1.450 -1.020 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 44 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 45 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 53 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 54 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 55 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 56 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 57 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 58 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 59 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT THR A 4 15.667 9.040 0.033 1.00 0.00 O +TER 62 THR A 4 +END diff --git a/4AA-large/train/TLTY-traj-arrays.npz b/4AA-large/train/TLTY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c1a283115e9d95e133a8477374fa588746ac477f --- /dev/null +++ b/4AA-large/train/TLTY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:db1d36da1bba34d038b94726c8ea96a92daf45000a19b16fcd932e3bce266b17 +size 119050555 diff --git a/4AA-large/train/TLTY-traj-state0.pdb b/4AA-large/train/TLTY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b9d78e05bc5ad9d2a3b316630771baac8384bbfa --- /dev/null +++ b/4AA-large/train/TLTY-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.527 1.108 0.790 1.00 0.00 H +ATOM 3 H3 THR A 1 2.684 1.451 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 42 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 43 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 44 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 45 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 46 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 47 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 48 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 58 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 59 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 60 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 61 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 62 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 63 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 64 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 65 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 66 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 67 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 68 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 69 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT TYR A 4 15.661 9.064 0.074 1.00 0.00 O +TER 72 TYR A 4 +END diff --git a/4AA-large/train/TLYS-traj-arrays.npz b/4AA-large/train/TLYS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..362ff1fa8d536ea06f5433947c4fff2e15090201 --- /dev/null +++ b/4AA-large/train/TLYS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ef4ca7f0fb7767100a299a78bd9bc7b811be247ca8601e33cd07b3f6638e1d5b +size 113976838 diff --git a/4AA-large/train/TLYS-traj-state0.pdb b/4AA-large/train/TLYS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7609ec9114b7466706ed6332fc559caa3de03fff --- /dev/null +++ b/4AA-large/train/TLYS-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.689 1.452 -1.020 1.00 0.00 H +ATOM 3 H3 THR A 1 2.532 1.111 0.796 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 44 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 45 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 46 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 47 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 48 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 49 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 50 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 51 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 52 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 53 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 54 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 55 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 65 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 66 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT SER A 4 15.667 9.047 0.007 1.00 0.00 O +TER 69 SER A 4 +END diff --git a/4AA-large/train/TMKH-traj-arrays.npz b/4AA-large/train/TMKH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..15a86343a584fb88bf6ec0eb5d00642f9ea4bada --- /dev/null +++ b/4AA-large/train/TMKH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eeea5c895607784e6af7f7299b8ac824b2c7553bbee47b2f72db27a86370b8cb +size 122405869 diff --git a/4AA-large/train/TMKH-traj-state0.pdb b/4AA-large/train/TMKH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c07944422f054eaccd573111b88d7e4a402d76e2 --- /dev/null +++ b/4AA-large/train/TMKH-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.678 1.453 -1.013 1.00 0.00 H +ATOM 3 H3 THR A 1 2.529 1.110 0.794 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 28 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 29 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 30 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 31 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 32 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 48 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 49 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 50 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 51 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 52 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 53 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 54 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 64 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 65 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 66 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 67 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 68 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 69 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 70 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 71 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT HIS A 4 15.662 9.061 0.063 1.00 0.00 O +TER 74 HIS A 4 +END diff --git a/4AA-large/train/TNGS-traj-arrays.npz b/4AA-large/train/TNGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..32832c62bc18b2a0d2fcae1029b2d405434f6a16 --- /dev/null +++ b/4AA-large/train/TNGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c13d503275e41d7e90a1347dd5382f63e42f7daf998cda55554808fdff88b066 +size 82472931 diff --git a/4AA-large/train/TNGS-traj-state0.pdb b/4AA-large/train/TNGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..891b774a36d23bb02642180805257335d3cb6115 --- /dev/null +++ b/4AA-large/train/TNGS-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.683 1.454 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.530 1.113 0.795 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 25 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 26 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 27 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 28 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 29 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 36 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 37 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 38 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 39 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 40 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 41 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 42 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 43 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 44 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 45 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 46 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 47 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 48 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 49 OXT SER A 4 15.694 8.978 0.052 1.00 0.00 O +TER 50 SER A 4 +END diff --git a/4AA-large/train/TNKM-traj-arrays.npz b/4AA-large/train/TNKM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0384ccb978507cd4b854bf40775f9d478d7cc062 --- /dev/null +++ b/4AA-large/train/TNKM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6d430a4384fb6bba3e2760adc563381a516483dd58760915d77f235bfdcb2d18 +size 117384353 diff --git a/4AA-large/train/TNKM-traj-state0.pdb b/4AA-large/train/TNKM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7a169789f6eccc68c377e61a96b3f227b17b45a5 --- /dev/null +++ b/4AA-large/train/TNKM-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.528 1.112 0.793 1.00 0.00 H +ATOM 3 H3 THR A 1 2.686 1.448 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 25 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 26 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 27 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 28 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 29 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 42 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 43 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 44 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 45 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 46 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 47 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 48 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 49 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 50 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 51 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 64 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 65 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 66 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 67 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 68 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT MET A 4 15.666 9.051 0.038 1.00 0.00 O +TER 71 MET A 4 +END diff --git a/4AA-large/train/TNKY-traj-arrays.npz b/4AA-large/train/TNKY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eeaca582c28ef996d40ab936793e2345296dcbd1 --- /dev/null +++ b/4AA-large/train/TNKY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2b3e458c33a76b23944874a821d5df57037e705a45bae9d5a5a7ce110fa2c578 +size 124002713 diff --git a/4AA-large/train/TNKY-traj-state0.pdb b/4AA-large/train/TNKY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2eabac2cbd6a99a2f3b41fe219599a92b1955e3a --- /dev/null +++ b/4AA-large/train/TNKY-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.525 1.112 0.789 1.00 0.00 H +ATOM 3 H3 THR A 1 2.686 1.451 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 25 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 26 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 27 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 28 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 29 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 42 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 43 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 44 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 45 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 46 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 47 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 48 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 49 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 50 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 51 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 61 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 62 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 63 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 64 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 65 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 66 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 67 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 68 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 69 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 70 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 71 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 72 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT TYR A 4 15.662 9.067 0.052 1.00 0.00 O +TER 75 TYR A 4 +END diff --git a/4AA-large/train/TNMC-traj-arrays.npz b/4AA-large/train/TNMC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..791897081a69b835bf0b864fe143636a37f0c8bc --- /dev/null +++ b/4AA-large/train/TNMC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4a7835082d211bcb2fc3bc0076fdac5cebacf3db3bd7e822887d12a3e738c953 +size 99062166 diff --git a/4AA-large/train/TNMC-traj-state0.pdb b/4AA-large/train/TNMC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb9b9c62faea5df6e6dcd1e46927b19aab4fd1c7 --- /dev/null +++ b/4AA-large/train/TNMC-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.530 1.111 0.794 1.00 0.00 H +ATOM 3 H3 THR A 1 2.685 1.453 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 25 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 26 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 27 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 28 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 29 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 42 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 43 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 44 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 45 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 46 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 56 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 57 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT CYS A 4 15.666 9.044 0.029 1.00 0.00 O +TER 60 CYS A 4 +END diff --git a/4AA-large/train/TNNA-traj-arrays.npz b/4AA-large/train/TNNA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5bf07e9cc00b28e5089a36b6a43410c417722881 --- /dev/null +++ b/4AA-large/train/TNNA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ec26662e2ca2b74cf108f6ee0fd3a2fbdcd90c35830e9a5e89234a2846134fd5 +size 92421371 diff --git a/4AA-large/train/TNNA-traj-state0.pdb b/4AA-large/train/TNNA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..333174b9d7473b7f682eb22639eb998042af4f30 --- /dev/null +++ b/4AA-large/train/TNNA-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.531 1.108 0.793 1.00 0.00 H +ATOM 3 H3 THR A 1 2.683 1.454 -1.016 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 25 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 26 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 27 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 28 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 29 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 39 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 40 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 41 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 42 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 43 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 52 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT ALA A 4 15.666 9.037 0.007 1.00 0.00 O +TER 56 ALA A 4 +END diff --git a/4AA-large/train/TNVQ-traj-arrays.npz b/4AA-large/train/TNVQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d4c081b1f100347ae99baf2682db10c390b85899 --- /dev/null +++ b/4AA-large/train/TNVQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:024139fdcb3e1bcfddbec7976325e8099a7eab0ca424622db34b4762db7e8b66 +size 107443654 diff --git a/4AA-large/train/TNVQ-traj-state0.pdb b/4AA-large/train/TNVQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0dd88042a3f8b651e2d887ce19f5b29b25735a44 --- /dev/null +++ b/4AA-large/train/TNVQ-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.529 1.110 0.792 1.00 0.00 H +ATOM 3 H3 THR A 1 2.685 1.453 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 25 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 26 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 27 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 28 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 29 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 38 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 39 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 40 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 41 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 44 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 57 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 58 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 59 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 60 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 61 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 62 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT GLN A 4 15.666 9.052 0.060 1.00 0.00 O +TER 65 GLN A 4 +END diff --git a/4AA-large/train/TPHE-traj-arrays.npz b/4AA-large/train/TPHE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fe5c072ff33b1097c49fbdf186108979e39edbeb --- /dev/null +++ b/4AA-large/train/TPHE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e858eb5ac456eae3aa8db362e3fe3cc17e9b7a1a1bfcf99eb29f379f5a65df8 +size 105786303 diff --git a/4AA-large/train/TPHE-traj-state0.pdb b/4AA-large/train/TPHE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d0053ea8822e36404eafb82789d4d59dfbbe785f --- /dev/null +++ b/4AA-large/train/TPHE-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.697 1.448 -1.025 1.00 0.00 H +ATOM 3 H3 THR A 1 2.525 1.106 0.786 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 19 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 20 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 21 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 22 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 23 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 24 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 25 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 26 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 27 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 28 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 29 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 30 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 31 N HIS A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 32 H HIS A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 33 CA HIS A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 34 HA HIS A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 35 CB HIS A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 36 HB2 HIS A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 37 HB3 HIS A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 38 CG HIS A 3 10.461 0.333 3.787 1.00 0.00 C +ATOM 39 ND1 HIS A 3 10.261 -1.026 4.001 1.00 0.00 N +ATOM 40 CE1 HIS A 3 10.930 -1.371 5.085 1.00 0.00 C +ATOM 41 HE1 HIS A 3 10.909 -2.404 5.433 1.00 0.00 H +ATOM 42 NE2 HIS A 3 11.537 -0.315 5.566 1.00 0.00 N +ATOM 43 HE2 HIS A 3 12.117 -0.306 6.393 1.00 0.00 H +ATOM 44 CD2 HIS A 3 11.271 0.769 4.788 1.00 0.00 C +ATOM 45 HD2 HIS A 3 11.698 1.739 5.042 1.00 0.00 H +ATOM 46 C HIS A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 47 O HIS A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 48 N GLU A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 49 H GLU A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 50 CA GLU A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 51 HA GLU A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 52 CB GLU A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 53 HB2 GLU A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 54 HB3 GLU A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 55 CG GLU A 4 15.812 3.708 3.554 1.00 0.00 C +ATOM 56 HG2 GLU A 4 16.160 3.205 4.456 1.00 0.00 H +ATOM 57 HG3 GLU A 4 16.210 3.197 2.678 1.00 0.00 H +ATOM 58 CD GLU A 4 16.293 5.157 3.562 1.00 0.00 C +ATOM 59 OE1 GLU A 4 16.443 5.708 4.685 1.00 0.00 O +ATOM 60 OE2 GLU A 4 16.505 5.699 2.444 1.00 0.00 O +ATOM 61 C GLU A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 62 O GLU A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 63 OXT GLU A 4 15.656 1.610 4.739 1.00 0.00 O +TER 64 GLU A 4 +END diff --git a/4AA-large/train/TPRG-traj-arrays.npz b/4AA-large/train/TPRG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1baebec3e85fd51acada7660eaa3b055fd6f89f4 --- /dev/null +++ b/4AA-large/train/TPRG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:05e5b714dbc3accc5c9838abd9b449569e7d27fbed10d24740c86b581fef8163 +size 104237708 diff --git a/4AA-large/train/TPRG-traj-state0.pdb b/4AA-large/train/TPRG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..feebfd94851908c71546402150a9fa917b1dc037 --- /dev/null +++ b/4AA-large/train/TPRG-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.686 1.446 -1.017 1.00 0.00 H +ATOM 3 H3 THR A 1 2.527 1.108 0.790 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 19 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 20 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 21 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 22 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 23 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 24 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 25 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 26 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 27 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 28 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 29 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 30 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 31 N ARG A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 32 H ARG A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 33 CA ARG A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 34 HA ARG A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 35 CB ARG A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 36 HB2 ARG A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 37 HB3 ARG A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 38 CG ARG A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 39 HG2 ARG A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 40 HG3 ARG A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 41 CD ARG A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 42 HD2 ARG A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 43 HD3 ARG A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 44 NE ARG A 3 10.860 -1.657 5.089 1.00 0.00 N +ATOM 45 HE ARG A 3 11.428 -1.076 5.689 1.00 0.00 H +ATOM 46 CZ ARG A 3 10.737 -2.947 5.387 1.00 0.00 C +ATOM 47 NH1 ARG A 3 10.007 -3.775 4.645 1.00 0.00 N +ATOM 48 HH11 ARG A 3 9.526 -3.426 3.828 1.00 0.00 H +ATOM 49 HH12 ARG A 3 9.936 -4.750 4.902 1.00 0.00 H +ATOM 50 NH2 ARG A 3 11.372 -3.403 6.463 1.00 0.00 N +ATOM 51 HH21 ARG A 3 11.926 -2.772 7.024 1.00 0.00 H +ATOM 52 HH22 ARG A 3 11.297 -4.379 6.714 1.00 0.00 H +ATOM 53 C ARG A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 54 O ARG A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 55 N GLY A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 56 H GLY A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 57 CA GLY A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 58 HA2 GLY A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 59 HA3 GLY A 4 14.137 3.275 3.509 1.00 0.00 H +ATOM 60 C GLY A 4 14.351 1.549 4.759 1.00 0.00 C +ATOM 61 O GLY A 4 13.577 1.040 5.566 1.00 0.00 O +ATOM 62 OXT GLY A 4 15.632 1.662 4.752 1.00 0.00 O +TER 63 GLY A 4 +END diff --git a/4AA-large/train/TPVA-traj-arrays.npz b/4AA-large/train/TPVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3e44afd06dce2b8ad0cd7211b726bef937538676 --- /dev/null +++ b/4AA-large/train/TPVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5a2f7cfebaed1da446f41c6cf62af3b244f104d1894817a504213cad524ceb6f +size 95860739 diff --git a/4AA-large/train/TPVA-traj-state0.pdb b/4AA-large/train/TPVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..50dcbb365abdf319a2982cdfc42cc1dc85eae111 --- /dev/null +++ b/4AA-large/train/TPVA-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-15 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.535 1.112 0.800 1.00 0.00 H +ATOM 3 H3 THR A 1 2.675 1.445 -1.010 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 19 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 20 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 21 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 22 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 23 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 24 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 25 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 26 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 27 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 28 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 29 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 30 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 31 N VAL A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 32 H VAL A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 33 CA VAL A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 34 HA VAL A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 35 CB VAL A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 36 HB VAL A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 37 CG1 VAL A 3 10.323 0.364 1.357 1.00 0.00 C +ATOM 38 HG11 VAL A 3 11.401 0.495 1.264 1.00 0.00 H +ATOM 39 HG12 VAL A 3 10.091 -0.700 1.415 1.00 0.00 H +ATOM 40 HG13 VAL A 3 9.828 0.797 0.488 1.00 0.00 H +ATOM 41 CG2 VAL A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 42 HG21 VAL A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 43 HG22 VAL A 3 10.295 -0.609 3.896 1.00 0.00 H +ATOM 44 HG23 VAL A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 45 C VAL A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 46 O VAL A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 47 N ALA A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 48 H ALA A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 49 CA ALA A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 50 HA ALA A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 51 CB ALA A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 52 HB1 ALA A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 53 HB2 ALA A 4 15.392 3.700 3.543 1.00 0.00 H +ATOM 54 HB3 ALA A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 55 C ALA A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 56 O ALA A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 57 OXT ALA A 4 15.655 1.635 4.727 1.00 0.00 O +TER 58 ALA A 4 +END diff --git a/4AA-large/train/TQIG-traj-arrays.npz b/4AA-large/train/TQIG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..24d6f5befccea198e1f490d0e3880fec380cff4c --- /dev/null +++ b/4AA-large/train/TQIG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9f750d192af291891e4b6ba781ea5103f3ad3215df48614fe1db36a7a949d3b0 +size 100793274 diff --git a/4AA-large/train/TQIG-traj-state0.pdb b/4AA-large/train/TQIG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..789720870ab4891cdb149847ac5f7810f7e68146 --- /dev/null +++ b/4AA-large/train/TQIG-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.530 1.113 0.794 1.00 0.00 H +ATOM 3 H3 THR A 1 2.687 1.450 -1.018 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 28 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 29 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 30 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 31 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 32 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 39 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 40 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 41 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 42 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 43 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 44 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 45 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 46 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 47 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 48 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 49 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 50 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 51 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 58 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 59 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 60 OXT GLY A 4 15.647 9.043 -0.010 1.00 0.00 O +TER 61 GLY A 4 +END diff --git a/4AA-large/train/TQME-traj-arrays.npz b/4AA-large/train/TQME-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e3d28573653164e9d861d0affdf094ab491ecb64 --- /dev/null +++ b/4AA-large/train/TQME-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a5ce81bdbcaa037a3fcae893f9684833782c412a10766aff5ffac65885d563d7 +size 110752320 diff --git a/4AA-large/train/TQME-traj-state0.pdb b/4AA-large/train/TQME-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c1b1a85d2b4a40f709b0941b774f18d66fc71ed3 --- /dev/null +++ b/4AA-large/train/TQME-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.532 1.112 0.796 1.00 0.00 H +ATOM 3 H3 THR A 1 2.682 1.451 -1.015 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 28 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 29 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 30 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 31 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 32 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 45 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 46 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 47 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 48 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 49 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 61 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 62 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 63 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 64 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT GLU A 4 15.666 9.052 0.048 1.00 0.00 O +TER 67 GLU A 4 +END diff --git a/4AA-large/train/TRAI-traj-arrays.npz b/4AA-large/train/TRAI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ac264960271767094d87fab456a2de97763c74e6 --- /dev/null +++ b/4AA-large/train/TRAI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:099c02a00330998af807b6fdceeee6477eca07528a0f7c5161d7d33ea0d05981 +size 117527079 diff --git a/4AA-large/train/TRAI-traj-state0.pdb b/4AA-large/train/TRAI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..953e3028861e844d28f6cc51c0bd71301d59ed24 --- /dev/null +++ b/4AA-large/train/TRAI-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.683 1.457 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.529 1.110 0.793 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 56 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 57 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 58 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 59 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 60 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 61 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 62 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 63 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 64 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 65 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 66 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 67 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 68 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ILE A 4 15.666 9.050 0.070 1.00 0.00 O +TER 71 ILE A 4 +END diff --git a/4AA-large/train/TRGE-traj-arrays.npz b/4AA-large/train/TRGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fdba8fb795f235c05864d9815ebe3845e57d3b1d --- /dev/null +++ b/4AA-large/train/TRGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4e73652b822d02bcb59572a969860f85fd612b2bdeeb4e7761fd18f85aed8203 +size 105875574 diff --git a/4AA-large/train/TRGE-traj-state0.pdb b/4AA-large/train/TRGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8714aea43cfb5c623941a1cc7eb009bb289ae888 --- /dev/null +++ b/4AA-large/train/TRGE-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.533 1.111 0.796 1.00 0.00 H +ATOM 3 H3 THR A 1 2.688 1.458 -1.020 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 46 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 47 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 48 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 49 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 50 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 51 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 52 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 53 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 54 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 55 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 56 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 57 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 58 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 59 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 60 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 61 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 62 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 63 OXT GLU A 4 15.694 8.982 0.068 1.00 0.00 O +TER 64 GLU A 4 +END diff --git a/4AA-large/train/TRGF-traj-arrays.npz b/4AA-large/train/TRGF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eab26fed0adf765302b5c4afaeea21f3a3c48540 --- /dev/null +++ b/4AA-large/train/TRGF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2e24aa34824aa0be50c84f0dc06853f63ef03b05f029c6afd23895dd4696ee05 +size 114180691 diff --git a/4AA-large/train/TRGF-traj-state0.pdb b/4AA-large/train/TRGF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dd398d530e1bfa1c1e0970254ea598af9487f583 --- /dev/null +++ b/4AA-large/train/TRGF-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-15 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.684 1.448 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.524 1.110 0.787 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 46 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 47 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 48 N PHE A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 49 H PHE A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 50 CA PHE A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 51 HA PHE A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 52 CB PHE A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 53 HB2 PHE A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 54 HB3 PHE A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 55 CG PHE A 4 15.889 6.844 -1.321 1.00 0.00 C +ATOM 56 CD1 PHE A 4 16.497 6.208 -2.410 1.00 0.00 C +ATOM 57 HD1 PHE A 4 15.884 5.763 -3.193 1.00 0.00 H +ATOM 58 CE1 PHE A 4 17.893 6.144 -2.492 1.00 0.00 C +ATOM 59 HE1 PHE A 4 18.367 5.648 -3.340 1.00 0.00 H +ATOM 60 CZ PHE A 4 18.681 6.715 -1.486 1.00 0.00 C +ATOM 61 HZ PHE A 4 19.768 6.665 -1.550 1.00 0.00 H +ATOM 62 CE2 PHE A 4 18.073 7.351 -0.397 1.00 0.00 C +ATOM 63 HE2 PHE A 4 18.686 7.796 0.386 1.00 0.00 H +ATOM 64 CD2 PHE A 4 16.677 7.416 -0.315 1.00 0.00 C +ATOM 65 HD2 PHE A 4 16.203 7.911 0.533 1.00 0.00 H +ATOM 66 C PHE A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 67 O PHE A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 68 OXT PHE A 4 15.689 8.992 0.081 1.00 0.00 O +TER 69 PHE A 4 +END diff --git a/4AA-large/train/TRIA-traj-arrays.npz b/4AA-large/train/TRIA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..beec48f7f8ff50d3d39f3e8d9b47aaf1cc5af50d --- /dev/null +++ b/4AA-large/train/TRIA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:30b60a3bcf13b6410c98df5341a55515ceecd756b6b87a4bc7f6e7487fb70a5d +size 117486053 diff --git a/4AA-large/train/TRIA-traj-state0.pdb b/4AA-large/train/TRIA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..abf064098fb467a81c40d95f4cdc6dfe40737b93 --- /dev/null +++ b/4AA-large/train/TRIA-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.681 1.446 -1.014 1.00 0.00 H +ATOM 3 H3 THR A 1 2.532 1.109 0.795 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 46 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 47 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 48 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 49 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 50 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 51 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 52 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 53 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 54 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 55 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 56 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 57 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 58 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 67 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ALA A 4 15.666 9.034 0.012 1.00 0.00 O +TER 71 ALA A 4 +END diff --git a/4AA-large/train/TRLE-traj-arrays.npz b/4AA-large/train/TRLE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cdc58ab82bde572c2c840732d1625ff8fed836fe --- /dev/null +++ b/4AA-large/train/TRLE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1ccb09639831e1686c1f40a702aff53c8a89531620f68bbba816d53f87f50e42 +size 125820983 diff --git a/4AA-large/train/TRLE-traj-state0.pdb b/4AA-large/train/TRLE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ab3f39f7d2ae151beb30a0d97f2dc7d4e6637b48 --- /dev/null +++ b/4AA-large/train/TRLE-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.684 1.444 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.527 1.115 0.793 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 68 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 69 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 70 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 71 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 72 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 73 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT GLU A 4 15.665 9.056 0.058 1.00 0.00 O +TER 76 GLU A 4 +END diff --git a/4AA-large/train/TRLY-traj-arrays.npz b/4AA-large/train/TRLY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d6526db2c8aefd014cd4a72353b20ee0696be155 --- /dev/null +++ b/4AA-large/train/TRLY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3802a7e5d3cd77986aa356dba4ac7eb44fddafd06fd2b467fa8f969741331a4f +size 135768377 diff --git a/4AA-large/train/TRLY-traj-state0.pdb b/4AA-large/train/TRLY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6b2639929770fb422b8c989e7f06e238a30b1357 --- /dev/null +++ b/4AA-large/train/TRLY-traj-state0.pdb @@ -0,0 +1,84 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.686 1.452 -1.018 1.00 0.00 H +ATOM 3 H3 THR A 1 2.530 1.113 0.795 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 68 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 69 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 70 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 71 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 72 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 73 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 74 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 75 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 76 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 77 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 78 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 79 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 80 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 81 OXT TYR A 4 15.661 9.070 0.065 1.00 0.00 O +TER 82 TYR A 4 +END diff --git a/4AA-large/train/TRNW-traj-arrays.npz b/4AA-large/train/TRNW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2a3b7f0a8749c789f87ef7d657e678efbe5b9ebc --- /dev/null +++ b/4AA-large/train/TRNW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:88d4a90b15eaf0f0fa038644c3f81be20e97ffd5f2a54b63497247357ef5ab82 +size 132386272 diff --git a/4AA-large/train/TRNW-traj-state0.pdb b/4AA-large/train/TRNW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7965881c41cf3a658f4ce9d1a6bc908c897c89e7 --- /dev/null +++ b/4AA-large/train/TRNW-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.532 1.108 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.680 1.451 -1.014 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 49 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 50 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 51 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 52 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 53 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 63 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 64 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 65 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 66 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 67 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 68 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 69 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 70 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 71 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 72 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 73 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 74 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 75 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 76 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 77 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT TRP A 4 15.656 9.070 0.025 1.00 0.00 O +TER 80 TRP A 4 +END diff --git a/4AA-large/train/TRQF-traj-arrays.npz b/4AA-large/train/TRQF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..60cfbc68397a7106b8561bf513173e94d87af1f0 --- /dev/null +++ b/4AA-large/train/TRQF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:32a6dbcb23f5b7a947cbce4067e02760695664c5115f407be4f571588a7caca0 +size 130755066 diff --git a/4AA-large/train/TRQF-traj-state0.pdb b/4AA-large/train/TRQF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8ae960d7b09f26d779d6e02deec675ff768975ea --- /dev/null +++ b/4AA-large/train/TRQF-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.529 1.110 0.792 1.00 0.00 H +ATOM 3 H3 THR A 1 2.686 1.464 -1.019 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 52 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 53 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 54 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 55 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 56 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 66 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 67 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 68 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 69 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 70 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 71 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 72 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 73 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 74 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 75 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 76 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT PHE A 4 15.662 9.064 0.059 1.00 0.00 O +TER 79 PHE A 4 +END diff --git a/4AA-large/train/TRTE-traj-arrays.npz b/4AA-large/train/TRTE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e36540342607fdb8084c4e1888b324a0d951f360 --- /dev/null +++ b/4AA-large/train/TRTE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8f9053543d2c77a3737ab8cdfbbbf927117492d3fde4a8af7a54f921ecbdeaaf +size 117510145 diff --git a/4AA-large/train/TRTE-traj-state0.pdb b/4AA-large/train/TRTE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f57d2973b09fdf31220330e9a28a5e4d0783009d --- /dev/null +++ b/4AA-large/train/TRTE-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.682 1.453 -1.015 1.00 0.00 H +ATOM 3 H3 THR A 1 2.533 1.113 0.798 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 47 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 48 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 49 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 50 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 51 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 52 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 53 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 65 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 66 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 67 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 68 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT GLU A 4 15.665 9.051 0.066 1.00 0.00 O +TER 71 GLU A 4 +END diff --git a/4AA-large/train/TSDS-traj-arrays.npz b/4AA-large/train/TSDS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b05581e539dd707707ce348ab7d70dc69f30d979 --- /dev/null +++ b/4AA-large/train/TSDS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f5c75799b419a605300e082bac7484686fbd46125eb05367723335199a5f284b +size 85725363 diff --git a/4AA-large/train/TSDS-traj-state0.pdb b/4AA-large/train/TSDS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1371ee55bde3a1c806f7dcc468adc23b8bc7854d --- /dev/null +++ b/4AA-large/train/TSDS-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.531 1.112 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.680 1.456 -1.014 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 25 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 26 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 36 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 37 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 38 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 48 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 49 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 50 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 51 OXT SER A 4 15.666 9.052 0.033 1.00 0.00 O +TER 52 SER A 4 +END diff --git a/4AA-large/train/TSGL-traj-arrays.npz b/4AA-large/train/TSGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c83a6cd4cc382efe5ace65477f585a156cec3285 --- /dev/null +++ b/4AA-large/train/TSGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4698efe8c5a0f695e3d75daacea79594971a4dcd751f66635a0ad3fdae9f0edb +size 90789740 diff --git a/4AA-large/train/TSGL-traj-state0.pdb b/4AA-large/train/TSGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c361096a2f578ab98dec6873cffb0e1434d9e5b4 --- /dev/null +++ b/4AA-large/train/TSGL-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.695 1.456 -1.024 1.00 0.00 H +ATOM 3 H3 THR A 1 2.519 1.106 0.780 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 25 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 26 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 33 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 34 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 35 N LEU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 36 H LEU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 37 CA LEU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 38 HA LEU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 39 CB LEU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 40 HB2 LEU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 41 HB3 LEU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 42 CG LEU A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 43 HG LEU A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 44 CD1 LEU A 4 16.387 6.200 0.063 1.00 0.00 C +ATOM 45 HD11 LEU A 4 16.026 5.171 0.055 1.00 0.00 H +ATOM 46 HD12 LEU A 4 17.476 6.201 0.090 1.00 0.00 H +ATOM 47 HD13 LEU A 4 16.001 6.712 0.944 1.00 0.00 H +ATOM 48 CD2 LEU A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 49 HD21 LEU A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 50 HD22 LEU A 4 17.538 6.201 -2.400 1.00 0.00 H +ATOM 51 HD23 LEU A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 52 C LEU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 53 O LEU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 54 OXT LEU A 4 15.694 8.991 0.058 1.00 0.00 O +TER 55 LEU A 4 +END diff --git a/4AA-large/train/TSIS-traj-arrays.npz b/4AA-large/train/TSIS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..91727148bc18c237a144f56ade04b0217f260c48 --- /dev/null +++ b/4AA-large/train/TSIS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b7103eb7414635d674d8f664af4775a8a52e8f16890ae54021617ab495e6998f +size 97391239 diff --git a/4AA-large/train/TSIS-traj-state0.pdb b/4AA-large/train/TSIS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2fb5e14cdecb3a7ff113ac4a8a730a8987a708f3 --- /dev/null +++ b/4AA-large/train/TSIS-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.690 1.448 -1.020 1.00 0.00 H +ATOM 3 H3 THR A 1 2.527 1.111 0.791 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 25 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 26 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 33 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 34 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 35 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 36 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 37 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 38 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 39 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 40 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 41 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 42 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 43 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 44 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 45 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 55 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 56 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT SER A 4 15.666 9.049 0.042 1.00 0.00 O +TER 59 SER A 4 +END diff --git a/4AA-large/train/TSLE-traj-arrays.npz b/4AA-large/train/TSLE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ff706088c504c431a35682eeb54549e68d744947 --- /dev/null +++ b/4AA-large/train/TSLE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:92fc0cc8d9ea9e69e0e20a28bcaf51cd74ca37979a91487bb97166854e517230 +size 104074122 diff --git a/4AA-large/train/TSLE-traj-state0.pdb b/4AA-large/train/TSLE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3463e6079795fd629a1dafa88358797db3ed6c94 --- /dev/null +++ b/4AA-large/train/TSLE-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.526 1.109 0.789 1.00 0.00 H +ATOM 3 H3 THR A 1 2.688 1.454 -1.019 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 25 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 26 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 38 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 39 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 40 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 41 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 42 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 44 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 55 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 56 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 57 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 58 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 59 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 60 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT GLU A 4 15.665 9.055 0.058 1.00 0.00 O +TER 63 GLU A 4 +END diff --git a/4AA-large/train/TSLP-traj-arrays.npz b/4AA-large/train/TSLP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ef1571be324d3e5603f1f702cbe43e65f1a2b417 --- /dev/null +++ b/4AA-large/train/TSLP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dc8a95504d5905a9cb1fc3e2c304850982c7f08add0268f77592d144b496609f +size 102346148 diff --git a/4AA-large/train/TSLP-traj-state0.pdb b/4AA-large/train/TSLP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8f0167a74f58f2bf5ea128ed705d6147e6e95fe5 --- /dev/null +++ b/4AA-large/train/TSLP-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.531 1.112 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.685 1.454 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 25 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 26 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 38 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 39 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 40 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 41 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 42 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 44 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 49 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 50 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 51 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 52 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 53 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 54 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 55 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 56 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 57 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 58 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 59 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 60 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 61 OXT PRO A 4 15.666 7.081 1.226 1.00 0.00 O +TER 62 PRO A 4 +END diff --git a/4AA-large/train/TSPL-traj-arrays.npz b/4AA-large/train/TSPL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a448c5e33334a56836cd2ab4376fd475f3e52276 --- /dev/null +++ b/4AA-large/train/TSPL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5ae466008f3df9857544adb974a54602e9668f2e1bb2dde455db26651ce8bd1d +size 102482526 diff --git a/4AA-large/train/TSPL-traj-state0.pdb b/4AA-large/train/TSPL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cca4bbb9706eb73700d3783236c5d2e3371c8446 --- /dev/null +++ b/4AA-large/train/TSPL-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.682 1.456 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.528 1.112 0.793 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 25 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 26 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 30 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 31 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 32 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 33 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 34 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 35 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 36 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 37 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 38 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 39 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 40 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 41 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 42 N LEU A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 43 H LEU A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 44 CA LEU A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 45 HA LEU A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 46 CB LEU A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 47 HB2 LEU A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 48 HB3 LEU A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 49 CG LEU A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 50 HG LEU A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 51 CD1 LEU A 4 8.820 10.026 -5.103 1.00 0.00 C +ATOM 52 HD11 LEU A 4 8.222 9.119 -5.197 1.00 0.00 H +ATOM 53 HD12 LEU A 4 8.652 10.663 -5.972 1.00 0.00 H +ATOM 54 HD13 LEU A 4 9.875 9.761 -5.045 1.00 0.00 H +ATOM 55 CD2 LEU A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 56 HD21 LEU A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 57 HD22 LEU A 4 6.768 11.782 -4.787 1.00 0.00 H +ATOM 58 HD23 LEU A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 59 C LEU A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 60 O LEU A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 61 OXT LEU A 4 10.711 11.509 -3.520 1.00 0.00 O +TER 62 LEU A 4 +END diff --git a/4AA-large/train/TSTA-traj-arrays.npz b/4AA-large/train/TSTA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2edd2fe44a09df7a036388253751c91f0fcfa85c --- /dev/null +++ b/4AA-large/train/TSTA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:78220aca1dbddf63e5ae2d082b4f331ea2e0dc2d73780263b32b5c10c6061a7e +size 87427117 diff --git a/4AA-large/train/TSTA-traj-state0.pdb b/4AA-large/train/TSTA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..89d7d7704a2b1b1e85ee9649f07cdc66ffc2f3ba --- /dev/null +++ b/4AA-large/train/TSTA-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.684 1.455 -1.017 1.00 0.00 H +ATOM 3 H3 THR A 1 2.530 1.113 0.794 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 25 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 26 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 34 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 35 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 36 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 37 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 38 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 39 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 40 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 51 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 52 OXT ALA A 4 15.666 9.031 0.020 1.00 0.00 O +TER 53 ALA A 4 +END diff --git a/4AA-large/train/TSTK-traj-arrays.npz b/4AA-large/train/TSTK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..23721014aebe9757ccf86bfa911b988d43504951 --- /dev/null +++ b/4AA-large/train/TSTK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e8b0cc7906cf14a69c8e8af5d58ba5ba60d9d4939237384341ec671f606eb9ed +size 107427918 diff --git a/4AA-large/train/TSTK-traj-state0.pdb b/4AA-large/train/TSTK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..50600d34067d1b9b868a78fc25200d0295778be5 --- /dev/null +++ b/4AA-large/train/TSTK-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.529 1.111 0.793 1.00 0.00 H +ATOM 3 H3 THR A 1 2.687 1.452 -1.018 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 25 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 26 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 34 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 35 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 36 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 37 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 38 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 39 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 40 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 50 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 51 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 52 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 53 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 54 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 55 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 56 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 57 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 58 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 59 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 60 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 61 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 62 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT LYS A 4 15.665 9.049 0.063 1.00 0.00 O +TER 65 LYS A 4 +END diff --git a/4AA-large/train/TTAG-traj-arrays.npz b/4AA-large/train/TTAG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf2dde0ffb609e927fac51b4f053b3c53f9ca876 --- /dev/null +++ b/4AA-large/train/TTAG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:da30046179712cec9a3925305864238f1e88b2be7dca29b97ec27e8320a5e9aa +size 80806609 diff --git a/4AA-large/train/TTAG-traj-state0.pdb b/4AA-large/train/TTAG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9c9c681b813c8d82600c529c7cfe8f673ddfa511 --- /dev/null +++ b/4AA-large/train/TTAG-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.668 1.454 -1.007 1.00 0.00 H +ATOM 3 H3 THR A 1 2.536 1.111 0.800 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 23 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 24 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 25 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 26 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 27 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 28 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 29 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 38 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 46 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 47 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 48 OXT GLY A 4 15.647 9.040 -0.001 1.00 0.00 O +TER 49 GLY A 4 +END diff --git a/4AA-large/train/TTGK-traj-arrays.npz b/4AA-large/train/TTGK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a3301fb1d9210e2f2c40b595547913f0243d2429 --- /dev/null +++ b/4AA-large/train/TTGK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0198570d74fc826c12bf253fb0a8b74fa01cd99ec9eac373f4214e5352c7faa3 +size 100825710 diff --git a/4AA-large/train/TTGK-traj-state0.pdb b/4AA-large/train/TTGK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1c2af740c92402e0c42cbb11280cfbe3ce9347f7 --- /dev/null +++ b/4AA-large/train/TTGK-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.540 1.113 0.806 1.00 0.00 H +ATOM 3 H3 THR A 1 2.672 1.454 -1.008 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 23 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 24 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 25 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 26 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 27 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 28 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 29 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 36 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 37 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 38 N LYS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 39 H LYS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 40 CA LYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 41 HA LYS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 42 CB LYS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 43 HB2 LYS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 44 HB3 LYS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 45 CG LYS A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 46 HG2 LYS A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 47 HG3 LYS A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 48 CD LYS A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 49 HD2 LYS A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 50 HD3 LYS A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 51 CE LYS A 4 17.972 6.202 -2.389 1.00 0.00 C +ATOM 52 HE2 LYS A 4 18.334 7.231 -2.380 1.00 0.00 H +ATOM 53 HE3 LYS A 4 18.315 5.689 -1.491 1.00 0.00 H +ATOM 54 NZ LYS A 4 18.493 5.510 -3.577 1.00 0.00 N +ATOM 55 HZ1 LYS A 4 18.176 5.986 -4.410 1.00 0.00 H +ATOM 56 HZ2 LYS A 4 19.503 5.512 -3.552 1.00 0.00 H +ATOM 57 HZ3 LYS A 4 18.159 4.557 -3.585 1.00 0.00 H +ATOM 58 C LYS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 59 O LYS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 60 OXT LYS A 4 15.693 8.980 0.064 1.00 0.00 O +TER 61 LYS A 4 +END diff --git a/4AA-large/train/TTGS-traj-arrays.npz b/4AA-large/train/TTGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fb06a2f3037794635ab1741982501d48be308ce9 --- /dev/null +++ b/4AA-large/train/TTGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f0925c29e3a65043ab9bb9ddbd831498684f8951ef889cf8b329b0be30f597dd +size 82472256 diff --git a/4AA-large/train/TTGS-traj-state0.pdb b/4AA-large/train/TTGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f05d50a9a8579f06daabd0faba58f5485c00366b --- /dev/null +++ b/4AA-large/train/TTGS-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.539 1.109 0.803 1.00 0.00 H +ATOM 3 H3 THR A 1 2.666 1.457 -1.005 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 23 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 24 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 25 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 26 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 27 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 28 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 29 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 36 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 37 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 38 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 39 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 40 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 41 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 42 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 43 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 44 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 45 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 46 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 47 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 48 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 49 OXT SER A 4 15.694 8.977 0.052 1.00 0.00 O +TER 50 SER A 4 +END diff --git a/4AA-large/train/TTLC-traj-arrays.npz b/4AA-large/train/TTLC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..44c5bf37df016705d5757cc4f0f76fe514795aa3 --- /dev/null +++ b/4AA-large/train/TTLC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dcb3c69a1da057c7d734ee10fa5deb469ff6353fdafa548900e8c2e6fadb245b +size 102415620 diff --git a/4AA-large/train/TTLC-traj-state0.pdb b/4AA-large/train/TTLC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7e2a0c067b88905d2c8ca11c43f4f0cbd8129b32 --- /dev/null +++ b/4AA-large/train/TTLC-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.673 1.461 -1.010 1.00 0.00 H +ATOM 3 H3 THR A 1 2.537 1.113 0.802 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 23 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 24 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 25 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 26 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 27 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 28 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 29 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 41 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 42 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 43 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 44 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 47 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 58 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 59 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT CYS A 4 15.665 9.047 0.039 1.00 0.00 O +TER 62 CYS A 4 +END diff --git a/4AA-large/train/TTSA-traj-arrays.npz b/4AA-large/train/TTSA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..855c340732fdda9c2644726739d73c61958878ba --- /dev/null +++ b/4AA-large/train/TTSA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:faf51a348089f7d0b8f190716a4dee6760da56e1a785a17e3d8851be533a2884 +size 87440894 diff --git a/4AA-large/train/TTSA-traj-state0.pdb b/4AA-large/train/TTSA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7ee5b385afa2fa5b5bd28ac76b76e455f8eee612 --- /dev/null +++ b/4AA-large/train/TTSA-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.536 1.113 0.801 1.00 0.00 H +ATOM 3 H3 THR A 1 2.666 1.455 -1.005 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 23 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 24 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 25 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 26 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 27 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 28 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 29 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 39 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 40 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 51 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 52 OXT ALA A 4 15.666 9.033 0.016 1.00 0.00 O +TER 53 ALA A 4 +END diff --git a/4AA-large/train/TTSN-traj-arrays.npz b/4AA-large/train/TTSN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..608c279f2205e149ee19fc6e39c7cbdd366db9d9 --- /dev/null +++ b/4AA-large/train/TTSN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:30b3725975f5aaa5701254d3d7951bbbdc7d442631270b6ff493ecf5815b2771 +size 94100534 diff --git a/4AA-large/train/TTSN-traj-state0.pdb b/4AA-large/train/TTSN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..388e1b7858e724293b149ba963a0583b2e25426d --- /dev/null +++ b/4AA-large/train/TTSN-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.539 1.113 0.805 1.00 0.00 H +ATOM 3 H3 THR A 1 2.671 1.453 -1.008 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 23 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 24 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 25 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 26 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 27 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 28 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 29 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 39 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 40 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 50 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 51 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 52 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 53 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 54 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT ASN A 4 15.664 9.064 0.066 1.00 0.00 O +TER 57 ASN A 4 +END diff --git a/4AA-large/train/TVAG-traj-arrays.npz b/4AA-large/train/TVAG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..85ed4c6b20c33096e9c257558c8db6c5d5c38265 --- /dev/null +++ b/4AA-large/train/TVAG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:84974c1dbf4c2280d9e996a5584809af7573fb8bc6328e610cb04a51ab0755b9 +size 84126271 diff --git a/4AA-large/train/TVAG-traj-state0.pdb b/4AA-large/train/TVAG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e088392d8a42909b99c6e44a1e76970bc88b7adb --- /dev/null +++ b/4AA-large/train/TVAG-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.532 1.110 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.675 1.456 -1.011 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 40 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 48 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 49 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 50 OXT GLY A 4 15.647 9.040 -0.001 1.00 0.00 O +TER 51 GLY A 4 +END diff --git a/4AA-large/train/TVAL-traj-arrays.npz b/4AA-large/train/TVAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..221bbde6001e44bf4286d6df7c421b085c35d038 --- /dev/null +++ b/4AA-large/train/TVAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3288c3ae2dd6af51b37d65dc2339fb08a0e4c26272c232d322b4aff6aa241317 +size 104098783 diff --git a/4AA-large/train/TVAL-traj-state0.pdb b/4AA-large/train/TVAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8b0baa071b96f05ff8a8ff6f20f57551c3dfdc36 --- /dev/null +++ b/4AA-large/train/TVAL-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.536 1.113 0.801 1.00 0.00 H +ATOM 3 H3 THR A 1 2.677 1.449 -1.012 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 40 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 53 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 54 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 55 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 56 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 57 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 58 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 59 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT LEU A 4 15.666 9.059 0.058 1.00 0.00 O +TER 63 LEU A 4 +END diff --git a/4AA-large/train/TVDA-traj-arrays.npz b/4AA-large/train/TVDA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..167fbf789d62cfd6549b0ebfef6e563ffc1e40f6 --- /dev/null +++ b/4AA-large/train/TVDA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:246a57bd34d311ba19393719bc052ba40083dbe32475da09f50f4e0bacc569cc +size 92398505 diff --git a/4AA-large/train/TVDA-traj-state0.pdb b/4AA-large/train/TVDA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f0c538972055a4b63c7ac5e59d0e624b0b54be6 --- /dev/null +++ b/4AA-large/train/TVDA-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.676 1.450 -1.011 1.00 0.00 H +ATOM 3 H3 THR A 1 2.538 1.113 0.803 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 41 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 42 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 43 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 52 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT ALA A 4 15.666 9.037 0.003 1.00 0.00 O +TER 56 ALA A 4 +END diff --git a/4AA-large/train/TVDC-traj-arrays.npz b/4AA-large/train/TVDC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a711bb3585aa66e6d17e27ea1919adabed7dd0c4 --- /dev/null +++ b/4AA-large/train/TVDC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:76ce7a15c37ed3e6cbab4cd4889423125315fc7ccb845d57738870c903445282 +size 94068252 diff --git a/4AA-large/train/TVDC-traj-state0.pdb b/4AA-large/train/TVDC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ced36a50a8e15559ff8d386f56e760c880cd5b00 --- /dev/null +++ b/4AA-large/train/TVDC-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.676 1.454 -1.011 1.00 0.00 H +ATOM 3 H3 THR A 1 2.537 1.111 0.801 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 41 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 42 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 43 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 53 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 54 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT CYS A 4 15.666 9.048 0.031 1.00 0.00 O +TER 57 CYS A 4 +END diff --git a/4AA-large/train/TVDQ-traj-arrays.npz b/4AA-large/train/TVDQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..02e27e2d618ea6eb7e350dd9ca0c54b616be9ad8 --- /dev/null +++ b/4AA-large/train/TVDQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:243a92806dc9336538562097b8ae0cfaa6f6715ee5b05e39e8c22d519e83a435 +size 104065640 diff --git a/4AA-large/train/TVDQ-traj-state0.pdb b/4AA-large/train/TVDQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9d949816dbebf285208a76547913193d2dc7855a --- /dev/null +++ b/4AA-large/train/TVDQ-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.676 1.451 -1.012 1.00 0.00 H +ATOM 3 H3 THR A 1 2.535 1.115 0.800 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 41 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 42 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 43 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 55 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 56 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 57 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 58 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 59 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 60 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT GLN A 4 15.666 9.056 0.048 1.00 0.00 O +TER 63 GLN A 4 +END diff --git a/4AA-large/train/TVEG-traj-arrays.npz b/4AA-large/train/TVEG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c1988f9abdb5db833059f3aa1cbe1b03c2dca04e --- /dev/null +++ b/4AA-large/train/TVEG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ca3840b131922fef31d97258ebc89129b52bd2bec38b58df10a514ed69217130 +size 92361913 diff --git a/4AA-large/train/TVEG-traj-state0.pdb b/4AA-large/train/TVEG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d433a5db610cc9b56f4474b0921b1b7fbae45023 --- /dev/null +++ b/4AA-large/train/TVEG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.661 1.443 -1.000 1.00 0.00 H +ATOM 3 H3 THR A 1 2.549 1.116 0.816 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 42 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 43 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 44 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 45 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 46 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.647 9.043 -0.015 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-large/train/TVGD-traj-arrays.npz b/4AA-large/train/TVGD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4a95d4599a76649968370bf4b7bc9b711127c98f --- /dev/null +++ b/4AA-large/train/TVGD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b30beddafc95ca9e7f0e1ac0fbd56e55cc8be9d779fdf58f4eaf9adc4ebd9d00 +size 87445129 diff --git a/4AA-large/train/TVGD-traj-state0.pdb b/4AA-large/train/TVGD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..64aabaf35756815fbc3bbbea5d53a70e4fe7b4df --- /dev/null +++ b/4AA-large/train/TVGD-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.677 1.450 -1.011 1.00 0.00 H +ATOM 3 H3 THR A 1 2.531 1.112 0.795 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 38 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 39 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 40 N ASP A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 41 H ASP A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 42 CA ASP A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 43 HA ASP A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 44 CB ASP A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 45 HB2 ASP A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 46 HB3 ASP A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 47 CG ASP A 4 15.910 6.917 -1.195 1.00 0.00 C +ATOM 48 OD1 ASP A 4 16.474 5.948 -0.620 1.00 0.00 O +ATOM 49 OD2 ASP A 4 16.497 7.889 -1.741 1.00 0.00 O +ATOM 50 C ASP A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 51 O ASP A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 52 OXT ASP A 4 15.691 8.988 0.099 1.00 0.00 O +TER 53 ASP A 4 +END diff --git a/4AA-large/train/TVHK-traj-arrays.npz b/4AA-large/train/TVHK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c22469530019c15a0fa54bab8cee875a55af4fa3 --- /dev/null +++ b/4AA-large/train/TVHK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ddbcaed0e6c3b1d81c50646de8e55d3ee8ab3998b1f967a9571c99e648a13e4b +size 120697683 diff --git a/4AA-large/train/TVHK-traj-state0.pdb b/4AA-large/train/TVHK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..648775e2bb2cffa861c7c3bdbeaefe81dd53a931 --- /dev/null +++ b/4AA-large/train/TVHK-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.678 1.451 -1.012 1.00 0.00 H +ATOM 3 H3 THR A 1 2.533 1.110 0.797 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 41 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 42 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 43 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 44 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 45 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 46 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 47 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 48 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 64 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 65 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 66 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 67 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 68 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 69 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 70 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT LYS A 4 15.666 9.054 0.027 1.00 0.00 O +TER 73 LYS A 4 +END diff --git a/4AA-large/train/TVIL-traj-arrays.npz b/4AA-large/train/TVIL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2da2fb3538822f28dbded35d86ae766d09f07d48 --- /dev/null +++ b/4AA-large/train/TVIL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed5a4a392ec4d07f0f662a761fab0127250c37f153c0ebf4268f8086cd735965 +size 119024793 diff --git a/4AA-large/train/TVIL-traj-state0.pdb b/4AA-large/train/TVIL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..015ab657a242b8576b984041a39aeb1b5a862686 --- /dev/null +++ b/4AA-large/train/TVIL-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.535 1.118 0.802 1.00 0.00 H +ATOM 3 H3 THR A 1 2.679 1.448 -1.013 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 38 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 39 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 40 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 41 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 42 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 43 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 44 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 45 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 46 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 47 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 48 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 49 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 50 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 62 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 63 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 64 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 65 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 68 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT LEU A 4 15.666 9.062 0.048 1.00 0.00 O +TER 72 LEU A 4 +END diff --git a/4AA-large/train/TVPG-traj-arrays.npz b/4AA-large/train/TVPG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cb088b843ed64184ad3022a3e5f12e67b357a1df --- /dev/null +++ b/4AA-large/train/TVPG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bb6ac131babc71108523c919e83287b96da4f539e81f9c20f04c79d93d7f996d +size 90810903 diff --git a/4AA-large/train/TVPG-traj-state0.pdb b/4AA-large/train/TVPG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1e2a076767bbf048215fe0cd995256f73f422eb9 --- /dev/null +++ b/4AA-large/train/TVPG-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.674 1.455 -1.010 1.00 0.00 H +ATOM 3 H3 THR A 1 2.530 1.113 0.795 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 35 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 36 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 37 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 38 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 39 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 40 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 41 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 42 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 43 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 44 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 45 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 46 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 47 N GLY A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 48 H GLY A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 49 CA GLY A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 50 HA2 GLY A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 51 HA3 GLY A 4 9.064 9.762 -2.574 1.00 0.00 H +ATOM 52 C GLY A 4 10.932 10.800 -2.445 1.00 0.00 C +ATOM 53 O GLY A 4 11.677 10.999 -1.488 1.00 0.00 O +ATOM 54 OXT GLY A 4 10.658 11.508 -3.483 1.00 0.00 O +TER 55 GLY A 4 +END diff --git a/4AA-large/train/TVSE-traj-arrays.npz b/4AA-large/train/TVSE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..999339757fe307e2855af89f8bc1e30e664d3efc --- /dev/null +++ b/4AA-large/train/TVSE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e469d8ddfc1da4df2d493cfda078ae3fc0ea8e5616d60064c8d23ecb21a89ad +size 99103887 diff --git a/4AA-large/train/TVSE-traj-state0.pdb b/4AA-large/train/TVSE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d3cca054f71f7671fda866469d9e3f77fcfe4a6e --- /dev/null +++ b/4AA-large/train/TVSE-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.679 1.450 -1.013 1.00 0.00 H +ATOM 3 H3 THR A 1 2.534 1.113 0.799 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 41 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 42 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 54 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 55 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 56 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 57 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT GLU A 4 15.665 9.051 0.062 1.00 0.00 O +TER 60 GLU A 4 +END diff --git a/4AA-large/train/TVYT-traj-arrays.npz b/4AA-large/train/TVYT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3aa7ba77616d3061082f14be828805f5f4267cf8 --- /dev/null +++ b/4AA-large/train/TVYT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a268c5ca0d869091f08671c7a000e50f49f8eb937408aa02f9c64086513f1b8d +size 113978351 diff --git a/4AA-large/train/TVYT-traj-state0.pdb b/4AA-large/train/TVYT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ca8094050254720c40efaeaf6d98a089cf11ece --- /dev/null +++ b/4AA-large/train/TVYT-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.542 1.115 0.808 1.00 0.00 H +ATOM 3 H3 THR A 1 2.677 1.453 -1.012 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 42 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 43 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 44 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 45 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 46 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 47 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 48 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 49 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 50 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 51 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 52 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 61 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 62 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 63 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 64 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 65 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 66 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT THR A 4 15.668 9.039 -0.005 1.00 0.00 O +TER 69 THR A 4 +END diff --git a/4AA-large/train/TWEP-traj-arrays.npz b/4AA-large/train/TWEP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..27911b965a07b56f3f26a513dd578966f0516737 --- /dev/null +++ b/4AA-large/train/TWEP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:01d1ebb7a829e752b249b43e87320ff1d81b9b84acee5d55912b34f61f593dab +size 117354884 diff --git a/4AA-large/train/TWEP-traj-state0.pdb b/4AA-large/train/TWEP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c8b28129a133186ec4991275a3e469e25f8d1461 --- /dev/null +++ b/4AA-large/train/TWEP-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.679 1.458 -1.013 1.00 0.00 H +ATOM 3 H3 THR A 1 2.527 1.110 0.790 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 26 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 27 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 28 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 29 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 30 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 31 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 32 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 33 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 34 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 35 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 36 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 37 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 38 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 39 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 49 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 50 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 51 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 52 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 53 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 54 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 58 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 59 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 60 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 61 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 62 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 63 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 64 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 65 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 66 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 67 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 68 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 69 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 70 OXT PRO A 4 15.664 7.117 1.247 1.00 0.00 O +TER 71 PRO A 4 +END diff --git a/4AA-large/train/TWPT-traj-arrays.npz b/4AA-large/train/TWPT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f807e73b73806ffd95ed87a204bcd4e24b7fb94d --- /dev/null +++ b/4AA-large/train/TWPT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:efc8ce18ef83d0a5ec6286f9db9d3dd0db9bd4f7a807ddf70723f8e7af299090 +size 115864047 diff --git a/4AA-large/train/TWPT-traj-state0.pdb b/4AA-large/train/TWPT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a061c126024e0030ddcbd2beedd7948b2dfb0e3a --- /dev/null +++ b/4AA-large/train/TWPT-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.685 1.454 -1.017 1.00 0.00 H +ATOM 3 H3 THR A 1 2.528 1.114 0.794 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 26 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 27 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 28 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 29 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 30 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 31 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 32 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 33 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 34 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 35 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 36 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 37 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 38 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 39 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 43 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 44 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 45 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 46 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 47 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 48 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 49 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 50 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 51 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 52 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 53 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 54 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 55 N THR A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 56 H THR A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 57 CA THR A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 58 HA THR A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 59 CB THR A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 60 HB THR A 4 8.480 10.521 -3.491 1.00 0.00 H +ATOM 61 CG2 THR A 4 7.812 8.615 -2.753 1.00 0.00 C +ATOM 62 HG21 THR A 4 7.979 7.978 -1.885 1.00 0.00 H +ATOM 63 HG22 THR A 4 6.756 8.880 -2.811 1.00 0.00 H +ATOM 64 HG23 THR A 4 8.102 8.080 -3.657 1.00 0.00 H +ATOM 65 OG1 THR A 4 8.267 10.586 -1.436 1.00 0.00 O +ATOM 66 HG1 THR A 4 7.337 10.819 -1.487 1.00 0.00 H +ATOM 67 C THR A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 68 O THR A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 69 OXT THR A 4 10.682 11.505 -3.518 1.00 0.00 O +TER 70 THR A 4 +END diff --git a/4AA-large/train/TWSE-traj-arrays.npz b/4AA-large/train/TWSE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..55e988f086ceeb577a56b0c306cb046278811f84 --- /dev/null +++ b/4AA-large/train/TWSE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4da8589034f84dc49adc43ec64331ce583ee16def170a331e66916dea57a8a91 +size 112461771 diff --git a/4AA-large/train/TWSE-traj-state0.pdb b/4AA-large/train/TWSE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d6d10dd875ff54607ce260b181157a198d212a19 --- /dev/null +++ b/4AA-large/train/TWSE-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.529 1.110 0.792 1.00 0.00 H +ATOM 3 H3 THR A 1 2.680 1.457 -1.015 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 26 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 27 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 28 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 29 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 30 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 31 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 32 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 33 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 34 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 35 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 36 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 37 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 38 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 39 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 49 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 50 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 62 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 63 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 64 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 65 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT GLU A 4 15.666 9.054 0.062 1.00 0.00 O +TER 68 GLU A 4 +END diff --git a/4AA-large/train/TYES-traj-arrays.npz b/4AA-large/train/TYES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8a5abab99348cb786fad8e22d5ca41cf0e14af38 --- /dev/null +++ b/4AA-large/train/TYES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fa323a08057ce207288262b3c762912959cb73b068c349af29d5368902b94dc6 +size 107412964 diff --git a/4AA-large/train/TYES-traj-state0.pdb b/4AA-large/train/TYES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..217317d54f2fe306f5f8e9c69e51a60fde7f00c6 --- /dev/null +++ b/4AA-large/train/TYES-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.533 1.110 0.797 1.00 0.00 H +ATOM 3 H3 THR A 1 2.684 1.455 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 26 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 27 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 28 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 29 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 30 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 31 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 32 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 33 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 34 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 35 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 36 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 46 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 47 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 48 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 49 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 50 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 51 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 61 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 62 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT SER A 4 15.666 9.051 0.037 1.00 0.00 O +TER 65 SER A 4 +END diff --git a/4AA-large/train/TYKD-traj-arrays.npz b/4AA-large/train/TYKD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c1f77ec63beecd1b4149a19254460b19e18942f0 --- /dev/null +++ b/4AA-large/train/TYKD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:afccf7a0668a26871b45563d086cb14b0d2eb18e97bfeaaac758ad1947dc489b +size 120736125 diff --git a/4AA-large/train/TYKD-traj-state0.pdb b/4AA-large/train/TYKD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3152706dd1a005618213d2aaef00e3b5afe3dd3e --- /dev/null +++ b/4AA-large/train/TYKD-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.532 1.110 0.796 1.00 0.00 H +ATOM 3 H3 THR A 1 2.682 1.458 -1.016 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 26 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 27 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 28 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 29 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 30 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 31 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 32 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 33 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 34 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 35 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 36 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 49 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 52 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 53 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 54 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 55 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 56 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 57 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 58 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 68 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 69 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 70 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ASP A 4 15.664 9.061 0.077 1.00 0.00 O +TER 73 ASP A 4 +END diff --git a/4AA-large/train/TYQK-traj-arrays.npz b/4AA-large/train/TYQK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..417b577f4bded0d606530d2e8121ce1bd5825f65 --- /dev/null +++ b/4AA-large/train/TYQK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c9758ccccdbfaaa32736417192f20cf9103ee50cb25472b90fd1d12245cab89b +size 129085298 diff --git a/4AA-large/train/TYQK-traj-state0.pdb b/4AA-large/train/TYQK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6ddc4be8089728a8a47f4c17c50e964eb75e0e6c --- /dev/null +++ b/4AA-large/train/TYQK-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.685 1.452 -1.017 1.00 0.00 H +ATOM 3 H3 THR A 1 2.531 1.112 0.796 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 26 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 27 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 28 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 29 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 30 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 31 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 32 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 33 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 34 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 35 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 36 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 49 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 50 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 51 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 52 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 53 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 68 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 69 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 70 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 71 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 72 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 73 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 74 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 75 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT LYS A 4 15.666 9.053 0.045 1.00 0.00 O +TER 78 LYS A 4 +END diff --git a/4AA-large/train/TYTA-traj-arrays.npz b/4AA-large/train/TYTA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e1b2094737b032536a3c52e6ae92a4538daa15ac --- /dev/null +++ b/4AA-large/train/TYTA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:51b0536f541a0e01ba8a6a66b3676bd9b712f401013a6cb87ae7736a71fc9dd3 +size 104146428 diff --git a/4AA-large/train/TYTA-traj-state0.pdb b/4AA-large/train/TYTA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6175418b662b890b89da0d19e8258074891fb333 --- /dev/null +++ b/4AA-large/train/TYTA-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.685 1.452 -1.017 1.00 0.00 H +ATOM 3 H3 THR A 1 2.529 1.113 0.793 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 26 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 27 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 28 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 29 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 30 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 31 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 32 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 33 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 34 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 35 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 36 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 44 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 45 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 46 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 47 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 48 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 49 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 50 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 59 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT ALA A 4 15.666 9.033 0.020 1.00 0.00 O +TER 63 ALA A 4 +END diff --git a/4AA-large/train/VAFP-traj-arrays.npz b/4AA-large/train/VAFP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..20087b13ca9d284c0b56ad4f4c3419fc6567d00f --- /dev/null +++ b/4AA-large/train/VAFP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9e6c8fceea2473a982600899d5464ef994f46005c617cc616a09e0704d9da00d +size 105625818 diff --git a/4AA-large/train/VAFP-traj-state0.pdb b/4AA-large/train/VAFP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b43a645a2a3436103af6ecc09240867c2fc03336 --- /dev/null +++ b/4AA-large/train/VAFP-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.335 1.278 0.628 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.783 1.462 -1.076 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 27 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 37 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 38 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 39 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 40 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 41 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 42 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 43 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 44 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 45 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 46 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 47 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 51 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 52 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 53 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 54 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 55 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 56 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 57 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 58 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 59 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 60 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 61 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 62 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 63 OXT PRO A 4 15.666 7.076 1.225 1.00 0.00 O +TER 64 PRO A 4 +END diff --git a/4AA-large/train/VANF-traj-arrays.npz b/4AA-large/train/VANF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..33276f197fcd422a478b3bc4769c5566254c3f45 --- /dev/null +++ b/4AA-large/train/VANF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6a71dea246fb5533461cf1e3178f5d4849637d41633fa6a193b2fbc35895a9e9 +size 105691691 diff --git a/4AA-large/train/VANF-traj-state0.pdb b/4AA-large/train/VANF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..52812f0367b2f558db3567d28ff314a907fbdbe8 --- /dev/null +++ b/4AA-large/train/VANF-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.335 1.274 0.626 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.790 1.458 -1.079 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 27 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 37 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 38 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 39 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 40 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 41 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 51 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 52 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 53 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 54 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 55 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 56 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 57 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 58 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 59 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 60 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 61 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT PHE A 4 15.661 9.067 0.064 1.00 0.00 O +TER 64 PHE A 4 +END diff --git a/4AA-large/train/VASP-traj-arrays.npz b/4AA-large/train/VASP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eeaaf9c098b2cf2aa92b3519f51f5e4e29f4f117 --- /dev/null +++ b/4AA-large/train/VASP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a31973b618f3def96a069ac84508789b1b249a08d71d2c0a78c70da7fa538c74 +size 90705379 diff --git a/4AA-large/train/VASP-traj-state0.pdb b/4AA-large/train/VASP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b6a30a94859a77e0135666540d275a18da91f871 --- /dev/null +++ b/4AA-large/train/VASP-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.336 1.269 0.628 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.789 1.457 -1.079 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 27 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 37 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 38 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 42 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 43 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 44 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 45 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 46 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 47 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 48 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 49 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 50 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 51 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 52 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 53 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 54 OXT PRO A 4 15.666 7.083 1.226 1.00 0.00 O +TER 55 PRO A 4 +END diff --git a/4AA-large/train/VATR-traj-arrays.npz b/4AA-large/train/VATR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5f00c16cc344e0207cbb07b1b6ed9ef9c3eb64ab --- /dev/null +++ b/4AA-large/train/VATR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dfbfec1f79239365d592c08761ac4f1d01326e92ca7d58855de690e2fedd8d3e +size 112409056 diff --git a/4AA-large/train/VATR-traj-state0.pdb b/4AA-large/train/VATR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..01cb4a4e1fdb7c7c32b65ee0358316a855dd5c85 --- /dev/null +++ b/4AA-large/train/VATR-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.791 1.463 -1.081 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.332 1.274 0.623 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 27 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 35 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 36 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 37 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 38 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 39 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 40 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 41 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 53 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 54 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 55 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 56 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 57 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 58 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 59 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 60 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 61 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 62 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 63 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 64 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 65 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ARG A 4 15.665 9.049 0.064 1.00 0.00 O +TER 68 ARG A 4 +END diff --git a/4AA-large/train/VAVP-traj-arrays.npz b/4AA-large/train/VAVP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4ebaea377427e488f72ad7b8f23716e1c701fc79 --- /dev/null +++ b/4AA-large/train/VAVP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d8830574ecab85ad3a82ffafe33a65ec893342e6f12f357dc0c96336938c8cbe +size 99022585 diff --git a/4AA-large/train/VAVP-traj-state0.pdb b/4AA-large/train/VAVP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ff4b46e6ba66419f0f47eec345ac8dd8762e456a --- /dev/null +++ b/4AA-large/train/VAVP-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.338 1.272 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.785 1.459 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 27 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 36 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 37 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 38 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 39 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 42 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 47 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 48 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 49 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 50 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 51 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 52 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 53 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 54 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 55 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 56 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 57 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 58 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 59 OXT PRO A 4 15.666 7.077 1.225 1.00 0.00 O +TER 60 PRO A 4 +END diff --git a/4AA-large/train/VAVV-traj-arrays.npz b/4AA-large/train/VAVV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f8148e1547ea8436d83ec637345097d51f85784a --- /dev/null +++ b/4AA-large/train/VAVV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa2846e3e834ec124383f4a93446294e07de390de3cd79b67172a3f9e37fa5fa +size 102367782 diff --git a/4AA-large/train/VAVV-traj-state0.pdb b/4AA-large/train/VAVV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..556370e86aaccc8a2859a262e19731c5dbab860c --- /dev/null +++ b/4AA-large/train/VAVV-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.336 1.273 0.628 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.787 1.465 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 27 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 36 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 37 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 38 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 39 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 42 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 52 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 53 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 54 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 55 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 57 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 58 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT VAL A 4 15.666 9.051 0.057 1.00 0.00 O +TER 62 VAL A 4 +END diff --git a/4AA-large/train/VCEE-traj-arrays.npz b/4AA-large/train/VCEE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..272025d3283e0dd185104f829007f069e2ff70c6 --- /dev/null +++ b/4AA-large/train/VCEE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:176cbb83e61e52d899072327b1e9487918648e0ab46c0904af940b5aa89a5808 +size 100718592 diff --git a/4AA-large/train/VCEE-traj-state0.pdb b/4AA-large/train/VCEE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..38a44fb4d09c80a45e2f46bd0f11aa9e5b60a6e9 --- /dev/null +++ b/4AA-large/train/VCEE-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.786 1.461 -1.078 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.275 0.628 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 27 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 28 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 38 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 39 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 40 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 41 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 42 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 43 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 55 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 56 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 57 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 58 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT GLU A 4 15.666 9.053 0.053 1.00 0.00 O +TER 61 GLU A 4 +END diff --git a/4AA-large/train/VCFA-traj-arrays.npz b/4AA-large/train/VCFA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..31e8a1aaca695d65cecd47dd842365ec26f3dd22 --- /dev/null +++ b/4AA-large/train/VCFA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f330704c2ba6a83ebc09d6fc643db47b2b30dc0c6a5648a81aa3698917d417d6 +size 100693075 diff --git a/4AA-large/train/VCFA-traj-state0.pdb b/4AA-large/train/VCFA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3c32b46563e02fe54de73241e90df4fc786b3cc0 --- /dev/null +++ b/4AA-large/train/VCFA-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.271 0.628 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.788 1.460 -1.079 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 27 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 28 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 39 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 40 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 41 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 42 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 43 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 44 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 45 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 46 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 47 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 48 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 57 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT ALA A 4 15.666 9.035 -0.017 1.00 0.00 O +TER 61 ALA A 4 +END diff --git a/4AA-large/train/VCFC-traj-arrays.npz b/4AA-large/train/VCFC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0a8dd889c7c0fe7c07f2c4bb98f1063350251ec2 --- /dev/null +++ b/4AA-large/train/VCFC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b452730542b2916a144c756fa132bdcc8adcf0bd282418dfbf7e14e870357851 +size 102368424 diff --git a/4AA-large/train/VCFC-traj-state0.pdb b/4AA-large/train/VCFC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..afba2c563e5baf85d98335d365bc32fbdfa84066 --- /dev/null +++ b/4AA-large/train/VCFC-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.785 1.459 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.280 0.630 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 27 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 28 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 39 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 40 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 41 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 42 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 43 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 44 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 45 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 46 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 47 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 48 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 58 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 59 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT CYS A 4 15.666 9.046 0.010 1.00 0.00 O +TER 62 CYS A 4 +END diff --git a/4AA-large/train/VCHH-traj-arrays.npz b/4AA-large/train/VCHH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..763731caaffdca5f3283a09e09b6fcf4c03768af --- /dev/null +++ b/4AA-large/train/VCHH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f0a0278dc5984dd92d265c3f5d61effd00020088eb605ddd8e77e43d62dc38ab +size 107382931 diff --git a/4AA-large/train/VCHH-traj-state0.pdb b/4AA-large/train/VCHH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5bc0e9d88b917b381b567efc6e961268ddaa9bc4 --- /dev/null +++ b/4AA-large/train/VCHH-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.341 1.271 0.635 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.780 1.460 -1.074 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 27 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 28 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 39 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 40 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 41 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 42 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 43 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 44 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 45 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 55 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 56 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 57 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 58 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 59 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 60 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 61 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 62 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT HIS A 4 15.663 9.065 0.046 1.00 0.00 O +TER 65 HIS A 4 +END diff --git a/4AA-large/train/VDAE-traj-arrays.npz b/4AA-large/train/VDAE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8e2f2adc03e35e235627c9bd07b3b97052f85499 --- /dev/null +++ b/4AA-large/train/VDAE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6d678773b38db736f9d248492f5029a8990e7a7350a365e5d44f56e0639ae7af +size 94142196 diff --git a/4AA-large/train/VDAE-traj-state0.pdb b/4AA-large/train/VDAE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..374a1e1c452eb67da8688947051920a01b47794e --- /dev/null +++ b/4AA-large/train/VDAE-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.334 1.274 0.626 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.787 1.461 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 27 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 28 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 29 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 38 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 49 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 50 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 51 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 52 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 53 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 54 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT GLU A 4 15.665 9.050 0.067 1.00 0.00 O +TER 57 GLU A 4 +END diff --git a/4AA-large/train/VDAS-traj-arrays.npz b/4AA-large/train/VDAS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..60afca9ef74220a5d178e502fa04b7fd3efd1ed7 --- /dev/null +++ b/4AA-large/train/VDAS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c451c1ae6a5f9507b81916f3429eb95601ac459e9f2918444a45ba0169436a4f +size 87458180 diff --git a/4AA-large/train/VDAS-traj-state0.pdb b/4AA-large/train/VDAS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4947aaa38bbb2aa64107070500f0f3aa1252b4da --- /dev/null +++ b/4AA-large/train/VDAS-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.341 1.275 0.637 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.781 1.459 -1.075 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 27 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 28 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 29 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 38 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 49 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 50 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 51 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 52 OXT SER A 4 15.666 9.046 0.051 1.00 0.00 O +TER 53 SER A 4 +END diff --git a/4AA-large/train/VDEE-traj-arrays.npz b/4AA-large/train/VDEE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..614b5a13bbc19bd6f31e8163bd183c747e35bc7f --- /dev/null +++ b/4AA-large/train/VDEE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e998eeb47095d618a9c9e7e42238f46374fe7f90e3a0c517506b1e8224970464 +size 102379419 diff --git a/4AA-large/train/VDEE-traj-state0.pdb b/4AA-large/train/VDEE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ba4164db539dec8bc4c3fbe98b1f1b051df9ec92 --- /dev/null +++ b/4AA-large/train/VDEE-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.334 1.270 0.624 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.791 1.460 -1.080 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 27 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 28 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 29 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 39 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 40 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 41 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 42 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 43 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 44 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 54 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 55 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 56 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 57 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 58 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 59 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT GLU A 4 15.666 9.053 0.053 1.00 0.00 O +TER 62 GLU A 4 +END diff --git a/4AA-large/train/VDHT-traj-arrays.npz b/4AA-large/train/VDHT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a45897261bbb65bab8ff34b2718aa8040de5e266 --- /dev/null +++ b/4AA-large/train/VDHT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5d28462e8f35edaa11ff72f9732a142b8f714fcd1760f1fc9d0a075d3ea46962 +size 104030378 diff --git a/4AA-large/train/VDHT-traj-state0.pdb b/4AA-large/train/VDHT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f421dc3e3a7f11ad87b01dbd2043e746403f0cb5 --- /dev/null +++ b/4AA-large/train/VDHT-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-15 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.345 1.269 0.640 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.772 1.467 -1.071 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 27 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 28 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 29 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 39 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 40 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 41 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 42 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 43 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 44 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 45 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 46 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 54 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 55 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 56 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 57 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 58 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 59 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 60 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT THR A 4 15.668 9.044 0.002 1.00 0.00 O +TER 63 THR A 4 +END diff --git a/4AA-large/train/VDIR-traj-arrays.npz b/4AA-large/train/VDIR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..055592c4be9ea54aa68264bedaa4faedc48e962e --- /dev/null +++ b/4AA-large/train/VDIR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e87b716c748406f9f8a04ec268f7141cd3073c95a7512c924ad70b134819f978 +size 124086225 diff --git a/4AA-large/train/VDIR-traj-state0.pdb b/4AA-large/train/VDIR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2fdd0cfe499db28b7593bbaa5bfe1165df6bd1be --- /dev/null +++ b/4AA-large/train/VDIR-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.346 1.274 0.644 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.772 1.455 -1.070 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 27 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 28 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 29 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 36 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 37 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 38 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 39 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 40 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 41 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 42 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 43 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 44 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 45 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 46 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 47 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 48 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 64 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 65 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 66 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 67 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 68 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 69 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 70 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 71 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 72 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT ARG A 4 15.666 9.052 0.055 1.00 0.00 O +TER 75 ARG A 4 +END diff --git a/4AA-large/train/VDLV-traj-arrays.npz b/4AA-large/train/VDLV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5d04a27cf481c6867fc1a44ac84ebedf715296ad --- /dev/null +++ b/4AA-large/train/VDLV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e83bb2ece5a0f25134f0894b596b38fdc6e24f98b2995bc20d1e5354e0f343f0 +size 110728268 diff --git a/4AA-large/train/VDLV-traj-state0.pdb b/4AA-large/train/VDLV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b6ff6e058f38b8f33e77671ee6b8b06b8094d417 --- /dev/null +++ b/4AA-large/train/VDLV-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.336 1.276 0.629 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.784 1.461 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 27 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 28 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 29 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 41 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 42 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 43 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 44 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 47 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 57 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 58 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 59 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 60 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 63 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT VAL A 4 15.666 9.054 0.054 1.00 0.00 O +TER 67 VAL A 4 +END diff --git a/4AA-large/train/VDQP-traj-arrays.npz b/4AA-large/train/VDQP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3513a068a563bab0ec865bb49cbf24051ec8e853 --- /dev/null +++ b/4AA-large/train/VDQP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:128d9d531687ef330320752d3dd3d4bab81cf2a9cd066eb8ec1b3f5bffff30b7 +size 103999420 diff --git a/4AA-large/train/VDQP-traj-state0.pdb b/4AA-large/train/VDQP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..35641f3df9dd62126c55b8c2081e7af78004defe --- /dev/null +++ b/4AA-large/train/VDQP-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.782 1.461 -1.075 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.338 1.275 0.632 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 27 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 28 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 29 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 42 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 43 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 44 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 45 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 46 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 50 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 51 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 52 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 53 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 54 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 55 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 56 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 57 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 58 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 59 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 60 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 61 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 62 OXT PRO A 4 15.666 7.081 1.226 1.00 0.00 O +TER 63 PRO A 4 +END diff --git a/4AA-large/train/VDSA-traj-arrays.npz b/4AA-large/train/VDSA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..04ac773c9cebf4cce556fae4ce6e5d81af35d314 --- /dev/null +++ b/4AA-large/train/VDSA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2e02dc63494ac3c54de0a969cc23ac3953c621f90453eb9de74f7bac2d116036 +size 87454728 diff --git a/4AA-large/train/VDSA-traj-state0.pdb b/4AA-large/train/VDSA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..30f468350ef6cb3a8f6a104d1c3d2ac1680f17f3 --- /dev/null +++ b/4AA-large/train/VDSA-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-10-02 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.784 1.464 -1.078 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.273 0.629 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 27 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 28 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 29 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 39 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 40 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 51 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 52 OXT ALA A 4 15.666 9.033 0.017 1.00 0.00 O +TER 53 ALA A 4 +END diff --git a/4AA-large/train/VEDA-traj-arrays.npz b/4AA-large/train/VEDA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cb2fc6a8634d14332cec6a5901778a038a009166 --- /dev/null +++ b/4AA-large/train/VEDA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b0697224d02d4823ac84185e2f5a3ea86b2b42783a5d4e4c6ff153651282d0db +size 94107714 diff --git a/4AA-large/train/VEDA-traj-state0.pdb b/4AA-large/train/VEDA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf8f75e2309889b1664f03e94e8810722eead168 --- /dev/null +++ b/4AA-large/train/VEDA-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.782 1.457 -1.075 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.276 0.630 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 30 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 31 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 32 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 42 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 43 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 44 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 53 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT ALA A 4 15.666 9.037 0.004 1.00 0.00 O +TER 57 ALA A 4 +END diff --git a/4AA-large/train/VEEE-traj-arrays.npz b/4AA-large/train/VEEE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5686c6ec478cadd135e8bb63538dda79c1da9193 --- /dev/null +++ b/4AA-large/train/VEEE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:02f93a183298d175472cf0834faac8b986849fc73cee250a38a20c642daaa36f +size 107409436 diff --git a/4AA-large/train/VEEE-traj-state0.pdb b/4AA-large/train/VEEE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..014c1d7bc9c08da6e46a3e39ccc3e677578a6cd9 --- /dev/null +++ b/4AA-large/train/VEEE-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.784 1.458 -1.076 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.275 0.631 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 30 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 31 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 32 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 42 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 43 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 44 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 45 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 46 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 47 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 59 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 60 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 61 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 62 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT GLU A 4 15.666 9.053 0.053 1.00 0.00 O +TER 65 GLU A 4 +END diff --git a/4AA-large/train/VEFL-traj-arrays.npz b/4AA-large/train/VEFL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f790f054245660d7c81d1dd921ef1b15d3c22525 --- /dev/null +++ b/4AA-large/train/VEFL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d60a0afca34068827ec9ec720bef5130a75bbf12186d730e61ea17987dc347e9 +size 122362997 diff --git a/4AA-large/train/VEFL-traj-state0.pdb b/4AA-large/train/VEFL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c5e93bc873a8d74e5f173e2040f182aa6689dfc3 --- /dev/null +++ b/4AA-large/train/VEFL-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.769 1.472 -1.070 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.342 1.270 0.637 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 30 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 31 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 32 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 42 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 43 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 44 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 45 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 46 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 47 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 48 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 49 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 50 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 51 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 52 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 64 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 65 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 66 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 67 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 68 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 69 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 70 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 71 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT LEU A 4 15.667 9.064 0.019 1.00 0.00 O +TER 74 LEU A 4 +END diff --git a/4AA-large/train/VEGE-traj-arrays.npz b/4AA-large/train/VEGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..87b6bc9f77cf264df00c138eb64469bfd170d0e0 --- /dev/null +++ b/4AA-large/train/VEGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:818ef6afd710703afec300b7c997d9f88cd925fe06e7535a4e4ee5daf6d43600 +size 94178294 diff --git a/4AA-large/train/VEGE-traj-state0.pdb b/4AA-large/train/VEGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..048b648339de8a01cceccecb744a699b4bdd3ae3 --- /dev/null +++ b/4AA-large/train/VEGE-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.336 1.276 0.629 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.786 1.460 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 30 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 31 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 32 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 39 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 40 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 41 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 42 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 43 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 44 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 45 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 46 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 47 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 48 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 49 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 50 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 51 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 52 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 53 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 54 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 55 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 56 OXT GLU A 4 15.694 8.981 0.068 1.00 0.00 O +TER 57 GLU A 4 +END diff --git a/4AA-large/train/VEGK-traj-arrays.npz b/4AA-large/train/VEGK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9847af3af2def08096c511405f45775819fd5e14 --- /dev/null +++ b/4AA-large/train/VEGK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d497592ca040c31e1fcb06f6b0894f5278798fd8e98472fa7e098075182cd416 +size 105863759 diff --git a/4AA-large/train/VEGK-traj-state0.pdb b/4AA-large/train/VEGK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2681f62161b371c836dca4e81e16e17bb50087db --- /dev/null +++ b/4AA-large/train/VEGK-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.783 1.464 -1.076 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.276 0.631 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 30 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 31 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 32 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 39 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 40 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 41 N LYS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 42 H LYS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 43 CA LYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 44 HA LYS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 45 CB LYS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 46 HB2 LYS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 47 HB3 LYS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 48 CG LYS A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 49 HG2 LYS A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 50 HG3 LYS A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 51 CD LYS A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 52 HD2 LYS A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 53 HD3 LYS A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 54 CE LYS A 4 17.972 6.202 -2.389 1.00 0.00 C +ATOM 55 HE2 LYS A 4 18.334 7.231 -2.380 1.00 0.00 H +ATOM 56 HE3 LYS A 4 18.315 5.689 -1.491 1.00 0.00 H +ATOM 57 NZ LYS A 4 18.493 5.510 -3.577 1.00 0.00 N +ATOM 58 HZ1 LYS A 4 18.176 5.986 -4.410 1.00 0.00 H +ATOM 59 HZ2 LYS A 4 19.503 5.512 -3.552 1.00 0.00 H +ATOM 60 HZ3 LYS A 4 18.159 4.557 -3.585 1.00 0.00 H +ATOM 61 C LYS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 62 O LYS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 63 OXT LYS A 4 15.693 8.980 0.064 1.00 0.00 O +TER 64 LYS A 4 +END diff --git a/4AA-large/train/VEGT-traj-arrays.npz b/4AA-large/train/VEGT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ad9b31500b0233ae55a828b35933d625e3a7aea6 --- /dev/null +++ b/4AA-large/train/VEGT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9629d6d2beacde58f74921da23722d9ad681575ef058ea6dea2c4426510a7d52 +size 92515563 diff --git a/4AA-large/train/VEGT-traj-state0.pdb b/4AA-large/train/VEGT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0c9ac0b5af63f1efb9a9dcd5f9b5c95dc16fb6c9 --- /dev/null +++ b/4AA-large/train/VEGT-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.788 1.462 -1.079 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.282 0.631 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 30 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 31 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 32 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 39 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 40 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 41 N THR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 42 H THR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 43 CA THR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 44 HA THR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 45 CB THR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 46 HB THR A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 47 CG2 THR A 4 13.878 5.475 -1.244 1.00 0.00 C +ATOM 48 HG21 THR A 4 12.788 5.473 -1.271 1.00 0.00 H +ATOM 49 HG22 THR A 4 14.264 4.962 -2.125 1.00 0.00 H +ATOM 50 HG23 THR A 4 14.220 4.962 -0.346 1.00 0.00 H +ATOM 51 OG1 THR A 4 13.934 7.587 -2.411 1.00 0.00 O +ATOM 52 HG1 THR A 4 14.274 7.135 -3.187 1.00 0.00 H +ATOM 53 C THR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 54 O THR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 55 OXT THR A 4 15.695 8.970 0.038 1.00 0.00 O +TER 56 THR A 4 +END diff --git a/4AA-large/train/VERG-traj-arrays.npz b/4AA-large/train/VERG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..18e7dbe02fd80cab79959b74ecdd10abf692dd99 --- /dev/null +++ b/4AA-large/train/VERG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e9cf0fe483f41df05660860e2ffb35861faf15efdea083e98cd3c2d67024d058 +size 109000669 diff --git a/4AA-large/train/VERG-traj-state0.pdb b/4AA-large/train/VERG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf6909f451381859a7bfae886087c9839e113dcb --- /dev/null +++ b/4AA-large/train/VERG-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.274 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.785 1.457 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 30 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 31 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 32 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 48 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 49 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 50 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 51 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 52 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 53 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 54 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 55 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 56 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 63 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 64 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 65 OXT GLY A 4 15.647 9.042 -0.025 1.00 0.00 O +TER 66 GLY A 4 +END diff --git a/4AA-large/train/VFDA-traj-arrays.npz b/4AA-large/train/VFDA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1492a0155b73cf1d94cbd2d04c7420ce45e2a85b --- /dev/null +++ b/4AA-large/train/VFDA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b31a73aef33cc54671a9941ac488a473638694cb5fc84f144b3907f405729e7 +size 102442193 diff --git a/4AA-large/train/VFDA-traj-state0.pdb b/4AA-large/train/VFDA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7993cdce23bf328477437a2c0c29b787fecfac49 --- /dev/null +++ b/4AA-large/train/VFDA-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.784 1.461 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.279 0.630 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 27 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 28 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 29 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 30 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 31 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 32 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 33 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 34 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 35 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 36 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 37 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 47 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 48 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 49 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 58 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ALA A 4 15.666 9.038 0.004 1.00 0.00 O +TER 62 ALA A 4 +END diff --git a/4AA-large/train/VFHL-traj-arrays.npz b/4AA-large/train/VFHL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5ffb185955f7af2549e1565f8164b4e09199f82d --- /dev/null +++ b/4AA-large/train/VFHL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cf2ffdfbc94ac3529963729a312f6e50552bcc988f0e01a4a209fa3d351c4a58 +size 125717044 diff --git a/4AA-large/train/VFHL-traj-state0.pdb b/4AA-large/train/VFHL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e6d4e7f080ecc437c626440728fc05984c191f6 --- /dev/null +++ b/4AA-large/train/VFHL-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.776 1.461 -1.072 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.287 0.634 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 27 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 28 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 29 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 30 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 31 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 32 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 33 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 34 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 35 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 36 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 37 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 47 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 48 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 49 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 50 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 51 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 52 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 53 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 54 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 66 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 67 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 68 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 69 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 70 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 71 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 72 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 73 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LEU A 4 15.667 9.066 0.021 1.00 0.00 O +TER 76 LEU A 4 +END diff --git a/4AA-large/train/VFQL-traj-arrays.npz b/4AA-large/train/VFQL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..49f90ffef1f379cf5ddd1062ca5e319a35834fa6 --- /dev/null +++ b/4AA-large/train/VFQL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:30280e678b81b7c42974c28a5d0d1e9378c17eb5453c5a909c1624afd3a2194c +size 125712674 diff --git a/4AA-large/train/VFQL-traj-state0.pdb b/4AA-large/train/VFQL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3dda613e69a8f2b4ef554d83f1d19d30eeb06052 --- /dev/null +++ b/4AA-large/train/VFQL-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.783 1.461 -1.076 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.272 0.630 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 27 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 28 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 29 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 30 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 31 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 32 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 33 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 34 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 35 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 36 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 37 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 50 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 51 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 52 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 53 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 54 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 66 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 67 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 68 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 69 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 70 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 71 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 72 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 73 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LEU A 4 15.667 9.063 0.038 1.00 0.00 O +TER 76 LEU A 4 +END diff --git a/4AA-large/train/VFRE-traj-arrays.npz b/4AA-large/train/VFRE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..20543d0144a5001a0f02bd52a9eb1b030c503c2e --- /dev/null +++ b/4AA-large/train/VFRE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:45cfa1e2b9e485919ce44c036aa860666dbdec583aed0bbb3a818937bf7610e0 +size 130669567 diff --git a/4AA-large/train/VFRE-traj-state0.pdb b/4AA-large/train/VFRE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9928c1b5f007b72cfbd21d46febd627942d96f24 --- /dev/null +++ b/4AA-large/train/VFRE-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.336 1.274 0.629 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.781 1.455 -1.075 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 27 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 28 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 29 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 30 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 31 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 32 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 33 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 34 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 35 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 36 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 37 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 53 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 54 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 55 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 56 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 57 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 58 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 59 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 60 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 61 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 71 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 72 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 73 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 74 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 75 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 76 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT GLU A 4 15.666 9.053 0.044 1.00 0.00 O +TER 79 GLU A 4 +END diff --git a/4AA-large/train/VFVA-traj-arrays.npz b/4AA-large/train/VFVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..25977c5288e28ad032e58775930505c2f4b7d16b --- /dev/null +++ b/4AA-large/train/VFVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b25ddf9286698d44082e81c395f852252643b6309cf0a4e92cb18618f6c70c1d +size 109137572 diff --git a/4AA-large/train/VFVA-traj-state0.pdb b/4AA-large/train/VFVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5b7a2fd970efd238933b0d735db6d551930afbdf --- /dev/null +++ b/4AA-large/train/VFVA-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-10-02 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.780 1.455 -1.074 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.343 1.265 0.636 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 27 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 28 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 29 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 30 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 31 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 32 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 33 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 34 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 35 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 36 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 37 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 46 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 47 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 48 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 49 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 52 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 53 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 62 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ALA A 4 15.666 9.034 0.016 1.00 0.00 O +TER 66 ALA A 4 +END diff --git a/4AA-large/train/VFVL-traj-arrays.npz b/4AA-large/train/VFVL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2c02312c86d9c38148ee480f99da0c9c8f4778d2 --- /dev/null +++ b/4AA-large/train/VFVL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8fc79b1b7f68df504d049194a29181d23de6283bde6f5902bbc047c18b35f925 +size 124102993 diff --git a/4AA-large/train/VFVL-traj-state0.pdb b/4AA-large/train/VFVL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6058c74d575c0702191347e8b40fdaa97d830631 --- /dev/null +++ b/4AA-large/train/VFVL-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.781 1.465 -1.075 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.278 0.631 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 27 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 28 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 29 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 30 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 31 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 32 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 33 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 34 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 35 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 36 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 37 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 46 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 47 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 48 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 49 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 52 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 53 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 65 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 66 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 67 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 68 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 69 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 70 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 71 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 72 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT LEU A 4 15.666 9.063 0.052 1.00 0.00 O +TER 75 LEU A 4 +END diff --git a/4AA-large/train/VGDN-traj-arrays.npz b/4AA-large/train/VGDN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..775a79fc8b95984cfb27516ea2fe2c89bed14c33 --- /dev/null +++ b/4AA-large/train/VGDN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7ba134cf3b56e9a3a5f76faf1a1fb6ffc5ab55e2288dd13a7f77c88c3a33d864 +size 87371170 diff --git a/4AA-large/train/VGDN-traj-state0.pdb b/4AA-large/train/VGDN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7e77ae3d94380ebbd75789dd5a54f2e7003c54f2 --- /dev/null +++ b/4AA-large/train/VGDN-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.789 1.468 -1.080 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.334 1.270 0.624 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 24 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 25 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 26 N ASP A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 27 H ASP A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 28 CA ASP A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 29 HA ASP A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 30 CB ASP A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 31 HB2 ASP A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 32 HB3 ASP A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 33 CG ASP A 3 10.405 8.884 1.195 1.00 0.00 C +ATOM 34 OD1 ASP A 3 9.787 9.820 0.620 1.00 0.00 O +ATOM 35 OD2 ASP A 3 11.536 8.978 1.741 1.00 0.00 O +ATOM 36 C ASP A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 37 O ASP A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 38 N ASN A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 39 H ASN A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 40 CA ASN A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 41 HA ASN A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 42 CB ASN A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 43 HB2 ASN A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 44 HB3 ASN A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 45 CG ASN A 4 15.863 7.067 -1.232 1.00 0.00 C +ATOM 46 OD1 ASN A 4 16.480 7.604 -0.315 1.00 0.00 O +ATOM 47 ND2 ASN A 4 16.468 6.477 -2.266 1.00 0.00 N +ATOM 48 HD21 ASN A 4 17.477 6.461 -2.315 1.00 0.00 H +ATOM 49 HD22 ASN A 4 15.914 6.050 -2.994 1.00 0.00 H +ATOM 50 C ASN A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 51 O ASN A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 52 OXT ASN A 4 15.599 9.166 0.052 1.00 0.00 O +TER 53 ASN A 4 +END diff --git a/4AA-large/train/VGEA-traj-arrays.npz b/4AA-large/train/VGEA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6163248ed4e823349b57d7b8a54e5e9c9e982303 --- /dev/null +++ b/4AA-large/train/VGEA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e6472280afa1213d1f072c588281c970ff2b40c20bbab0328a9408977be11643 +size 85658693 diff --git a/4AA-large/train/VGEA-traj-state0.pdb b/4AA-large/train/VGEA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3be2998e7f5a9417b3d7e0745d88ea1c175ce87a --- /dev/null +++ b/4AA-large/train/VGEA-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.340 1.272 0.634 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.784 1.459 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 24 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 25 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 26 N GLU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 27 H GLU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 28 CA GLU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 29 HA GLU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 30 CB GLU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 31 HB2 GLU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 32 HB3 GLU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 33 CG GLU A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 34 HG2 GLU A 3 11.479 8.736 1.186 1.00 0.00 H +ATOM 35 HG3 GLU A 3 10.090 9.404 0.296 1.00 0.00 H +ATOM 36 CD GLU A 3 9.994 9.673 2.429 1.00 0.00 C +ATOM 37 OE1 GLU A 3 10.716 9.556 3.454 1.00 0.00 O +ATOM 38 OE2 GLU A 3 8.967 10.397 2.334 1.00 0.00 O +ATOM 39 C GLU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 40 O GLU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 41 N ALA A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 42 H ALA A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 43 CA ALA A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 44 HA ALA A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 45 CB ALA A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 49 C ALA A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 50 O ALA A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 51 OXT ALA A 4 15.601 9.132 0.007 1.00 0.00 O +TER 52 ALA A 4 +END diff --git a/4AA-large/train/VGKR-traj-arrays.npz b/4AA-large/train/VGKR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..30d65964f831d55c26293aecf612fbdf5112e3b2 --- /dev/null +++ b/4AA-large/train/VGKR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:74eb120af307cade88ec6ff07cda3521f0337c830ff938bf6adef85342cc8d58 +size 120664731 diff --git a/4AA-large/train/VGKR-traj-state0.pdb b/4AA-large/train/VGKR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..41f6679665fe7e005d6323825c180b06ee359c17 --- /dev/null +++ b/4AA-large/train/VGKR-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.269 0.627 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.788 1.461 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 24 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 25 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 26 N LYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 27 H LYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 28 CA LYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 29 HA LYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 30 CB LYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 31 HB2 LYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 32 HB3 LYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 33 CG LYS A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 34 HG2 LYS A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 35 HG3 LYS A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 36 CD LYS A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 37 HD2 LYS A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 38 HD3 LYS A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 39 CE LYS A 3 10.681 11.050 2.389 1.00 0.00 C +ATOM 40 HE2 LYS A 3 11.763 10.916 2.380 1.00 0.00 H +ATOM 41 HE3 LYS A 3 10.374 11.585 1.491 1.00 0.00 H +ATOM 42 NZ LYS A 3 10.293 11.824 3.577 1.00 0.00 N +ATOM 43 HZ1 LYS A 3 10.578 11.328 4.410 1.00 0.00 H +ATOM 44 HZ2 LYS A 3 10.744 12.727 3.552 1.00 0.00 H +ATOM 45 HZ3 LYS A 3 9.291 11.948 3.585 1.00 0.00 H +ATOM 46 C LYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 47 O LYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 48 N ARG A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 49 H ARG A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 50 CA ARG A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 51 HA ARG A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 52 CB ARG A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 53 HB2 ARG A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 54 HB3 ARG A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 55 CG ARG A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 56 HG2 ARG A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 57 HG3 ARG A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 58 CD ARG A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 59 HD2 ARG A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 60 HD3 ARG A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 61 NE ARG A 4 17.903 6.403 -2.425 1.00 0.00 N +ATOM 62 HE ARG A 4 18.378 6.853 -1.655 1.00 0.00 H +ATOM 63 CZ ARG A 4 18.636 5.855 -3.389 1.00 0.00 C +ATOM 64 NH1 ARG A 4 18.083 5.245 -4.434 1.00 0.00 N +ATOM 65 HH11 ARG A 4 17.078 5.189 -4.509 1.00 0.00 H +ATOM 66 HH12 ARG A 4 18.672 4.840 -5.148 1.00 0.00 H +ATOM 67 NH2 ARG A 4 19.960 5.930 -3.287 1.00 0.00 N +ATOM 68 HH21 ARG A 4 20.376 6.394 -2.492 1.00 0.00 H +ATOM 69 HH22 ARG A 4 20.543 5.523 -4.004 1.00 0.00 H +ATOM 70 C ARG A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 71 O ARG A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 72 OXT ARG A 4 15.601 9.149 0.043 1.00 0.00 O +TER 73 ARG A 4 +END diff --git a/4AA-large/train/VGLP-traj-arrays.npz b/4AA-large/train/VGLP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9fbccda6d17fd3848cc39c188e88d70fd16fa6c0 --- /dev/null +++ b/4AA-large/train/VGLP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b523d7db4c9be0f45f0bddf6f94d25a64894b6df52ba8f8d36504310639ca67f +size 98981126 diff --git a/4AA-large/train/VGLP-traj-state0.pdb b/4AA-large/train/VGLP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bba86a705885d768afe023624ca08bf43da75610 --- /dev/null +++ b/4AA-large/train/VGLP-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.790 1.463 -1.080 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.278 0.630 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 24 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 25 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 26 N LEU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 27 H LEU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 28 CA LEU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 29 HA LEU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 30 CB LEU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 31 HB2 LEU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 32 HB3 LEU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 33 CG LEU A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 34 HG LEU A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 35 CD1 LEU A 3 9.974 9.630 -0.063 1.00 0.00 C +ATOM 36 HD11 LEU A 3 8.892 9.764 -0.055 1.00 0.00 H +ATOM 37 HD12 LEU A 3 10.460 10.606 -0.090 1.00 0.00 H +ATOM 38 HD13 LEU A 3 10.262 9.057 -0.944 1.00 0.00 H +ATOM 39 CD2 LEU A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 40 HD21 LEU A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 41 HD22 LEU A 3 10.487 10.661 2.400 1.00 0.00 H +ATOM 42 HD23 LEU A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 43 C LEU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 44 O LEU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 45 N PRO A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 46 CD PRO A 4 11.675 9.035 0.000 1.00 0.00 C +ATOM 47 HD2 PRO A 4 11.365 9.286 1.014 1.00 0.00 H +ATOM 48 HD3 PRO A 4 10.800 8.999 -0.649 1.00 0.00 H +ATOM 49 CG PRO A 4 12.736 9.958 -0.522 1.00 0.00 C +ATOM 50 HG2 PRO A 4 12.681 10.904 0.016 1.00 0.00 H +ATOM 51 HG3 PRO A 4 12.584 10.136 -1.586 1.00 0.00 H +ATOM 52 CB PRO A 4 14.053 9.260 -0.276 1.00 0.00 C +ATOM 53 HB2 PRO A 4 14.543 9.713 0.586 1.00 0.00 H +ATOM 54 HB3 PRO A 4 14.688 9.370 -1.155 1.00 0.00 H +ATOM 55 CA PRO A 4 13.786 7.753 0.000 1.00 0.00 C +ATOM 56 HA PRO A 4 14.190 7.262 -0.886 1.00 0.00 H +ATOM 57 C PRO A 4 14.340 7.082 1.248 1.00 0.00 C +ATOM 58 O PRO A 4 13.584 6.558 2.064 1.00 0.00 O +ATOM 59 OXT PRO A 4 15.625 7.181 1.227 1.00 0.00 O +TER 60 PRO A 4 +END diff --git a/4AA-large/train/VGQS-traj-arrays.npz b/4AA-large/train/VGQS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..313ac9d978606cbe151b2aafaf767e29fa63a274 --- /dev/null +++ b/4AA-large/train/VGQS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b762da5a9e7b6cc0a01f56090e0d8020fd42b664ab544a9cd774a86385455b02 +size 90660214 diff --git a/4AA-large/train/VGQS-traj-state0.pdb b/4AA-large/train/VGQS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..be3e634e350ef9c0faeb6302b30963926f1e83c8 --- /dev/null +++ b/4AA-large/train/VGQS-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.791 1.461 -1.080 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.334 1.277 0.626 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 24 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 25 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 26 N GLN A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 27 H GLN A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 28 CA GLN A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 29 HA GLN A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 30 CB GLN A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 31 HB2 GLN A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 32 HB3 GLN A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 33 CG GLN A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 34 HG2 GLN A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 35 HG3 GLN A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 36 CD GLN A 3 10.026 9.717 2.410 1.00 0.00 C +ATOM 37 OE1 GLN A 3 9.264 9.267 3.263 1.00 0.00 O +ATOM 38 NE2 GLN A 3 10.563 10.936 2.488 1.00 0.00 N +ATOM 39 HE21 GLN A 3 10.346 11.531 3.275 1.00 0.00 H +ATOM 40 HE22 GLN A 3 11.185 11.259 1.760 1.00 0.00 H +ATOM 41 C GLN A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 42 O GLN A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 43 N SER A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 44 H SER A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 45 CA SER A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 46 HA SER A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 47 CB SER A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 48 HB2 SER A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 49 HB3 SER A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 50 OG SER A 4 15.770 7.086 -1.197 1.00 0.00 O +ATOM 51 HG SER A 4 16.121 6.642 -1.973 1.00 0.00 H +ATOM 52 C SER A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 53 O SER A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 54 OXT SER A 4 15.602 9.147 0.032 1.00 0.00 O +TER 55 SER A 4 +END diff --git a/4AA-large/train/VGSA-traj-arrays.npz b/4AA-large/train/VGSA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c5fa3bb4889573a115b2284ae7ff294c8cbeca5b --- /dev/null +++ b/4AA-large/train/VGSA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1dc1b3e9683b84736e48a0084871cc24df3dfee49ae3362f4302cff8b7540ab9 +size 79059056 diff --git a/4AA-large/train/VGSA-traj-state0.pdb b/4AA-large/train/VGSA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f6f912739a53618cd1c67da3a5f3ec180786399d --- /dev/null +++ b/4AA-large/train/VGSA-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.792 1.461 -1.080 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.274 0.626 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 24 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 25 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 26 N SER A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 27 H SER A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 28 CA SER A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 29 HA SER A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 30 CB SER A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 31 HB2 SER A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 32 HB3 SER A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 33 OG SER A 3 10.361 8.797 1.197 1.00 0.00 O +ATOM 34 HG SER A 3 10.108 9.303 1.973 1.00 0.00 H +ATOM 35 C SER A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 36 O SER A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 37 N ALA A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 38 H ALA A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 39 CA ALA A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 40 HA ALA A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 41 CB ALA A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 42 HB1 ALA A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 43 HB2 ALA A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 44 HB3 ALA A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 45 C ALA A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 46 O ALA A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 47 OXT ALA A 4 15.601 9.131 0.016 1.00 0.00 O +TER 48 ALA A 4 +END diff --git a/4AA-large/train/VGTA-traj-arrays.npz b/4AA-large/train/VGTA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..93e108aefc288f82f6a39bd19bdb08ce04efcca4 --- /dev/null +++ b/4AA-large/train/VGTA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2262dd11090c43d3cf3d3fa7753a4cefba9caa6464151024f21c54d58413a75f +size 84053218 diff --git a/4AA-large/train/VGTA-traj-state0.pdb b/4AA-large/train/VGTA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ad4b1d4461bc85a5edd6bccfe110a3e3c07b11e --- /dev/null +++ b/4AA-large/train/VGTA-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.790 1.464 -1.080 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.334 1.276 0.627 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 24 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 25 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 26 N THR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 27 H THR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 28 CA THR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 29 HA THR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 30 CB THR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 31 HB THR A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 32 CG2 THR A 3 8.210 7.705 1.244 1.00 0.00 C +ATOM 33 HG21 THR A 3 7.723 6.730 1.271 1.00 0.00 H +ATOM 34 HG22 THR A 3 7.921 8.279 2.125 1.00 0.00 H +ATOM 35 HG23 THR A 3 7.902 8.240 0.346 1.00 0.00 H +ATOM 36 OG1 THR A 3 10.126 6.817 2.411 1.00 0.00 O +ATOM 37 HG1 THR A 3 9.873 7.322 3.187 1.00 0.00 H +ATOM 38 C THR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 39 O THR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 40 N ALA A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 41 H ALA A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 42 CA ALA A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 43 HA ALA A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 44 CB ALA A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 45 HB1 ALA A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 46 HB2 ALA A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 47 HB3 ALA A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 48 C ALA A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 49 O ALA A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 50 OXT ALA A 4 15.601 9.129 0.020 1.00 0.00 O +TER 51 ALA A 4 +END diff --git a/4AA-large/train/VGVC-traj-arrays.npz b/4AA-large/train/VGVC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b0951afb2b0f17eb3abc8bfbb71a7754fe620c3c --- /dev/null +++ b/4AA-large/train/VGVC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:df14d06610c35d63a826de23f873f5e511e778b7a3894f77cbb68510b986a9ce +size 89050712 diff --git a/4AA-large/train/VGVC-traj-state0.pdb b/4AA-large/train/VGVC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1f5c1fcc8c483c322a8ebc609aef7fd71ed23b49 --- /dev/null +++ b/4AA-large/train/VGVC-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-10-02 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.276 0.632 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.790 1.461 -1.080 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 24 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 25 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 26 N VAL A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 27 H VAL A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 28 CA VAL A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 29 HA VAL A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 30 CB VAL A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 31 HB VAL A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 32 CG1 VAL A 3 10.153 6.770 2.490 1.00 0.00 C +ATOM 33 HG11 VAL A 3 11.235 6.636 2.481 1.00 0.00 H +ATOM 34 HG12 VAL A 3 9.865 7.344 3.371 1.00 0.00 H +ATOM 35 HG13 VAL A 3 9.667 5.795 2.517 1.00 0.00 H +ATOM 36 CG2 VAL A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 37 HG21 VAL A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 38 HG22 VAL A 3 10.116 9.457 2.075 1.00 0.00 H +ATOM 39 HG23 VAL A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 40 C VAL A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 41 O VAL A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 42 N CYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 43 H CYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 44 CA CYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 45 HA CYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 46 CB CYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 47 HB2 CYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 48 HB3 CYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 49 SG CYS A 4 16.145 6.993 -1.366 1.00 0.00 S +ATOM 50 HG CYS A 4 16.179 6.328 -2.518 1.00 0.00 H +ATOM 51 C CYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 52 O CYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 53 OXT CYS A 4 15.601 9.142 0.043 1.00 0.00 O +TER 54 CYS A 4 +END diff --git a/4AA-large/train/VGVV-traj-arrays.npz b/4AA-large/train/VGVV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5cb5113b0e4811c07ffbb1484563d6c326d9063e --- /dev/null +++ b/4AA-large/train/VGVV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8975e7928a90e5f6c2dd356496bd06b3c9c3d94e644d621768b7685556d6611f +size 97350985 diff --git a/4AA-large/train/VGVV-traj-state0.pdb b/4AA-large/train/VGVV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5782398bc6a0008304aebc9780738b4b3efbd06a --- /dev/null +++ b/4AA-large/train/VGVV-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.790 1.463 -1.080 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.333 1.275 0.625 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 24 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 25 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 26 N VAL A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 27 H VAL A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 28 CA VAL A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 29 HA VAL A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 30 CB VAL A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 31 HB VAL A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 32 CG1 VAL A 3 10.153 6.770 2.490 1.00 0.00 C +ATOM 33 HG11 VAL A 3 11.235 6.636 2.481 1.00 0.00 H +ATOM 34 HG12 VAL A 3 9.865 7.344 3.371 1.00 0.00 H +ATOM 35 HG13 VAL A 3 9.667 5.795 2.517 1.00 0.00 H +ATOM 36 CG2 VAL A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 37 HG21 VAL A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 38 HG22 VAL A 3 10.116 9.457 2.075 1.00 0.00 H +ATOM 39 HG23 VAL A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 40 C VAL A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 41 O VAL A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 42 N VAL A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 43 H VAL A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 44 CA VAL A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 45 HA VAL A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 46 CB VAL A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 47 HB VAL A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 48 CG1 VAL A 4 13.845 7.754 -2.490 1.00 0.00 C +ATOM 49 HG11 VAL A 4 14.181 8.791 -2.481 1.00 0.00 H +ATOM 50 HG12 VAL A 4 14.243 7.250 -3.371 1.00 0.00 H +ATOM 51 HG13 VAL A 4 12.756 7.725 -2.517 1.00 0.00 H +ATOM 52 CG2 VAL A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 53 HG21 VAL A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 54 HG22 VAL A 4 16.264 6.585 -2.075 1.00 0.00 H +ATOM 55 HG23 VAL A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 56 C VAL A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 57 O VAL A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 58 OXT VAL A 4 15.602 9.148 0.057 1.00 0.00 O +TER 59 VAL A 4 +END diff --git a/4AA-large/train/VGYE-traj-arrays.npz b/4AA-large/train/VGYE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..74cf8bb9b9b1cf0d627d1f8760f2bcd4e4f5fb65 --- /dev/null +++ b/4AA-large/train/VGYE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c375bd7dbe981ccaaac703fc272848491feee9b8e61ee5b71b3b0fbbbe9a04e7 +size 103979283 diff --git a/4AA-large/train/VGYE-traj-state0.pdb b/4AA-large/train/VGYE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e8d48aa7659d04df62f52615294b12d39b47e9bd --- /dev/null +++ b/4AA-large/train/VGYE-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.333 1.279 0.627 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.793 1.455 -1.081 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 24 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 25 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 26 N TYR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 27 H TYR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 28 CA TYR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 29 HA TYR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 30 CB TYR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 31 HB2 TYR A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 32 HB3 TYR A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 33 CG TYR A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 34 CD1 TYR A 3 10.178 9.789 2.227 1.00 0.00 C +ATOM 35 HD1 TYR A 3 9.522 9.530 3.058 1.00 0.00 H +ATOM 36 CE1 TYR A 3 10.803 11.041 2.193 1.00 0.00 C +ATOM 37 HE1 TYR A 3 10.633 11.758 2.997 1.00 0.00 H +ATOM 38 CZ TYR A 3 11.647 11.374 1.126 1.00 0.00 C +ATOM 39 OH TYR A 3 12.254 12.590 1.092 1.00 0.00 O +ATOM 40 HH TYR A 3 12.034 13.140 1.848 1.00 0.00 H +ATOM 41 CE2 TYR A 3 11.865 10.454 0.094 1.00 0.00 C +ATOM 42 HE2 TYR A 3 12.522 10.712 -0.737 1.00 0.00 H +ATOM 43 CD2 TYR A 3 11.241 9.201 0.128 1.00 0.00 C +ATOM 44 HD2 TYR A 3 11.411 8.485 -0.676 1.00 0.00 H +ATOM 45 C TYR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 46 O TYR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 47 N GLU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 48 H GLU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 49 CA GLU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 50 HA GLU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 51 CB GLU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 52 HB2 GLU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 53 HB3 GLU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 54 CG GLU A 4 15.850 7.088 -1.195 1.00 0.00 C +ATOM 55 HG2 GLU A 4 16.187 8.125 -1.186 1.00 0.00 H +ATOM 56 HG3 GLU A 4 16.206 6.583 -0.296 1.00 0.00 H +ATOM 57 CD GLU A 4 16.409 6.382 -2.429 1.00 0.00 C +ATOM 58 OE1 GLU A 4 16.607 7.087 -3.454 1.00 0.00 O +ATOM 59 OE2 GLU A 4 16.631 5.146 -2.334 1.00 0.00 O +ATOM 60 C GLU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 61 O GLU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 62 OXT GLU A 4 15.603 9.149 0.023 1.00 0.00 O +TER 63 GLU A 4 +END diff --git a/4AA-large/train/VHAN-traj-arrays.npz b/4AA-large/train/VHAN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fd82195539447b915513816b282386ace0d945e1 --- /dev/null +++ b/4AA-large/train/VHAN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:83b626f9ac6ed2682cf6d43826131115f05ffec10b8486f84cd7f9dd9c4a79b1 +size 100807423 diff --git a/4AA-large/train/VHAN-traj-state0.pdb b/4AA-large/train/VHAN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a064df89078ef4eebbcf13258e1379a71bf695fc --- /dev/null +++ b/4AA-large/train/VHAN-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.787 1.464 -1.078 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.276 0.627 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 27 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 28 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 29 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 30 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 31 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 32 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 33 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 34 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 54 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 55 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 56 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 57 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 58 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT ASN A 4 15.664 9.063 0.071 1.00 0.00 O +TER 61 ASN A 4 +END diff --git a/4AA-large/train/VIAW-traj-arrays.npz b/4AA-large/train/VIAW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..905e9795fc133f44317e61ecf39bacce5f99b910 --- /dev/null +++ b/4AA-large/train/VIAW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8f7068b9243305005f9cb6265dd3f3d1731decaba26be4dade8db807843ff7da +size 120704242 diff --git a/4AA-large/train/VIAW-traj-state0.pdb b/4AA-large/train/VIAW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0262ee42dae0791e19beab65a626043cd63028fd --- /dev/null +++ b/4AA-large/train/VIAW-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.779 1.458 -1.074 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.338 1.277 0.633 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 24 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 25 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 26 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 27 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 28 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 29 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 30 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 31 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 32 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 33 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 34 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 35 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 36 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 45 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 56 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 57 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 58 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 59 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 60 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 61 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 62 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 63 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 64 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 65 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 66 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 67 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 68 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 69 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 70 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT TRP A 4 15.656 9.062 0.041 1.00 0.00 O +TER 73 TRP A 4 +END diff --git a/4AA-large/train/VIVK-traj-arrays.npz b/4AA-large/train/VIVK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..aaf20b0fc8704073d13550db41b99cc60026452f --- /dev/null +++ b/4AA-large/train/VIVK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:13baf2fada5978bb782aad36fdb86d08f869ed346dd5dcaf6b2c5f1464029a56 +size 127414213 diff --git a/4AA-large/train/VIVK-traj-state0.pdb b/4AA-large/train/VIVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e9d8fb727a7f1c6acec319ba9c7a5e17cfd444a --- /dev/null +++ b/4AA-large/train/VIVK-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.338 1.275 0.634 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.777 1.457 -1.073 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 24 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 25 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 26 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 27 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 28 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 29 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 30 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 31 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 32 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 33 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 34 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 35 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 36 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 45 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 46 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 47 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 48 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 51 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 68 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 69 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 70 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 71 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 72 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 73 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 74 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT LYS A 4 15.665 9.051 0.058 1.00 0.00 O +TER 77 LYS A 4 +END diff --git a/4AA-large/train/VKAV-traj-arrays.npz b/4AA-large/train/VKAV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..08faac8d106164773198289c5ab34798c552a837 --- /dev/null +++ b/4AA-large/train/VKAV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:535c8953fca75e0825873e2047faf17e138ec9cbfdc50a5abaef654b0cabeceb +size 112483013 diff --git a/4AA-large/train/VKAV-traj-state0.pdb b/4AA-large/train/VKAV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a9aabde0dfd8b60104c68b95e6f00e1e070412e0 --- /dev/null +++ b/4AA-large/train/VKAV-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.335 1.276 0.628 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.785 1.465 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 33 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 34 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 35 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 36 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 37 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 38 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 39 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 58 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 59 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 60 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 61 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 64 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT VAL A 4 15.666 9.049 0.063 1.00 0.00 O +TER 68 VAL A 4 +END diff --git a/4AA-large/train/VKCL-traj-arrays.npz b/4AA-large/train/VKCL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2da3424ab75071f87a54acb2ed06520c631c7fa3 --- /dev/null +++ b/4AA-large/train/VKCL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c98b6bb0153470c8c48ec9019ff5740a6e1a3127346f22b96154f66ebab034e3 +size 119102473 diff --git a/4AA-large/train/VKCL-traj-state0.pdb b/4AA-large/train/VKCL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..86954ad1569cbaf93cf4a5c94a8b8abb457ada82 --- /dev/null +++ b/4AA-large/train/VKCL-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.339 1.277 0.634 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.780 1.466 -1.075 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 33 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 34 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 35 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 36 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 37 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 38 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 39 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 49 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 50 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 62 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 63 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 64 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 65 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 68 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT LEU A 4 15.666 9.062 0.051 1.00 0.00 O +TER 72 LEU A 4 +END diff --git a/4AA-large/train/VKHN-traj-arrays.npz b/4AA-large/train/VKHN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a996b5f280b6627745d8f25924d136e501b7fcaa --- /dev/null +++ b/4AA-large/train/VKHN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:85476080a43b0021e388a7bc78ed46920a06cb0ebc3250a39e00c639b7ee60fa +size 120734253 diff --git a/4AA-large/train/VKHN-traj-state0.pdb b/4AA-large/train/VKHN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c935414c89555843ec77a2e8b3df0f9a12379d80 --- /dev/null +++ b/4AA-large/train/VKHN-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.334 1.280 0.628 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.779 1.466 -1.075 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 33 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 34 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 35 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 36 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 37 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 38 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 39 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 49 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 50 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 51 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 52 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 53 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 54 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 55 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 56 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 66 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 67 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 68 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 69 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 70 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ASN A 4 15.665 9.068 0.033 1.00 0.00 O +TER 73 ASN A 4 +END diff --git a/4AA-large/train/VKKN-traj-arrays.npz b/4AA-large/train/VKKN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..abc4bdd4ac5e6fe315cb1a3715cd2d7383465312 --- /dev/null +++ b/4AA-large/train/VKKN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5bee0242eb389df5160ac685f8e3d2f347e8c26bfd323cfcc107b3fc3a7cf85b +size 129052206 diff --git a/4AA-large/train/VKKN-traj-state0.pdb b/4AA-large/train/VKKN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c2bfb9e8cef243ec87f2830ec1cbef698217ca8e --- /dev/null +++ b/4AA-large/train/VKKN-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.785 1.458 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.279 0.628 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 33 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 34 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 35 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 36 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 37 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 38 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 39 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 55 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 56 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 57 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 58 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 59 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 60 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 61 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 71 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 72 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 73 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 74 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 75 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT ASN A 4 15.664 9.065 0.049 1.00 0.00 O +TER 78 ASN A 4 +END diff --git a/4AA-large/train/VKKR-traj-arrays.npz b/4AA-large/train/VKKR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..283ee4e2127da8a0566c2ec7cf938fd2c2b2d1ce --- /dev/null +++ b/4AA-large/train/VKKR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:15ee647cb4205459c7fa298184723a75170256840fcff8b3e85eef771bdaf6d5 +size 145739721 diff --git a/4AA-large/train/VKKR-traj-state0.pdb b/4AA-large/train/VKKR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f5aaba166d1a724254e3e1e772c94afbc3a0e00 --- /dev/null +++ b/4AA-large/train/VKKR-traj-state0.pdb @@ -0,0 +1,90 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.336 1.280 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.788 1.462 -1.079 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 33 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 34 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 35 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 36 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 37 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 38 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 39 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 55 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 56 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 57 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 58 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 59 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 60 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 61 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 71 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 72 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 73 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 74 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 75 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 76 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 77 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 78 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 79 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 80 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 81 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 82 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 83 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 84 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 85 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 86 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 87 OXT ARG A 4 15.666 9.052 0.044 1.00 0.00 O +TER 88 ARG A 4 +END diff --git a/4AA-large/train/VKLK-traj-arrays.npz b/4AA-large/train/VKLK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..23df17eb8add26254aade13f8c5445a4d092230e --- /dev/null +++ b/4AA-large/train/VKLK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:05838631c97d988666f15e3685ddfb8289f319e448effe501e067c84aab74073 +size 137425632 diff --git a/4AA-large/train/VKLK-traj-state0.pdb b/4AA-large/train/VKLK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a80432c2aea9ed485a4abf19980537efbfd0d316 --- /dev/null +++ b/4AA-large/train/VKLK-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.780 1.461 -1.075 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.339 1.272 0.633 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 33 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 34 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 35 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 36 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 37 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 38 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 39 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 68 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 69 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 70 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 71 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 72 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 73 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 74 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 75 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 76 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 77 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 78 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 79 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 80 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 81 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 82 OXT LYS A 4 15.665 9.055 0.054 1.00 0.00 O +TER 83 LYS A 4 +END diff --git a/4AA-large/train/VKPA-traj-arrays.npz b/4AA-large/train/VKPA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..194b2b6710d5d2eab0babb87e9f6b3b3b38c2c1f --- /dev/null +++ b/4AA-large/train/VKPA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:91d1258bd7ca515a0ef605886c5e466b659f28de213045997b72732c96766d07 +size 109186407 diff --git a/4AA-large/train/VKPA-traj-state0.pdb b/4AA-large/train/VKPA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4db72dd7a92c2baaf25282f74c5292b6dda76d32 --- /dev/null +++ b/4AA-large/train/VKPA-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.339 1.278 0.635 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.782 1.458 -1.075 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 33 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 34 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 35 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 36 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 37 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 38 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 39 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 43 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 44 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 45 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 46 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 47 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 48 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 49 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 50 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 51 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 52 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 53 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 54 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 55 N ALA A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 56 H ALA A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 57 CA ALA A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 58 HA ALA A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 59 CB ALA A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 60 HB1 ALA A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 61 HB2 ALA A 4 8.480 10.521 -3.491 1.00 0.00 H +ATOM 62 HB3 ALA A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 63 C ALA A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 64 O ALA A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 65 OXT ALA A 4 10.665 11.506 -3.511 1.00 0.00 O +TER 66 ALA A 4 +END diff --git a/4AA-large/train/VKPD-traj-arrays.npz b/4AA-large/train/VKPD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4bb0b677f9aa9a78cab3dcb5e87af5047717b38d --- /dev/null +++ b/4AA-large/train/VKPD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:baff879406a860743d14391927dc31f6208d0c01d05395227e080ce74ce78a3c +size 112493362 diff --git a/4AA-large/train/VKPD-traj-state0.pdb b/4AA-large/train/VKPD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf35e2f701dc2cf6317c7a8fb611a5c0bda2b00b --- /dev/null +++ b/4AA-large/train/VKPD-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.338 1.271 0.630 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.788 1.456 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 33 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 34 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 35 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 36 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 37 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 38 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 39 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 43 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 44 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 45 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 46 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 47 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 48 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 49 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 50 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 51 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 52 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 53 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 54 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 55 N ASP A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 56 H ASP A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 57 CA ASP A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 58 HA ASP A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 59 CB ASP A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 60 HB2 ASP A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 61 HB3 ASP A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 62 CG ASP A 4 8.413 10.776 -3.839 1.00 0.00 C +ATOM 63 OD1 ASP A 4 8.131 10.205 -4.926 1.00 0.00 O +ATOM 64 OD2 ASP A 4 8.518 12.020 -3.670 1.00 0.00 O +ATOM 65 C ASP A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 66 O ASP A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 67 OXT ASP A 4 10.740 11.487 -3.539 1.00 0.00 O +TER 68 ASP A 4 +END diff --git a/4AA-large/train/VKPH-traj-arrays.npz b/4AA-large/train/VKPH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..17b84abe952190f7f1b21874436dea7087a72bfc --- /dev/null +++ b/4AA-large/train/VKPH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:19af780c3e3fb67a5f7703f046388f8232be9cbc022ffbc0594d3ba831294dcb +size 120819022 diff --git a/4AA-large/train/VKPH-traj-state0.pdb b/4AA-large/train/VKPH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d3d25c86ca29d07d756c6d1ee11e0eb210fc4831 --- /dev/null +++ b/4AA-large/train/VKPH-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.792 1.454 -1.081 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.328 1.281 0.619 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 33 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 34 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 35 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 36 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 37 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 38 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 39 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 43 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 44 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 45 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 46 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 47 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 48 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 49 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 50 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 51 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 52 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 53 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 54 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 55 N HIS A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 56 H HIS A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 57 CA HIS A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 58 HA HIS A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 59 CB HIS A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 60 HB2 HIS A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 61 HB3 HIS A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 62 CG HIS A 4 8.275 10.770 -3.787 1.00 0.00 C +ATOM 63 ND1 HIS A 4 6.969 11.195 -4.001 1.00 0.00 N +ATOM 64 CE1 HIS A 4 6.958 11.948 -5.085 1.00 0.00 C +ATOM 65 HE1 HIS A 4 6.023 12.388 -5.433 1.00 0.00 H +ATOM 66 NE2 HIS A 4 8.174 12.022 -5.566 1.00 0.00 N +ATOM 67 HE2 HIS A 4 8.439 12.537 -6.393 1.00 0.00 H +ATOM 68 CD2 HIS A 4 9.026 11.302 -4.788 1.00 0.00 C +ATOM 69 HD2 HIS A 4 10.085 11.252 -5.042 1.00 0.00 H +ATOM 70 C HIS A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 71 O HIS A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 72 OXT HIS A 4 10.731 11.494 -3.530 1.00 0.00 O +TER 73 HIS A 4 +END diff --git a/4AA-large/train/VKSR-traj-arrays.npz b/4AA-large/train/VKSR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fd6a4fc497a32511cf19e920882684a80c301031 --- /dev/null +++ b/4AA-large/train/VKSR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:869e32db583efd94f5ff03f22c1a740fe41d495ce04fd050f48a6a2da1d90bec +size 127480139 diff --git a/4AA-large/train/VKSR-traj-state0.pdb b/4AA-large/train/VKSR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..80cc32981cd9a0174a47489307e0929a8610bbba --- /dev/null +++ b/4AA-large/train/VKSR-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.335 1.283 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.774 1.456 -1.071 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 33 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 34 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 35 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 36 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 37 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 38 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 39 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 49 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 50 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 66 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 67 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 68 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 69 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 70 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 71 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 72 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 73 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 74 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT ARG A 4 15.665 9.051 0.060 1.00 0.00 O +TER 77 ARG A 4 +END diff --git a/4AA-large/train/VKYG-traj-arrays.npz b/4AA-large/train/VKYG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c2c539d8834528efeebba082e117f4a02e07af4a --- /dev/null +++ b/4AA-large/train/VKYG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b99fed88c45b63e67477633d9edfe987d855389cc4a41dafd9b407e48bbf455 +size 115683943 diff --git a/4AA-large/train/VKYG-traj-state0.pdb b/4AA-large/train/VKYG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..41345ec2a5d0ac2e7238c7eb31ac3658e9d2dec7 --- /dev/null +++ b/4AA-large/train/VKYG-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.275 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.781 1.457 -1.075 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 33 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 34 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 35 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 36 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 37 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 38 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 39 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 49 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 50 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 51 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 52 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 53 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 54 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 55 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 56 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 57 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 58 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 59 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 60 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 67 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 68 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 69 OXT GLY A 4 15.647 9.041 -0.045 1.00 0.00 O +TER 70 GLY A 4 +END diff --git a/4AA-large/train/VLDS-traj-arrays.npz b/4AA-large/train/VLDS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..77c3f93472b06e6084bbd6c152bef8f79032bb00 --- /dev/null +++ b/4AA-large/train/VLDS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5d0ccc71810e45808bd586c33cd1105c874f41e4219fffac2f5dd28a9ca15e06 +size 102397944 diff --git a/4AA-large/train/VLDS-traj-state0.pdb b/4AA-large/train/VLDS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c6a9da0131c76fe3aaa7ba19f88ed8348b038002 --- /dev/null +++ b/4AA-large/train/VLDS-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.783 1.460 -1.076 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.339 1.265 0.630 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 29 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 30 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 31 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 32 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 34 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 35 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 46 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 47 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 48 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 58 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 59 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT SER A 4 15.666 9.052 0.033 1.00 0.00 O +TER 62 SER A 4 +END diff --git a/4AA-large/train/VLFK-traj-arrays.npz b/4AA-large/train/VLFK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..abdd93dcc5ab8ba48ee8e175170651e587d0c2a1 --- /dev/null +++ b/4AA-large/train/VLFK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9bac32aa68f0876812390eb34fe63286ab0bdf16a4472c54ba6e1ccb98330ed0 +size 134001091 diff --git a/4AA-large/train/VLFK-traj-state0.pdb b/4AA-large/train/VLFK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..32438ee23760b4eda046489d1d38062410ec3d63 --- /dev/null +++ b/4AA-large/train/VLFK-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.776 1.464 -1.073 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.273 0.629 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 29 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 30 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 31 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 32 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 34 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 35 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 46 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 47 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 48 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 49 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 50 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 51 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 52 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 53 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 54 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 55 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 56 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 66 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 67 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 68 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 69 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 70 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 71 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 72 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 73 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 74 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 75 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 76 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 77 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 78 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT LYS A 4 15.667 9.053 0.025 1.00 0.00 O +TER 81 LYS A 4 +END diff --git a/4AA-large/train/VLGS-traj-arrays.npz b/4AA-large/train/VLGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7b7b948eac66655f77cbec93b019888d5a96a188 --- /dev/null +++ b/4AA-large/train/VLGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5cc395ae1f6b53ce70794953b7fef1f97ddfb07371f998f971cdf17e902db9e3 +size 94116380 diff --git a/4AA-large/train/VLGS-traj-state0.pdb b/4AA-large/train/VLGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ec978f7d11ab8533a4112071ba989792d8fa48eb --- /dev/null +++ b/4AA-large/train/VLGS-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.282 0.634 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.779 1.456 -1.073 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 29 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 30 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 31 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 32 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 34 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 35 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 43 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 44 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 45 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 46 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 47 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 48 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 49 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 50 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 51 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 52 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 53 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 54 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 55 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 56 OXT SER A 4 15.694 8.978 0.052 1.00 0.00 O +TER 57 SER A 4 +END diff --git a/4AA-large/train/VLIR-traj-arrays.npz b/4AA-large/train/VLIR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..71bc074466566dc325c1c71113faa2a791ad16ad --- /dev/null +++ b/4AA-large/train/VLIR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b17707e8f6ff02742d2c88cd1589f30e45fd1d174998714d93a749a916eb65e7 +size 135731013 diff --git a/4AA-large/train/VLIR-traj-state0.pdb b/4AA-large/train/VLIR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7372d46664a468189e6afda130ce5bf75f9a65a7 --- /dev/null +++ b/4AA-large/train/VLIR-traj-state0.pdb @@ -0,0 +1,84 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.774 1.467 -1.072 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.344 1.267 0.638 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 29 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 30 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 31 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 32 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 34 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 35 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 43 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 44 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 45 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 46 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 47 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 48 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 49 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 50 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 51 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 52 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 53 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 54 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 55 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 65 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 66 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 67 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 68 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 70 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 71 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 72 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 73 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 74 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 75 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 76 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 77 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 78 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 79 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 80 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 81 OXT ARG A 4 15.666 9.052 0.055 1.00 0.00 O +TER 82 ARG A 4 +END diff --git a/4AA-large/train/VLKQ-traj-arrays.npz b/4AA-large/train/VLKQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..31d209441a13b019463f102dab430a9ab29f0990 --- /dev/null +++ b/4AA-large/train/VLKQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:83f3abe1ca3e1b3208e244bebd21c393f02c7167f440d66b24bd48cbb787e88a +size 129021153 diff --git a/4AA-large/train/VLKQ-traj-state0.pdb b/4AA-large/train/VLKQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..502d9244fe896718b743607e8a116fd54c16edc8 --- /dev/null +++ b/4AA-large/train/VLKQ-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.784 1.464 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.270 0.628 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 29 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 30 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 31 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 32 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 34 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 35 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 49 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 52 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 53 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 54 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 55 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 56 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 57 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 58 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 68 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 69 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 70 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 71 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 72 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 73 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 74 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 75 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT GLN A 4 15.666 9.053 0.045 1.00 0.00 O +TER 78 GLN A 4 +END diff --git a/4AA-large/train/VLLG-traj-arrays.npz b/4AA-large/train/VLLG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..55fac5b99f11530500bf7d00b9fdc4ba895fa33e --- /dev/null +++ b/4AA-large/train/VLLG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8b2b1fb155d680743fa610e19f248c4f9e88f9737b50bad6af8820ef6227e435 +size 107401269 diff --git a/4AA-large/train/VLLG-traj-state0.pdb b/4AA-large/train/VLLG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf1d4ee10fcbccd562c9832f7f7364556cf3b501 --- /dev/null +++ b/4AA-large/train/VLLG-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.787 1.462 -1.078 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.272 0.627 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 29 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 30 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 31 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 32 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 34 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 35 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 48 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 49 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 50 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 51 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 53 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 54 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 55 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 62 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 63 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 64 OXT GLY A 4 15.647 9.046 -0.010 1.00 0.00 O +TER 65 GLY A 4 +END diff --git a/4AA-large/train/VLST-traj-arrays.npz b/4AA-large/train/VLST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..20ed6700438a99ec8064af53e7e87f7690b58414 --- /dev/null +++ b/4AA-large/train/VLST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:133f33e0c18c4aa3bce03e810da5625cae7d6a9b0fab90aee93e4af9672193da +size 105766599 diff --git a/4AA-large/train/VLST-traj-state0.pdb b/4AA-large/train/VLST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..776df05014f033ce5a50711f8ed5515841fb6132 --- /dev/null +++ b/4AA-large/train/VLST-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.273 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.784 1.463 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 29 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 30 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 31 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 32 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 34 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 35 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 46 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 47 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 55 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 56 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 57 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 58 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 59 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 60 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 61 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT THR A 4 15.667 9.040 0.033 1.00 0.00 O +TER 64 THR A 4 +END diff --git a/4AA-large/train/VLVS-traj-arrays.npz b/4AA-large/train/VLVS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1820fc6bf5fe5f3802c8d0c0855bc8e76e1b9821 --- /dev/null +++ b/4AA-large/train/VLVS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:97a3429cdb09c3a7e17f365162235923ff38171eb58627cd4db312cd636c960a +size 109080627 diff --git a/4AA-large/train/VLVS-traj-state0.pdb b/4AA-large/train/VLVS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d0d7bd1a9d46f401dc9ab6c811840f1adfa0927b --- /dev/null +++ b/4AA-large/train/VLVS-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.272 0.629 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.784 1.460 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 29 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 30 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 31 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 32 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 34 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 35 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 45 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 46 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 47 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 48 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 51 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 62 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 63 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT SER A 4 15.666 9.048 0.045 1.00 0.00 O +TER 66 SER A 4 +END diff --git a/4AA-large/train/VLYS-traj-arrays.npz b/4AA-large/train/VLYS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8810324fb3c765d6d786393b3260ae81fa15afc4 --- /dev/null +++ b/4AA-large/train/VLYS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4061c054d48249825ccf197f1e2da808ef98bbe78bd54079599771bbd362cf76 +size 117314263 diff --git a/4AA-large/train/VLYS-traj-state0.pdb b/4AA-large/train/VLYS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..65a60d2bb2214462be5f002c4d8d783877a6d643 --- /dev/null +++ b/4AA-large/train/VLYS-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.780 1.461 -1.075 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.278 0.631 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 29 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 30 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 31 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 32 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 34 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 35 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 46 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 47 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 48 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 49 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 50 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 51 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 52 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 53 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 54 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 55 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 56 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 57 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 67 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 68 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT SER A 4 15.667 9.047 0.007 1.00 0.00 O +TER 71 SER A 4 +END diff --git a/4AA-large/train/VMAL-traj-arrays.npz b/4AA-large/train/VMAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c90c3d47381d1af72b90715499f7978dff7b0972 --- /dev/null +++ b/4AA-large/train/VMAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fade7fbaf9b3d62df5d480c3db73ece663dc19131c0367b5aae90855117613bc +size 109152329 diff --git a/4AA-large/train/VMAL-traj-state0.pdb b/4AA-large/train/VMAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef7676a82c75bb2b392cc79bbeb4acd0fa745e97 --- /dev/null +++ b/4AA-large/train/VMAL-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.334 1.280 0.628 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.786 1.455 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 30 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 31 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 32 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 33 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 34 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 56 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 57 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 58 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 59 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 62 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT LEU A 4 15.666 9.059 0.058 1.00 0.00 O +TER 66 LEU A 4 +END diff --git a/4AA-large/train/VMPN-traj-arrays.npz b/4AA-large/train/VMPN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..51f925a12987800a0095e20254703b65392cadd0 --- /dev/null +++ b/4AA-large/train/VMPN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:45d83d86c6440a756435f426d483f694a7467acfaba408b922a85e6bb57d8338 +size 107507011 diff --git a/4AA-large/train/VMPN-traj-state0.pdb b/4AA-large/train/VMPN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b3c4c767a78d818cdfa4b19fc0947522804ecba3 --- /dev/null +++ b/4AA-large/train/VMPN-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.339 1.267 0.630 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.782 1.462 -1.076 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 30 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 31 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 32 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 33 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 34 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 38 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 39 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 40 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 41 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 42 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 43 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 44 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 45 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 46 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 47 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 48 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 49 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 50 N ASN A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 51 H ASN A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 52 CA ASN A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 53 HA ASN A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 54 CB ASN A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 55 HB2 ASN A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 56 HB3 ASN A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 57 CG ASN A 4 8.372 10.775 -3.825 1.00 0.00 C +ATOM 58 OD1 ASN A 4 9.284 11.104 -4.581 1.00 0.00 O +ATOM 59 ND2 ASN A 4 7.108 11.166 -4.002 1.00 0.00 N +ATOM 60 HD21 ASN A 4 6.870 11.759 -4.784 1.00 0.00 H +ATOM 61 HD22 ASN A 4 6.395 10.868 -3.351 1.00 0.00 H +ATOM 62 C ASN A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 63 O ASN A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 64 OXT ASN A 4 10.723 11.504 -3.523 1.00 0.00 O +TER 65 ASN A 4 +END diff --git a/4AA-large/train/VMRH-traj-state0.pdb b/4AA-large/train/VMRH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7816c613dffb6229f170596def6ef0fd8ce9aadf --- /dev/null +++ b/4AA-large/train/VMRH-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.336 1.272 0.628 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.783 1.469 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 30 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 31 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 32 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 33 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 34 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 50 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 51 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 52 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 53 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 54 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 55 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 56 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 57 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 58 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 68 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 69 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 70 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 71 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 72 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 73 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 74 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 75 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT HIS A 4 15.663 9.061 0.060 1.00 0.00 O +TER 78 HIS A 4 +END diff --git a/4AA-large/train/VMVR-traj-arrays.npz b/4AA-large/train/VMVR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..459900f018d189c54e2eba9fcce4f586fd756f57 --- /dev/null +++ b/4AA-large/train/VMVR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:78890b18114aa1ff441a7aff9e4c48e4b38e08310007750a3ed7f90e4c1fa0dc +size 127475313 diff --git a/4AA-large/train/VMVR-traj-state0.pdb b/4AA-large/train/VMVR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..619f91191789a65adb6cac426dcec20aff753694 --- /dev/null +++ b/4AA-large/train/VMVR-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.785 1.459 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.275 0.630 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 30 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 31 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 32 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 33 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 34 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 43 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 44 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 45 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 46 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 49 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 66 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 67 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 68 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 69 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 70 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 71 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 72 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 73 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 74 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT ARG A 4 15.665 9.051 0.059 1.00 0.00 O +TER 77 ARG A 4 +END diff --git a/4AA-large/train/VNFG-traj-arrays.npz b/4AA-large/train/VNFG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a2b61263e55797b474e681acd5633a08c879a186 --- /dev/null +++ b/4AA-large/train/VNFG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:733262f692f66842a47edcbad61f60ece16e99333c1bd6b0e4ccb28fbc556b82 +size 100693852 diff --git a/4AA-large/train/VNFG-traj-state0.pdb b/4AA-large/train/VNFG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf2e5ade442e9b719a29c9c3751245da15b11b2d --- /dev/null +++ b/4AA-large/train/VNFG-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.335 1.281 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.780 1.459 -1.075 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 27 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 28 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 29 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 30 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 31 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 41 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 42 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 43 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 44 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 45 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 46 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 47 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 48 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 49 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 50 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 51 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 58 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 59 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 60 OXT GLY A 4 15.647 9.043 -0.040 1.00 0.00 O +TER 61 GLY A 4 +END diff --git a/4AA-large/train/VNLK-traj-arrays.npz b/4AA-large/train/VNLK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b8e59dc7a59390a19df5fed2c44da9ed8229fc1c --- /dev/null +++ b/4AA-large/train/VNLK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:903dec4ada30ad46b3e4f5f53234683b998ca1d54846a561344c0ed86b8efd0b +size 124078009 diff --git a/4AA-large/train/VNLK-traj-state0.pdb b/4AA-large/train/VNLK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7223d25e47608e14fb0a4ae6a17cf786f99afd53 --- /dev/null +++ b/4AA-large/train/VNLK-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.335 1.270 0.626 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.785 1.462 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 27 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 28 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 29 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 30 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 31 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 43 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 44 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 45 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 46 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 48 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 49 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 66 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 67 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 68 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 69 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 70 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 71 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 72 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT LYS A 4 15.665 9.055 0.054 1.00 0.00 O +TER 75 LYS A 4 +END diff --git a/4AA-large/train/VNQL-traj-arrays.npz b/4AA-large/train/VNQL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4bd76a5fffdba43a549296bbdeca4b3f9562854b --- /dev/null +++ b/4AA-large/train/VNQL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d5011ec7729f0d3121ce7d1a268277d50c1d4ad9742921c59413607b516df9f2 +size 115694201 diff --git a/4AA-large/train/VNQL-traj-state0.pdb b/4AA-large/train/VNQL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d36483d3ec1bfca2be983b8b1f3b960f132b2edd --- /dev/null +++ b/4AA-large/train/VNQL-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.276 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.780 1.459 -1.075 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 27 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 28 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 29 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 30 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 31 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 44 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 45 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 46 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 47 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 48 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 60 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 61 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 62 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 63 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 66 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT LEU A 4 15.667 9.063 0.038 1.00 0.00 O +TER 70 LEU A 4 +END diff --git a/4AA-large/train/VNRY-traj-arrays.npz b/4AA-large/train/VNRY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d138add986ceaa21b249ad34bd9739a0d0d632db --- /dev/null +++ b/4AA-large/train/VNRY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d2eb261089e4e38f44103cdf0ba85f6aa6e666f3c460879d4a615176f0153273 +size 130610816 diff --git a/4AA-large/train/VNRY-traj-state0.pdb b/4AA-large/train/VNRY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..03515f7e696febcef205fac95b33cc4a9e8eee18 --- /dev/null +++ b/4AA-large/train/VNRY-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.795 1.458 -1.082 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.328 1.276 0.618 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 27 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 28 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 29 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 30 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 31 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 47 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 48 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 49 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 50 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 51 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 52 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 53 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 54 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 55 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 65 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 66 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 67 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 68 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 69 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 70 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 71 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 72 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 73 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 74 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 75 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 76 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT TYR A 4 15.662 9.066 0.049 1.00 0.00 O +TER 79 TYR A 4 +END diff --git a/4AA-large/train/VNSL-traj-arrays.npz b/4AA-large/train/VNSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fcd33aa8a0738b42b79aedffbc371fb902050ea7 --- /dev/null +++ b/4AA-large/train/VNSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:38366adf48f13b139f6a15b3135f5e3c774726be5c36eac6784a61dbb2a5fdf1 +size 105772512 diff --git a/4AA-large/train/VNSL-traj-state0.pdb b/4AA-large/train/VNSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..91b667e0f21d0ac2bfcc0be33925a2c2f7f974fe --- /dev/null +++ b/4AA-large/train/VNSL-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.275 0.630 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.784 1.459 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 27 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 28 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 29 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 30 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 31 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 41 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 42 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 54 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 55 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 56 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 57 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 58 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 59 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 60 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT LEU A 4 15.666 9.061 0.053 1.00 0.00 O +TER 64 LEU A 4 +END diff --git a/4AA-large/train/VPAV-traj-arrays.npz b/4AA-large/train/VPAV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c9e3b5b8df1ac3637cc491627269da8d322987a1 --- /dev/null +++ b/4AA-large/train/VPAV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2abb215ba7cd628d758561058f377108c3e961a182ffb41a123c122851daee9f +size 99148497 diff --git a/4AA-large/train/VPAV-traj-state0.pdb b/4AA-large/train/VPAV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..34d3621b5c97316c90d369f87f73208620f435a4 --- /dev/null +++ b/4AA-large/train/VPAV-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.784 1.460 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.270 0.625 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 21 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 22 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 23 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 24 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 25 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 26 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 27 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 28 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 29 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 30 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 31 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 32 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 33 N ALA A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 34 H ALA A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 35 CA ALA A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 36 HA ALA A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 37 CB ALA A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 38 HB1 ALA A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 39 HB2 ALA A 3 10.329 0.627 3.491 1.00 0.00 H +ATOM 40 HB3 ALA A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 41 C ALA A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 42 O ALA A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 43 N VAL A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 44 H VAL A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 45 CA VAL A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 46 HA VAL A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 47 CB VAL A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 48 HB VAL A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 49 CG1 VAL A 4 13.746 4.393 4.739 1.00 0.00 C +ATOM 50 HG11 VAL A 4 14.094 3.890 5.642 1.00 0.00 H +ATOM 51 HG12 VAL A 4 14.089 5.427 4.745 1.00 0.00 H +ATOM 52 HG13 VAL A 4 12.657 4.372 4.710 1.00 0.00 H +ATOM 53 CG2 VAL A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 54 HG21 VAL A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 55 HG22 VAL A 4 16.171 4.742 3.560 1.00 0.00 H +ATOM 56 HG23 VAL A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 57 C VAL A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 58 O VAL A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 59 OXT VAL A 4 15.658 1.586 4.717 1.00 0.00 O +TER 60 VAL A 4 +END diff --git a/4AA-large/train/VPDA-traj-arrays.npz b/4AA-large/train/VPDA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..32cbcc30b2464297391c2678b3638df99aee432a --- /dev/null +++ b/4AA-large/train/VPDA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e79fe8a0055bba4acd055d55b5b01aba1ee934852429956a2fd5d18f4763b1fd +size 92513457 diff --git a/4AA-large/train/VPDA-traj-state0.pdb b/4AA-large/train/VPDA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d3c49e75fb9ecd86b02ce9b04530dea645099e9 --- /dev/null +++ b/4AA-large/train/VPDA-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.334 1.272 0.624 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.789 1.457 -1.079 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 21 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 22 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 23 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 24 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 25 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 26 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 27 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 28 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 29 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 30 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 31 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 32 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 33 N ASP A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 34 H ASP A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 35 CA ASP A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 36 HA ASP A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 37 CB ASP A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 38 HB2 ASP A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 39 HB3 ASP A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 40 CG ASP A 3 10.528 0.453 3.839 1.00 0.00 C +ATOM 41 OD1 ASP A 3 9.891 0.455 4.926 1.00 0.00 O +ATOM 42 OD2 ASP A 3 11.689 -0.006 3.670 1.00 0.00 O +ATOM 43 C ASP A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 44 O ASP A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 45 N ALA A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 46 H ALA A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 47 CA ALA A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 48 HA ALA A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 49 CB ALA A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 50 HB1 ALA A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 51 HB2 ALA A 4 15.392 3.700 3.543 1.00 0.00 H +ATOM 52 HB3 ALA A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 53 C ALA A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 54 O ALA A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 55 OXT ALA A 4 15.654 1.643 4.736 1.00 0.00 O +TER 56 ALA A 4 +END diff --git a/4AA-large/train/VPDG-traj-arrays.npz b/4AA-large/train/VPDG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1ef9e232ccc1ab7c195f843587036ddd71620408 --- /dev/null +++ b/4AA-large/train/VPDG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9dec84a8ce684a6506b404ae6db0b25614e62e86a686618c807cbbc2b7f7b4f3 +size 87525175 diff --git a/4AA-large/train/VPDG-traj-state0.pdb b/4AA-large/train/VPDG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f864dcf317b2be6ce52d4d1f382270482364c76a --- /dev/null +++ b/4AA-large/train/VPDG-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.788 1.453 -1.079 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.264 0.628 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 21 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 22 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 23 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 24 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 25 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 26 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 27 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 28 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 29 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 30 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 31 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 32 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 33 N ASP A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 34 H ASP A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 35 CA ASP A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 36 HA ASP A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 37 CB ASP A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 38 HB2 ASP A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 39 HB3 ASP A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 40 CG ASP A 3 10.528 0.453 3.839 1.00 0.00 C +ATOM 41 OD1 ASP A 3 9.891 0.455 4.926 1.00 0.00 O +ATOM 42 OD2 ASP A 3 11.689 -0.006 3.670 1.00 0.00 O +ATOM 43 C ASP A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 44 O ASP A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 45 N GLY A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 46 H GLY A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 47 CA GLY A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 48 HA2 GLY A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 49 HA3 GLY A 4 14.137 3.275 3.509 1.00 0.00 H +ATOM 50 C GLY A 4 14.351 1.549 4.759 1.00 0.00 C +ATOM 51 O GLY A 4 13.577 1.040 5.566 1.00 0.00 O +ATOM 52 OXT GLY A 4 15.633 1.655 4.753 1.00 0.00 O +TER 53 GLY A 4 +END diff --git a/4AA-large/train/VPIN-traj-arrays.npz b/4AA-large/train/VPIN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a5704d1ebe647fc3d90ed4455fb239d38a3ada6a --- /dev/null +++ b/4AA-large/train/VPIN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:22ccb6f98d517ab74eeabda96cdfd9dea5b67e1add046b579726c457a4914bbd +size 110822089 diff --git a/4AA-large/train/VPIN-traj-state0.pdb b/4AA-large/train/VPIN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5656e87a93f5ce826ac7b1d569c969173c271809 --- /dev/null +++ b/4AA-large/train/VPIN-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.335 1.273 0.626 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.787 1.455 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 21 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 22 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 23 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 24 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 25 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 26 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 27 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 28 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 29 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 30 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 31 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 32 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 33 N ILE A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 34 H ILE A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 35 CA ILE A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 36 HA ILE A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 37 CB ILE A 3 9.809 1.064 2.587 1.00 0.00 C +ATOM 38 HB ILE A 3 8.729 0.947 2.671 1.00 0.00 H +ATOM 39 CG2 ILE A 3 10.296 0.389 1.309 1.00 0.00 C +ATOM 40 HG21 ILE A 3 11.376 0.505 1.224 1.00 0.00 H +ATOM 41 HG22 ILE A 3 10.046 -0.672 1.341 1.00 0.00 H +ATOM 42 HG23 ILE A 3 9.812 0.849 0.447 1.00 0.00 H +ATOM 43 CG1 ILE A 3 10.486 0.420 3.792 1.00 0.00 C +ATOM 44 HG12 ILE A 3 11.566 0.536 3.708 1.00 0.00 H +ATOM 45 HG13 ILE A 3 10.139 0.902 4.705 1.00 0.00 H +ATOM 46 CD1 ILE A 3 10.137 -1.064 3.837 1.00 0.00 C +ATOM 47 HD11 ILE A 3 10.484 -1.548 2.924 1.00 0.00 H +ATOM 48 HD12 ILE A 3 10.620 -1.526 4.698 1.00 0.00 H +ATOM 49 HD13 ILE A 3 9.057 -1.182 3.921 1.00 0.00 H +ATOM 50 C ILE A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 51 O ILE A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 52 N ASN A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 53 H ASN A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 54 CA ASN A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 55 HA ASN A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 56 CB ASN A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 57 HB2 ASN A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 58 HB3 ASN A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 59 CG ASN A 4 15.822 3.751 3.554 1.00 0.00 C +ATOM 60 OD1 ASN A 4 16.495 2.723 3.578 1.00 0.00 O +ATOM 61 ND2 ASN A 4 16.362 4.972 3.564 1.00 0.00 N +ATOM 62 HD21 ASN A 4 17.366 5.077 3.592 1.00 0.00 H +ATOM 63 HD22 ASN A 4 15.764 5.786 3.544 1.00 0.00 H +ATOM 64 C ASN A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 65 O ASN A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 66 OXT ASN A 4 15.655 1.579 4.732 1.00 0.00 O +TER 67 ASN A 4 +END diff --git a/4AA-large/train/VPKT-traj-arrays.npz b/4AA-large/train/VPKT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8cf6a68414557086189688a926a08bf1ea81ba18 --- /dev/null +++ b/4AA-large/train/VPKT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:73f9a769d0ddd5940f5c0ca2124413d585932ebd32676be8f5abe2acc465226a +size 115839097 diff --git a/4AA-large/train/VPKT-traj-state0.pdb b/4AA-large/train/VPKT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..81ee515cc5f94c85677fb2d02c7ffa0161126d5b --- /dev/null +++ b/4AA-large/train/VPKT-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.780 1.456 -1.075 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.283 0.632 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 21 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 22 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 23 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 24 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 25 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 26 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 27 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 28 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 29 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 30 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 31 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 32 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 33 N LYS A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 34 H LYS A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 35 CA LYS A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 36 HA LYS A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 37 CB LYS A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 38 HB2 LYS A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 39 HB3 LYS A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 40 CG LYS A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 41 HG2 LYS A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 42 HG3 LYS A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 43 CD LYS A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 44 HD2 LYS A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 45 HD3 LYS A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 46 CE LYS A 3 10.896 -1.640 5.134 1.00 0.00 C +ATOM 47 HE2 LYS A 3 11.974 -1.508 5.041 1.00 0.00 H +ATOM 48 HE3 LYS A 3 10.546 -1.142 6.039 1.00 0.00 H +ATOM 49 NZ LYS A 3 10.583 -3.074 5.212 1.00 0.00 N +ATOM 50 HZ1 LYS A 3 10.907 -3.535 4.375 1.00 0.00 H +ATOM 51 HZ2 LYS A 3 11.042 -3.475 6.017 1.00 0.00 H +ATOM 52 HZ3 LYS A 3 9.584 -3.196 5.299 1.00 0.00 H +ATOM 53 C LYS A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 54 O LYS A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 55 N THR A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 56 H THR A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 57 CA THR A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 58 HA THR A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 59 CB THR A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 60 HB THR A 4 15.392 3.700 3.543 1.00 0.00 H +ATOM 61 CG2 THR A 4 13.815 4.382 2.250 1.00 0.00 C +ATOM 62 HG21 THR A 4 12.726 4.361 2.219 1.00 0.00 H +ATOM 63 HG22 THR A 4 14.159 5.417 2.255 1.00 0.00 H +ATOM 64 HG23 THR A 4 14.213 3.872 1.373 1.00 0.00 H +ATOM 65 OG1 THR A 4 13.781 4.348 4.663 1.00 0.00 O +ATOM 66 HG1 THR A 4 14.083 5.259 4.668 1.00 0.00 H +ATOM 67 C THR A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 68 O THR A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 69 OXT THR A 4 15.656 1.629 4.733 1.00 0.00 O +TER 70 THR A 4 +END diff --git a/4AA-large/train/VPLS-traj-arrays.npz b/4AA-large/train/VPLS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..509b12746da00d8494037272acac9c4bcd8b44da --- /dev/null +++ b/4AA-large/train/VPLS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:609aa61b65c617382e528b97b4a2e4418bf6832b4d8cbf92dd4260eb3f367fb6 +size 105805789 diff --git a/4AA-large/train/VPLS-traj-state0.pdb b/4AA-large/train/VPLS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c04865f882c4836f5dd5be7571db6b5534aa7b4e --- /dev/null +++ b/4AA-large/train/VPLS-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.787 1.454 -1.078 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.334 1.275 0.626 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 21 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 22 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 23 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 24 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 25 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 26 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 27 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 28 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 29 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 30 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 31 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 32 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 33 N LEU A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 34 H LEU A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 35 CA LEU A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 36 HA LEU A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 37 CB LEU A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 38 HB2 LEU A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 39 HB3 LEU A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 40 CG LEU A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 41 HG LEU A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 42 CD1 LEU A 3 10.037 1.151 5.103 1.00 0.00 C +ATOM 43 HD11 LEU A 3 8.959 1.019 5.197 1.00 0.00 H +ATOM 44 HD12 LEU A 3 10.533 0.718 5.972 1.00 0.00 H +ATOM 45 HD13 LEU A 3 10.269 2.215 5.045 1.00 0.00 H +ATOM 46 CD2 LEU A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 47 HD21 LEU A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 48 HD22 LEU A 3 10.698 -1.467 4.787 1.00 0.00 H +ATOM 49 HD23 LEU A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 50 C LEU A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 51 O LEU A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 52 N SER A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 53 H SER A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 54 CA SER A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 55 HA SER A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 56 CB SER A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 57 HB2 SER A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 58 HB3 SER A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 59 OG SER A 4 15.732 3.706 3.552 1.00 0.00 O +ATOM 60 HG SER A 4 16.034 4.617 3.557 1.00 0.00 H +ATOM 61 C SER A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 62 O SER A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 63 OXT SER A 4 15.656 1.602 4.730 1.00 0.00 O +TER 64 SER A 4 +END diff --git a/4AA-large/train/VQFD-traj-arrays.npz b/4AA-large/train/VQFD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0306945ff893fabe3a024fe3d7271b12f9368b84 --- /dev/null +++ b/4AA-large/train/VQFD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6b4d1f477326f0910aa9aa46a390b8795dfd76ce98a4570242a21bb998ada081 +size 114039277 diff --git a/4AA-large/train/VQFD-traj-state0.pdb b/4AA-large/train/VQFD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e90607a8ed566e16bfba28aebe8f3b9aa2c07cbd --- /dev/null +++ b/4AA-large/train/VQFD-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.783 1.461 -1.076 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.339 1.284 0.637 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 30 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 31 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 32 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 33 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 34 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 44 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 45 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 46 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 47 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 48 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 49 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 50 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 51 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 52 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 53 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 54 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 64 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 65 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 66 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ASP A 4 15.665 9.061 0.059 1.00 0.00 O +TER 69 ASP A 4 +END diff --git a/4AA-large/train/VQFG-traj-arrays.npz b/4AA-large/train/VQFG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9095b4ebacbd501cc67f0e53904016947d09e0bc --- /dev/null +++ b/4AA-large/train/VQFG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e8edbb7d197794270b7e809a4de140dfd312bd8fab25a20c64f0fa06c293d820 +size 105722204 diff --git a/4AA-large/train/VQFG-traj-state0.pdb b/4AA-large/train/VQFG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a7c239b822fb3d1daae02833ab19d879a6174887 --- /dev/null +++ b/4AA-large/train/VQFG-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.336 1.281 0.632 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.782 1.452 -1.075 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 30 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 31 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 32 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 33 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 34 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 44 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 45 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 46 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 47 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 48 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 49 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 50 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 51 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 52 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 53 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 54 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 61 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 62 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 63 OXT GLY A 4 15.647 9.043 -0.039 1.00 0.00 O +TER 64 GLY A 4 +END diff --git a/4AA-large/train/VQGY-traj-arrays.npz b/4AA-large/train/VQGY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f03b96894d7ceb6d08c77d69fefe0e7414aec960 --- /dev/null +++ b/4AA-large/train/VQGY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:01ca5be069ac830ce5e76095c834da4493dc9330763e49d38ab65225f2e06dfe +size 107478104 diff --git a/4AA-large/train/VQGY-traj-state0.pdb b/4AA-large/train/VQGY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4b3a9b96cd4ac140a00f36054f69cf3f52c37d12 --- /dev/null +++ b/4AA-large/train/VQGY-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.784 1.458 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.340 1.270 0.633 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 30 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 31 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 32 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 33 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 34 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 41 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 42 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 43 N TYR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 44 H TYR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 45 CA TYR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 46 HA TYR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 47 CB TYR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 48 HB2 TYR A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 49 HB3 TYR A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 50 CG TYR A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 51 CD1 TYR A 4 16.620 6.312 -2.227 1.00 0.00 C +ATOM 52 HD1 TYR A 4 16.096 5.839 -3.058 1.00 0.00 H +ATOM 53 CE1 TYR A 4 18.019 6.315 -2.193 1.00 0.00 C +ATOM 54 HE1 TYR A 4 18.585 5.844 -2.997 1.00 0.00 H +ATOM 55 CZ TYR A 4 18.692 6.923 -1.126 1.00 0.00 C +ATOM 56 OH TYR A 4 20.051 6.926 -1.092 1.00 0.00 O +ATOM 57 HH TYR A 4 20.446 6.484 -1.848 1.00 0.00 H +ATOM 58 CE2 TYR A 4 17.965 7.528 -0.094 1.00 0.00 C +ATOM 59 HE2 TYR A 4 18.489 8.001 0.737 1.00 0.00 H +ATOM 60 CD2 TYR A 4 16.565 7.525 -0.128 1.00 0.00 C +ATOM 61 HD2 TYR A 4 15.999 7.996 0.676 1.00 0.00 H +ATOM 62 C TYR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 63 O TYR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 64 OXT TYR A 4 15.689 8.995 0.076 1.00 0.00 O +TER 65 TYR A 4 +END diff --git a/4AA-large/train/VQSA-traj-arrays.npz b/4AA-large/train/VQSA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..88b634fcc9218fa3ffa978d7ddffab083014531a --- /dev/null +++ b/4AA-large/train/VQSA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:beb9b1841c959bb3ee3f27de1cdbd8576f72153ea0dd0ff319ae5766d49c4ee0 +size 95817689 diff --git a/4AA-large/train/VQSA-traj-state0.pdb b/4AA-large/train/VQSA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d2204b007be82824bf0c19c451cc2fdc0ba5f651 --- /dev/null +++ b/4AA-large/train/VQSA-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.339 1.276 0.634 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.777 1.463 -1.073 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 30 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 31 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 32 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 33 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 34 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 44 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 45 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 54 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT ALA A 4 15.666 9.033 0.017 1.00 0.00 O +TER 58 ALA A 4 +END diff --git a/4AA-large/train/VQSP-traj-arrays.npz b/4AA-large/train/VQSP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b6af9fb1c75a0f5e1fbf802251473bbc21ae8d40 --- /dev/null +++ b/4AA-large/train/VQSP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bb35cf3b7e92e848b46edddfcffdf6930f0055ff8d0c868f280efac3e49650b6 +size 102456211 diff --git a/4AA-large/train/VQSP-traj-state0.pdb b/4AA-large/train/VQSP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b1d2c4c942b8eee8b8dc4f17a01c0974966922fd --- /dev/null +++ b/4AA-large/train/VQSP-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.785 1.459 -1.078 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.273 0.629 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 30 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 31 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 32 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 33 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 34 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 44 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 45 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 49 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 50 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 51 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 52 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 53 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 54 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 55 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 56 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 57 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 58 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 59 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 60 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 61 OXT PRO A 4 15.666 7.084 1.227 1.00 0.00 O +TER 62 PRO A 4 +END diff --git a/4AA-large/train/VRKH-traj-arrays.npz b/4AA-large/train/VRKH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f01054182c755ede3690501dca5d65dd9639a1b5 --- /dev/null +++ b/4AA-large/train/VRKH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5055a58cb53022825e944adf785daa4bb9b056e80ced69231dabd31490812ab8 +size 137422562 diff --git a/4AA-large/train/VRKH-traj-state0.pdb b/4AA-large/train/VRKH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3845cbb5786fee5a770e3ffc1dbc4f6200e2976a --- /dev/null +++ b/4AA-large/train/VRKH-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.753 1.456 -1.060 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.347 1.296 0.653 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 33 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 34 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 35 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 36 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 37 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 38 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 39 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 40 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 41 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 51 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 53 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 54 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 55 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 57 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 58 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 59 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 60 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 61 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 62 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 63 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 64 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 65 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 66 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 67 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 68 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 69 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 70 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 71 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 72 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 73 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 74 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 75 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 76 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 77 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 78 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 79 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 80 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 81 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 82 OXT HIS A 4 15.662 9.062 0.063 1.00 0.00 O +TER 83 HIS A 4 +END diff --git a/4AA-large/train/VRLD-traj-arrays.npz b/4AA-large/train/VRLD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d67502a19eccb0eae4f5b469255147ce7407b19b --- /dev/null +++ b/4AA-large/train/VRLD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4a814236d36ca74f79b4b92426ef94c5aff032eb84613e20c4ee32e82226d1bc +size 124137347 diff --git a/4AA-large/train/VRLD-traj-state0.pdb b/4AA-large/train/VRLD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e2a525e753f8d28e8fff0af765f53ceebf836582 --- /dev/null +++ b/4AA-large/train/VRLD-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.338 1.267 0.630 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.787 1.457 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 33 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 34 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 35 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 36 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 37 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 38 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 39 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 40 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 41 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 51 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 53 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 54 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 55 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 56 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 57 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 58 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 59 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 60 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 69 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 70 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 71 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 72 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT ASP A 4 15.663 9.062 0.089 1.00 0.00 O +TER 75 ASP A 4 +END diff --git a/4AA-large/train/VRLP-traj-arrays.npz b/4AA-large/train/VRLP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..64704dbb47673e8abf70b274d91e31db641f7724 --- /dev/null +++ b/4AA-large/train/VRLP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e3541728fe295e3eef70994cb096029625f7b94f286f77303d26c0ce22730f03 +size 127435480 diff --git a/4AA-large/train/VRLP-traj-state0.pdb b/4AA-large/train/VRLP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..173988586ff0b117b51aa75c33419e116767a77b --- /dev/null +++ b/4AA-large/train/VRLP-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.784 1.464 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.272 0.628 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 33 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 34 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 35 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 36 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 37 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 38 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 39 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 40 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 41 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 51 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 53 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 54 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 55 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 56 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 57 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 58 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 59 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 60 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 64 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 65 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 66 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 67 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 68 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 69 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 70 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 71 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 72 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 73 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 74 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 75 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 76 OXT PRO A 4 15.666 7.083 1.227 1.00 0.00 O +TER 77 PRO A 4 +END diff --git a/4AA-large/train/VRNS-traj-arrays.npz b/4AA-large/train/VRNS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3c16364637452022956aa101acdbfd807a5886df --- /dev/null +++ b/4AA-large/train/VRNS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:077bab15421b306584a260034d6037b166dffcd6e52af57e0518971ba2af028f +size 114145398 diff --git a/4AA-large/train/VRNS-traj-state0.pdb b/4AA-large/train/VRNS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c2eac2a76cd0d9c708cdce1c6db05d0bd727589 --- /dev/null +++ b/4AA-large/train/VRNS-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.802 1.458 -1.085 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.324 1.287 0.614 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 33 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 34 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 35 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 36 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 37 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 38 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 39 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 40 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 41 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 51 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 52 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 53 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 54 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 55 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 65 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 66 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT SER A 4 15.666 9.053 0.037 1.00 0.00 O +TER 69 SER A 4 +END diff --git a/4AA-large/train/VRSE-traj-arrays.npz b/4AA-large/train/VRSE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5c7fd5007880b0c564f049146ea5b6f3f7d0d97d --- /dev/null +++ b/4AA-large/train/VRSE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:09dd78935e1c33138170c5371038c192128d46ccf33f6701c2e68613fa2a9685 +size 115841213 diff --git a/4AA-large/train/VRSE-traj-state0.pdb b/4AA-large/train/VRSE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ea2d8e80da8565a9e2d6e828a36d9c63e79af460 --- /dev/null +++ b/4AA-large/train/VRSE-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.784 1.460 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.273 0.628 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 33 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 34 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 35 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 36 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 37 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 38 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 39 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 40 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 41 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 51 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 52 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 64 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 65 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 66 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 67 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT GLU A 4 15.666 9.052 0.063 1.00 0.00 O +TER 70 GLU A 4 +END diff --git a/4AA-large/train/VSHA-traj-arrays.npz b/4AA-large/train/VSHA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..36a7576aeb737b21b1ad83f24190a6ac5847ef94 --- /dev/null +++ b/4AA-large/train/VSHA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1773c83c9e586f41ec2c1923743a4d99c47c3d44b12d49f0fb63b803b49ed0b8 +size 95691810 diff --git a/4AA-large/train/VSHA-traj-state0.pdb b/4AA-large/train/VSHA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d845826c47b719336ebc09c3aa4b9c3449755e78 --- /dev/null +++ b/4AA-large/train/VSHA-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.338 1.277 0.633 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.783 1.457 -1.076 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 27 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 28 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 39 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 40 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 41 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 42 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 43 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 44 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 45 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 54 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT ALA A 4 15.666 9.036 -0.015 1.00 0.00 O +TER 58 ALA A 4 +END diff --git a/4AA-large/train/VSHY-traj-arrays.npz b/4AA-large/train/VSHY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c9c7fb6723fd6819fb9d7249cca8be600fc7a802 --- /dev/null +++ b/4AA-large/train/VSHY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1e3e82303e41702b7ebfbc1ec707d3e32981e1ca93066561d30f7e0fcdaa8cf3 +size 113979900 diff --git a/4AA-large/train/VSHY-traj-state0.pdb b/4AA-large/train/VSHY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c024a8d4cd21a0ab50a4e1c1b48b99ed8ad87860 --- /dev/null +++ b/4AA-large/train/VSHY-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.272 0.629 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.787 1.461 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 27 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 28 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 39 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 40 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 41 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 42 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 43 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 44 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 45 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 55 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 56 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 57 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 58 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 59 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 60 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 61 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 62 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 63 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 64 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 65 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 66 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT TYR A 4 15.662 9.070 0.035 1.00 0.00 O +TER 69 TYR A 4 +END diff --git a/4AA-large/train/VSKI-traj-arrays.npz b/4AA-large/train/VSKI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2d7190f31f5792c414603fbd91c51e4e87e938c0 --- /dev/null +++ b/4AA-large/train/VSKI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3f93425904ae433ec1c90b33ee7d322201da992e7164622744e3f456db750c65 +size 118996990 diff --git a/4AA-large/train/VSKI-traj-state0.pdb b/4AA-large/train/VSKI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3e04c08508b7196cb5054d66f2d7253c75b93d66 --- /dev/null +++ b/4AA-large/train/VSKI-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.335 1.277 0.628 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.789 1.464 -1.080 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 27 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 28 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 41 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 44 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 45 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 46 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 47 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 48 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 49 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 50 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 57 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 58 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 59 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 60 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 61 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 62 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 63 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 64 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 65 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 66 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 67 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 68 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 69 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT ILE A 4 15.667 9.053 0.049 1.00 0.00 O +TER 72 ILE A 4 +END diff --git a/4AA-large/train/VSLN-traj-arrays.npz b/4AA-large/train/VSLN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..618c943cb12b915abaf53f228bc391f9217c4cc1 --- /dev/null +++ b/4AA-large/train/VSLN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:88c932108fcc29b9a409f39549714ec4a94b3aa5347ba63cc5551ead0d5d5b72 +size 105725474 diff --git a/4AA-large/train/VSLN-traj-state0.pdb b/4AA-large/train/VSLN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..52e6409ca0e27ad3e87ba7d0a65985393898d8c4 --- /dev/null +++ b/4AA-large/train/VSLN-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.335 1.275 0.627 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.792 1.457 -1.080 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 27 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 28 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 40 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 41 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 42 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 43 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 46 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 47 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 57 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 58 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 59 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 60 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 61 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ASN A 4 15.664 9.068 0.061 1.00 0.00 O +TER 64 ASN A 4 +END diff --git a/4AA-large/train/VSPD-traj-arrays.npz b/4AA-large/train/VSPD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a81c5a71ef3eff52ae6af31f330ba3d9ee2d40f7 --- /dev/null +++ b/4AA-large/train/VSPD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:31b47866b05ff77cf01650b65f66214da077f8245ecb285cbe58d111461a408c +size 94126865 diff --git a/4AA-large/train/VSPD-traj-state0.pdb b/4AA-large/train/VSPD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..14d9fd15e1fc59e4c7b57d8acd99bd31340c0242 --- /dev/null +++ b/4AA-large/train/VSPD-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.781 1.468 -1.076 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.264 0.624 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 27 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 28 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 32 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 33 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 34 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 35 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 36 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 37 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 38 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 39 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 40 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 41 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 42 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 43 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 44 N ASP A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 45 H ASP A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 46 CA ASP A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 47 HA ASP A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 48 CB ASP A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 49 HB2 ASP A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 50 HB3 ASP A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 51 CG ASP A 4 8.413 10.776 -3.839 1.00 0.00 C +ATOM 52 OD1 ASP A 4 8.131 10.205 -4.926 1.00 0.00 O +ATOM 53 OD2 ASP A 4 8.518 12.020 -3.670 1.00 0.00 O +ATOM 54 C ASP A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 55 O ASP A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 56 OXT ASP A 4 10.740 11.487 -3.539 1.00 0.00 O +TER 57 ASP A 4 +END diff --git a/4AA-large/train/VSSY-traj-arrays.npz b/4AA-large/train/VSSY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9e975e471185f5e27879229d3d6637efbcd7ed2a --- /dev/null +++ b/4AA-large/train/VSSY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eb00c8bfb4d386b6dc33d4c1c5954b6a28c17f55c590b2d370513f3b9a77ba78 +size 104065268 diff --git a/4AA-large/train/VSSY-traj-state0.pdb b/4AA-large/train/VSSY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..74fc83bbdbf974a9b42e64024ca77a8b5d41b698 --- /dev/null +++ b/4AA-large/train/VSSY-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.780 1.470 -1.075 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.338 1.268 0.630 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 27 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 28 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 38 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 39 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 49 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 50 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 51 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 52 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 53 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 54 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 55 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 56 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 57 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 58 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 59 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 60 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT TYR A 4 15.661 9.065 0.070 1.00 0.00 O +TER 63 TYR A 4 +END diff --git a/4AA-large/train/VSWS-traj-arrays.npz b/4AA-large/train/VSWS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8c6ccaca556c3fcad9359dd3decfe33a5da4f3d5 --- /dev/null +++ b/4AA-large/train/VSWS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:93d97fcc340c8111e16b22f0ef6204029c66e496270ee12b1366316d1ba15836 +size 108977780 diff --git a/4AA-large/train/VSWS-traj-state0.pdb b/4AA-large/train/VSWS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ce27e8bace16fb2a1a27c4db5f4f4e5119e2b74 --- /dev/null +++ b/4AA-large/train/VSWS-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.335 1.278 0.630 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.786 1.459 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 27 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 28 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 39 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 40 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 41 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 42 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 43 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 44 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 45 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 46 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 47 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 48 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 49 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 50 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 51 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 52 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 62 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 63 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT SER A 4 15.668 9.046 0.050 1.00 0.00 O +TER 66 SER A 4 +END diff --git a/4AA-large/train/VTDK-traj-arrays.npz b/4AA-large/train/VTDK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0780421e5023546e345d87ee2c06d49117bb5cd8 --- /dev/null +++ b/4AA-large/train/VTDK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e01e5f7d50380975794e7ec5c73514e887e9f8724fd2bf00556c8d0ba43244be +size 112411766 diff --git a/4AA-large/train/VTDK-traj-state0.pdb b/4AA-large/train/VTDK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf0848093a0502354d672fe6a47039d02e4a305c --- /dev/null +++ b/4AA-large/train/VTDK-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.768 1.458 -1.068 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.341 1.276 0.639 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 26 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 27 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 28 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 29 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 30 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 31 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 41 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 42 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 43 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 55 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 56 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 57 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 58 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 59 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 60 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 61 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 62 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 63 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 64 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 65 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT LYS A 4 15.666 9.055 0.046 1.00 0.00 O +TER 68 LYS A 4 +END diff --git a/4AA-large/train/VTEQ-traj-arrays.npz b/4AA-large/train/VTEQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a1f4e23f09a5a3272bde977c104de3412fbca48d --- /dev/null +++ b/4AA-large/train/VTEQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:42060eefde38d62ded54329c1918e18888dfb4f2a9e1049e1e16325834d5b527 +size 109037043 diff --git a/4AA-large/train/VTEQ-traj-state0.pdb b/4AA-large/train/VTEQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f4922ea224929863e047558b7ce7af60d769a5ba --- /dev/null +++ b/4AA-large/train/VTEQ-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.764 1.456 -1.066 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.342 1.285 0.643 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 26 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 27 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 28 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 29 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 30 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 31 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 42 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 43 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 44 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 45 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 46 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 59 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 60 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 61 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 62 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 63 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT GLN A 4 15.666 9.053 0.052 1.00 0.00 O +TER 66 GLN A 4 +END diff --git a/4AA-large/train/VTES-traj-arrays.npz b/4AA-large/train/VTES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..71d39dcc68fcd3cc2c70d91b3314163b6e383b05 --- /dev/null +++ b/4AA-large/train/VTES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8e85f21ae7c183b8872fb7ba9520c9f86598abd62e989c86e7266b5bc316b885 +size 99029384 diff --git a/4AA-large/train/VTES-traj-state0.pdb b/4AA-large/train/VTES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e1261f7414456a5e77e0d7ea7696538c35b2324 --- /dev/null +++ b/4AA-large/train/VTES-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.768 1.460 -1.069 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.341 1.274 0.638 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 26 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 27 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 28 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 29 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 30 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 31 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 42 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 43 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 44 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 45 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 46 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 56 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 57 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT SER A 4 15.666 9.049 0.037 1.00 0.00 O +TER 60 SER A 4 +END diff --git a/4AA-large/train/VTGT-traj-arrays.npz b/4AA-large/train/VTGT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..38a0b43fb186b519fad373742e7c1b55d875923c --- /dev/null +++ b/4AA-large/train/VTGT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f0591ee6ab01d7f1cd79d5891fdced386b4746bccb40d67b3d3fc11650e7b923 +size 90799887 diff --git a/4AA-large/train/VTGT-traj-state0.pdb b/4AA-large/train/VTGT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8522943f5d69e64a23d7abe53d2cd31af8cc02cc --- /dev/null +++ b/4AA-large/train/VTGT-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.769 1.458 -1.069 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.344 1.270 0.639 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 26 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 27 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 28 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 29 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 30 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 31 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 38 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 39 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 40 N THR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 41 H THR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 42 CA THR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 43 HA THR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 44 CB THR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 45 HB THR A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 46 CG2 THR A 4 13.878 5.475 -1.244 1.00 0.00 C +ATOM 47 HG21 THR A 4 12.788 5.473 -1.271 1.00 0.00 H +ATOM 48 HG22 THR A 4 14.264 4.962 -2.125 1.00 0.00 H +ATOM 49 HG23 THR A 4 14.220 4.962 -0.346 1.00 0.00 H +ATOM 50 OG1 THR A 4 13.934 7.587 -2.411 1.00 0.00 O +ATOM 51 HG1 THR A 4 14.274 7.135 -3.187 1.00 0.00 H +ATOM 52 C THR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 53 O THR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 54 OXT THR A 4 15.695 8.970 0.038 1.00 0.00 O +TER 55 THR A 4 +END diff --git a/4AA-large/train/VTKF-traj-arrays.npz b/4AA-large/train/VTKF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9e82d8e6c3d5864a0cbf04656ea2e54047f42378 --- /dev/null +++ b/4AA-large/train/VTKF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:50d59669105e4c4001f9a5b576843c1aa5fde653b102f1054da59775799e07bd +size 125665465 diff --git a/4AA-large/train/VTKF-traj-state0.pdb b/4AA-large/train/VTKF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8f1f18a56a0381da9d83a48fc2c17e23b63e9c4f --- /dev/null +++ b/4AA-large/train/VTKF-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.769 1.459 -1.069 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.342 1.274 0.639 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 26 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 27 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 28 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 29 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 30 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 31 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 47 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 48 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 49 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 50 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 51 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 52 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 53 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 63 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 64 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 65 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 66 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 67 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 68 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 69 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 70 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 71 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 72 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 73 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT PHE A 4 15.662 9.064 0.057 1.00 0.00 O +TER 76 PHE A 4 +END diff --git a/4AA-large/train/VTKS-traj-arrays.npz b/4AA-large/train/VTKS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cb6af9537754448637c232f40e4dfb00d4c4d885 --- /dev/null +++ b/4AA-large/train/VTKS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4c785b7a562fa85d750a7c1fc92a31002349cd1997ebabb273aae24bb40da13c +size 110690647 diff --git a/4AA-large/train/VTKS-traj-state0.pdb b/4AA-large/train/VTKS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7f498ab8ace025be2f7093d232f1104c8dfeee8a --- /dev/null +++ b/4AA-large/train/VTKS-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.344 1.277 0.643 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.766 1.465 -1.068 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 26 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 27 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 28 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 29 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 30 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 31 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 47 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 48 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 49 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 50 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 51 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 52 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 53 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 63 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 64 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT SER A 4 15.666 9.049 0.030 1.00 0.00 O +TER 67 SER A 4 +END diff --git a/4AA-large/train/VTLV-traj-arrays.npz b/4AA-large/train/VTLV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0aa17ab5ff79c1c2f8d0856174a72c4955315714 --- /dev/null +++ b/4AA-large/train/VTLV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9f0424054a67bcd1bfb60729e005e1ad5bdb1abd0a1ef39209d97d447848db87 +size 114042510 diff --git a/4AA-large/train/VTLV-traj-state0.pdb b/4AA-large/train/VTLV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f591ae6eb7dc3b95c7c6c4517514c473d6e1cbf7 --- /dev/null +++ b/4AA-large/train/VTLV-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.768 1.468 -1.069 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.339 1.275 0.634 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 26 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 27 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 28 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 29 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 30 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 31 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 43 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 44 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 45 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 46 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 48 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 49 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 59 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 60 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 61 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 62 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 65 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 66 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT VAL A 4 15.666 9.054 0.054 1.00 0.00 O +TER 69 VAL A 4 +END diff --git a/4AA-large/train/VTSA-traj-arrays.npz b/4AA-large/train/VTSA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a4217f4eb185edfd54d1e1747350f455c8a2ac1c --- /dev/null +++ b/4AA-large/train/VTSA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa6b3a124dc68df75d34de51636d66fff727ea6682f92031c7a5915a1f0a42da +size 90773188 diff --git a/4AA-large/train/VTSA-traj-state0.pdb b/4AA-large/train/VTSA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fbd8af02b8357a0f5766d2ec98f4882f78fe2c82 --- /dev/null +++ b/4AA-large/train/VTSA-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.340 1.273 0.635 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.770 1.464 -1.070 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 26 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 27 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 28 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 29 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 30 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 31 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 41 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 42 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 51 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ALA A 4 15.666 9.033 0.016 1.00 0.00 O +TER 55 ALA A 4 +END diff --git a/4AA-large/train/VVCC-traj-arrays.npz b/4AA-large/train/VVCC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..69af323086fdd4d9994468bc11191c1bad080d3e --- /dev/null +++ b/4AA-large/train/VVCC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6b109c76e5b7b3bc08adbbfcfaadf868eae138e6d50ef794c20546b59dc8b727 +size 95750044 diff --git a/4AA-large/train/VVCC-traj-state0.pdb b/4AA-large/train/VVCC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..35ca37db288448d4dddf6c7abb475f432f5c6550 --- /dev/null +++ b/4AA-large/train/VVCC-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.781 1.461 -1.075 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.340 1.272 0.635 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 26 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 27 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 28 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 29 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 31 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 32 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 43 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 44 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 54 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 55 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT CYS A 4 15.665 9.044 0.041 1.00 0.00 O +TER 58 CYS A 4 +END diff --git a/4AA-large/train/VVDV-traj-arrays.npz b/4AA-large/train/VVDV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9136753c466b27744d0d684413969ffec54ebc32 --- /dev/null +++ b/4AA-large/train/VVDV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ee3badaa607a8c62fb8f6e20f897aade00c534a3619cf2c213add76abad5a3dd +size 105717871 diff --git a/4AA-large/train/VVDV-traj-state0.pdb b/4AA-large/train/VVDV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ffe8351ee38862aecdf76294f51be0714159b62d --- /dev/null +++ b/4AA-large/train/VVDV-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.789 1.458 -1.079 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.331 1.285 0.626 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 26 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 27 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 28 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 29 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 31 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 32 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 43 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 44 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 45 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 54 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 55 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 56 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 57 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 60 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT VAL A 4 15.667 9.055 0.045 1.00 0.00 O +TER 64 VAL A 4 +END diff --git a/4AA-large/train/VVEV-traj-arrays.npz b/4AA-large/train/VVEV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b0a19b6ccceba2e76cb78a673b6f6576992b56f8 --- /dev/null +++ b/4AA-large/train/VVEV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8697a5b57942555fe176e1320df2578edb3b13a7290a877349ea5366cc2274dd +size 110669973 diff --git a/4AA-large/train/VVEV-traj-state0.pdb b/4AA-large/train/VVEV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..69b745c52f2c0a08a284178c4beabf5eb8ca8fa6 --- /dev/null +++ b/4AA-large/train/VVEV-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.775 1.464 -1.073 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.341 1.259 0.631 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 26 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 27 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 28 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 29 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 31 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 32 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 43 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 44 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 45 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 46 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 47 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 48 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 57 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 58 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 59 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 60 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 63 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT VAL A 4 15.667 9.052 0.049 1.00 0.00 O +TER 67 VAL A 4 +END diff --git a/4AA-large/train/VVFG-traj-arrays.npz b/4AA-large/train/VVFG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ed2dfb9737df671a09fad7990ac32039f8772ffa --- /dev/null +++ b/4AA-large/train/VVFG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:825b93deb951e90d7b2c792ad203361f8ee61fc2caa5b4ecffa64b670f47269f +size 103991575 diff --git a/4AA-large/train/VVFG-traj-state0.pdb b/4AA-large/train/VVFG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6ee341794a92a58b0232131d671d1fcffb577a48 --- /dev/null +++ b/4AA-large/train/VVFG-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.274 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.781 1.454 -1.075 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 26 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 27 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 28 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 29 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 31 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 32 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 43 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 44 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 45 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 46 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 47 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 48 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 49 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 50 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 51 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 52 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 53 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 60 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 61 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 62 OXT GLY A 4 15.647 9.043 -0.040 1.00 0.00 O +TER 63 GLY A 4 +END diff --git a/4AA-large/train/VVFV-traj-arrays.npz b/4AA-large/train/VVFV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..921b6dea959e71df2c9c695bbc3de4d0f2a0ab30 --- /dev/null +++ b/4AA-large/train/VVFV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:879bf5c7907996b201f179e359ce801af167660269f06a184fdf9fadba0c1af2 +size 118975321 diff --git a/4AA-large/train/VVFV-traj-state0.pdb b/4AA-large/train/VVFV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e595f313452cd35a7f1ef278728ff94b2f62e338 --- /dev/null +++ b/4AA-large/train/VVFV-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.772 1.468 -1.071 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.340 1.276 0.636 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 26 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 27 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 28 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 29 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 31 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 32 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 43 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 44 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 45 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 46 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 47 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 48 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 49 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 50 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 51 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 52 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 53 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 62 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 63 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 64 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 65 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 66 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 67 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 68 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 69 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT VAL A 4 15.668 9.053 0.025 1.00 0.00 O +TER 72 VAL A 4 +END diff --git a/4AA-large/train/VVIS-traj-arrays.npz b/4AA-large/train/VVIS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ededcdc4884ab436a5008d1cc8406b855e767687 --- /dev/null +++ b/4AA-large/train/VVIS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb2f852a0e7bf9d585f8b04e5e62aad29fa2e29346d2e634a20fe50b6f3163b9 +size 109038284 diff --git a/4AA-large/train/VVIS-traj-state0.pdb b/4AA-large/train/VVIS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..865ec5897a9ee63214022d9acc662f608e3335ae --- /dev/null +++ b/4AA-large/train/VVIS-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.790 1.454 -1.079 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.273 0.629 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 26 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 27 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 28 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 29 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 31 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 32 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 40 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 41 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 42 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 43 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 44 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 45 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 46 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 47 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 48 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 49 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 50 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 51 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 52 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 62 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 63 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT SER A 4 15.666 9.049 0.042 1.00 0.00 O +TER 66 SER A 4 +END diff --git a/4AA-large/train/VVIY-traj-arrays.npz b/4AA-large/train/VVIY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ca653d963b0a093146041101896eecfdf276bd3f --- /dev/null +++ b/4AA-large/train/VVIY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5ed3d532167e244c21a5eacbd57b4fa5590d796bad1dc5f1c6b1fc3c2a6c8500 +size 125670094 diff --git a/4AA-large/train/VVIY-traj-state0.pdb b/4AA-large/train/VVIY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..30e542b9d26b5fa9ad96b26f454ad1b3717124d8 --- /dev/null +++ b/4AA-large/train/VVIY-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.338 1.273 0.632 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.777 1.462 -1.073 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 26 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 27 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 28 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 29 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 31 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 32 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 40 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 41 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 42 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 43 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 44 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 45 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 46 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 47 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 48 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 49 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 50 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 51 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 52 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 62 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 63 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 64 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 65 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 66 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 67 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 68 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 69 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 70 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 71 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 72 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 73 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT TYR A 4 15.661 9.066 0.065 1.00 0.00 O +TER 76 TYR A 4 +END diff --git a/4AA-large/train/VVKP-traj-arrays.npz b/4AA-large/train/VVKP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..026b28294a71184a9b28dcca7a331baa8eb31651 --- /dev/null +++ b/4AA-large/train/VVKP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:df8ab8b66882961de6cc2a4e99c41820d22cb61ce5a27ed49c92ab47c468b4fd +size 118956976 diff --git a/4AA-large/train/VVKP-traj-state0.pdb b/4AA-large/train/VVKP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6cd0cf2715d2bf7ca5c4fac5b9607072a9c1dfc2 --- /dev/null +++ b/4AA-large/train/VVKP-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.342 1.265 0.634 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.780 1.462 -1.075 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 26 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 27 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 28 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 29 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 31 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 32 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 46 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 47 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 48 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 49 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 50 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 51 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 52 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 53 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 54 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 55 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 59 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 60 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 61 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 62 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 63 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 64 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 65 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 66 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 67 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 68 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 69 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 70 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 71 OXT PRO A 4 15.666 7.081 1.226 1.00 0.00 O +TER 72 PRO A 4 +END diff --git a/4AA-large/train/VVST-traj-arrays.npz b/4AA-large/train/VVST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ea6d82aba704ca1323153780a15feeed6404f9ff --- /dev/null +++ b/4AA-large/train/VVST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3791195242a0af95d36d0dff764a68b869615cc504954bbd7d994f9311401afc +size 100752984 diff --git a/4AA-large/train/VVST-traj-state0.pdb b/4AA-large/train/VVST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bfefcbbef504a5077754de99e269c1c70c9209a1 --- /dev/null +++ b/4AA-large/train/VVST-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.340 1.273 0.635 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.775 1.465 -1.072 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 26 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 27 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 28 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 29 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 31 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 32 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 43 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 44 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 52 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 53 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 54 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 55 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 56 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 57 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 58 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT THR A 4 15.667 9.040 0.033 1.00 0.00 O +TER 61 THR A 4 +END diff --git a/4AA-large/train/VVTT-traj-arrays.npz b/4AA-large/train/VVTT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..522783fd055bd137fe6d1ee4493df4ca4ec3fa01 --- /dev/null +++ b/4AA-large/train/VVTT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e017efe0d7cc91b426b06dd8781aeda9d18688132252b5ae94a514f7a3914e42 +size 105745172 diff --git a/4AA-large/train/VVTT-traj-state0.pdb b/4AA-large/train/VVTT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fa5eb9062e4aa3f2d50ba35111e3ed79c86c0b49 --- /dev/null +++ b/4AA-large/train/VVTT-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.275 0.632 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.778 1.461 -1.074 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 26 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 27 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 28 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 29 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 31 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 32 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 42 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 43 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 44 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 45 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 46 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 47 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 55 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 56 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 57 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 58 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 59 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 60 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 61 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT THR A 4 15.667 9.039 0.037 1.00 0.00 O +TER 64 THR A 4 +END diff --git a/4AA-large/train/VVTV-traj-arrays.npz b/4AA-large/train/VVTV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..12b88d69aa23230c443fc3f757451f72728b16f3 --- /dev/null +++ b/4AA-large/train/VVTV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3d9e1b5ff13fda2106ab732523a73304473d8b64574696ff4b5ba423d0aebc80 +size 109065417 diff --git a/4AA-large/train/VVTV-traj-state0.pdb b/4AA-large/train/VVTV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..914dbdfc972fc1f34c73f0aa6bb07db647055f77 --- /dev/null +++ b/4AA-large/train/VVTV-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.776 1.467 -1.074 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.340 1.264 0.631 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 26 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 27 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 28 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 29 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 31 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 32 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 42 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 43 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 44 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 45 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 46 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 47 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 56 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 57 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 58 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 59 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 62 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT VAL A 4 15.666 9.049 0.062 1.00 0.00 O +TER 66 VAL A 4 +END diff --git a/4AA-large/train/VYES-traj-arrays.npz b/4AA-large/train/VYES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..229d18ebea4ec28666168d4b8ac2dcef31f3cc07 --- /dev/null +++ b/4AA-large/train/VYES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c2eee459cd59eef5d53a9ce1dda20410a2158509d514a767a73229e7ca423846 +size 110733469 diff --git a/4AA-large/train/VYES-traj-state0.pdb b/4AA-large/train/VYES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1997c10509a9ca03f7c2a1c18bb75f72077a97c9 --- /dev/null +++ b/4AA-large/train/VYES-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.784 1.460 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.340 1.269 0.633 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 27 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 28 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 29 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 30 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 31 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 32 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 33 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 34 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 35 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 36 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 37 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 38 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 48 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 49 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 50 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 51 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 52 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 53 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 63 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 64 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT SER A 4 15.666 9.051 0.037 1.00 0.00 O +TER 67 SER A 4 +END diff --git a/4AA-large/train/VYKT-traj-arrays.npz b/4AA-large/train/VYKT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b63eda2d3ac19eab2047c43c5703bb4d46af8827 --- /dev/null +++ b/4AA-large/train/VYKT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:13b3d7b7a59f8175568e4e6cdc005081a59192db5164321fc755c2acd30d2135 +size 127409566 diff --git a/4AA-large/train/VYKT-traj-state0.pdb b/4AA-large/train/VYKT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ac8109383387df2bf597ee9c0a64d543a4313714 --- /dev/null +++ b/4AA-large/train/VYKT-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.785 1.458 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.270 0.630 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 27 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 28 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 29 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 30 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 31 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 32 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 33 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 34 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 35 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 36 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 37 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 38 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 52 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 53 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 54 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 55 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 56 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 57 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 58 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 59 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 60 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 68 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 69 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 70 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 71 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 72 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 73 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 74 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT THR A 4 15.668 9.042 0.017 1.00 0.00 O +TER 77 THR A 4 +END diff --git a/4AA-large/train/VYVH-traj-arrays.npz b/4AA-large/train/VYVH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..06f9407e56da2f2de00f9a09685b9bbaea03a0cb --- /dev/null +++ b/4AA-large/train/VYVH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:68d226de208b0971152652c68c9e5866ae5102cfdc8ee99a184e7ae803c79fb5 +size 122457073 diff --git a/4AA-large/train/VYVH-traj-state0.pdb b/4AA-large/train/VYVH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1ce78ad315e5cc97da04a066ac73ad28e8dd0741 --- /dev/null +++ b/4AA-large/train/VYVH-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.275 0.630 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.783 1.462 -1.076 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 27 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 28 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 29 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 30 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 31 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 32 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 33 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 34 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 35 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 36 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 37 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 38 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 47 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 48 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 49 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 50 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 51 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 53 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 54 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 64 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 65 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 66 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 67 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 68 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 69 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 70 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 71 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT HIS A 4 15.662 9.062 0.079 1.00 0.00 O +TER 74 HIS A 4 +END diff --git a/4AA-large/train/WAQV-traj-arrays.npz b/4AA-large/train/WAQV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8c3f982e98a84d6558519f49540052b308c0d09a --- /dev/null +++ b/4AA-large/train/WAQV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7c14a5a521c0b74eb98b000d18d77a2cc43dcf31cb1091ab8592581ff43ab30d +size 117324726 diff --git a/4AA-large/train/WAQV-traj-state0.pdb b/4AA-large/train/WAQV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fb9210bde30d6bf0d73280633ad6831af99164c1 --- /dev/null +++ b/4AA-large/train/WAQV-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.632 1.436 -0.980 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.498 1.305 0.841 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 33 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 34 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 35 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 48 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 49 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 50 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 51 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 52 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 61 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 62 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 63 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 64 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 65 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 66 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 67 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 68 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT VAL A 4 15.667 9.052 0.044 1.00 0.00 O +TER 71 VAL A 4 +END diff --git a/4AA-large/train/WDFP-traj-arrays.npz b/4AA-large/train/WDFP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9b8a1c80c5398d2bfb7276363ae59aa29c9ea47c --- /dev/null +++ b/4AA-large/train/WDFP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b7d569ede86e374bb48c132a61efcd59357737cdb16f43a0155b3ec78b5511aa +size 122308070 diff --git a/4AA-large/train/WDFP-traj-state0.pdb b/4AA-large/train/WDFP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b3435e58675966de466f4ae2c9d7e911574873c5 --- /dev/null +++ b/4AA-large/train/WDFP-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.627 1.430 -0.975 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.509 1.300 0.850 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 35 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 36 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 37 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 47 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 48 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 49 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 50 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 51 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 52 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 53 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 54 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 55 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 56 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 57 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 61 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 62 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 63 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 64 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 65 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 66 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 67 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 68 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 69 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 70 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 71 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 72 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 73 OXT PRO A 4 15.666 7.078 1.226 1.00 0.00 O +TER 74 PRO A 4 +END diff --git a/4AA-large/train/WKLG-traj-arrays.npz b/4AA-large/train/WKLG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..23a4aba8fdde1976c51db50b485e68fc9434fc44 --- /dev/null +++ b/4AA-large/train/WKLG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:414dd9e3f5f133fcbc91a7b66f79ccf38731f4f43c178ba6e9a80d7749c8317c +size 125753727 diff --git a/4AA-large/train/WKLG-traj-state0.pdb b/4AA-large/train/WKLG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..89d0e4fdc560c0de59b6ce3ee694ebdfb9144c0f --- /dev/null +++ b/4AA-large/train/WKLG-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.500 1.304 0.842 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.628 1.437 -0.977 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 43 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 47 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 51 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 52 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 53 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 54 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 55 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 56 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 57 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 58 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 59 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 60 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 61 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 62 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 63 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 64 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 65 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 66 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 67 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 68 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 69 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 70 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 71 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 72 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 73 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 74 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 75 OXT GLY A 4 15.647 9.046 -0.009 1.00 0.00 O +TER 76 GLY A 4 +END diff --git a/4AA-large/train/WKNW-traj-arrays.npz b/4AA-large/train/WKNW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..06ec3674413a699913a116264eeb704e93b5c8d7 --- /dev/null +++ b/4AA-large/train/WKNW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f076b86cca298333e929fe0a3da1cdb530c8c08eefc43661b5716f4354bca141 +size 145677436 diff --git a/4AA-large/train/WKNW-traj-state0.pdb b/4AA-large/train/WKNW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..93d7f00bb1ae7f0dede37e35e112fdad58f3aa09 --- /dev/null +++ b/4AA-large/train/WKNW-traj-state0.pdb @@ -0,0 +1,90 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.507 1.293 0.846 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.618 1.446 -0.971 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 43 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 47 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 51 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 52 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 53 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 54 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 55 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 56 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 57 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 58 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 59 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 60 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 61 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 71 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 72 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 73 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 74 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 75 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 76 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 77 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 78 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 79 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 80 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 81 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 82 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 83 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 84 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 85 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 86 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 87 OXT TRP A 4 15.656 9.070 0.025 1.00 0.00 O +TER 88 TRP A 4 +END diff --git a/4AA-large/train/WKPS-traj-arrays.npz b/4AA-large/train/WKPS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b45b37ab85a54c78142d3d345570fbbfe61a002c --- /dev/null +++ b/4AA-large/train/WKPS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4306dd6b105c8f524defb34a81ec54327adaa8586169b6a75470d9fb8f93777f +size 124154472 diff --git a/4AA-large/train/WKPS-traj-state0.pdb b/4AA-large/train/WKPS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bd81c197dede62eb6914466f463e19ad6160d156 --- /dev/null +++ b/4AA-large/train/WKPS-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.627 1.436 -0.976 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.501 1.307 0.844 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 43 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 47 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 51 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 52 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 53 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 54 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 55 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 56 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 57 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 58 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 59 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 60 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 61 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 62 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 63 N SER A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 64 H SER A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 65 CA SER A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 66 HA SER A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 67 CB SER A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 68 HB2 SER A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 69 HB3 SER A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 70 OG SER A 4 8.428 10.720 -3.762 1.00 0.00 O +ATOM 71 HG SER A 4 7.498 10.953 -3.813 1.00 0.00 H +ATOM 72 C SER A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 73 O SER A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 74 OXT SER A 4 10.699 11.503 -3.522 1.00 0.00 O +TER 75 SER A 4 +END diff --git a/4AA-large/train/WLKI-traj-arrays.npz b/4AA-large/train/WLKI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7980e7b2112ff96c1fb07c7335f37beccf0c33d2 --- /dev/null +++ b/4AA-large/train/WLKI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7176b2fa1a110863c829bb19fa3bd4a806cced8317bf6153ca9a6582e166088c +size 145660085 diff --git a/4AA-large/train/WLKI-traj-state0.pdb b/4AA-large/train/WLKI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5dcdddd62e4615cc98ebaf4258de4d454172cc60 --- /dev/null +++ b/4AA-large/train/WLKI-traj-state0.pdb @@ -0,0 +1,90 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.499 1.304 0.841 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.631 1.440 -0.979 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 44 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 54 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 55 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 56 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 57 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 59 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 60 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 61 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 62 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 63 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 64 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 65 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 66 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 67 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 68 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 69 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 70 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 71 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 72 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 73 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 74 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 75 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 76 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 77 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 78 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 79 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 80 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 81 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 82 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 83 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 84 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 85 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 86 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 87 OXT ILE A 4 15.667 9.053 0.049 1.00 0.00 O +TER 88 ILE A 4 +END diff --git a/4AA-large/train/WQAV-traj-arrays.npz b/4AA-large/train/WQAV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fc98b0b8ea21a14efac103c521404e8ca7996385 --- /dev/null +++ b/4AA-large/train/WQAV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:926d8464bd3060f1c38133491ffec58d5fe716443b47b07315fce773a0fea2b7 +size 117458758 diff --git a/4AA-large/train/WQAV-traj-state0.pdb b/4AA-large/train/WQAV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3d1ebb0ffc7981b13d600db571b9c84c17860094 --- /dev/null +++ b/4AA-large/train/WQAV-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.497 1.304 0.839 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.634 1.433 -0.981 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 38 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 39 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 40 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 41 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 42 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 51 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 61 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 62 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 63 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 64 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 65 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 66 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 67 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 68 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT VAL A 4 15.666 9.049 0.063 1.00 0.00 O +TER 71 VAL A 4 +END diff --git a/4AA-large/train/WQFT-traj-arrays.npz b/4AA-large/train/WQFT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..32943f4685de012bcb9c80b9c23b279211651bab --- /dev/null +++ b/4AA-large/train/WQFT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c41e1214a1f5b0da45070837d57fd35a760f0c46ad8c8858fb838b79cb0bc614 +size 130695269 diff --git a/4AA-large/train/WQFT-traj-state0.pdb b/4AA-large/train/WQFT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..11b55a76614ba0334474c9ad740b1db19451261a --- /dev/null +++ b/4AA-large/train/WQFT-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.630 1.432 -0.977 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.503 1.300 0.843 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 38 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 39 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 40 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 41 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 42 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 52 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 53 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 54 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 55 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 56 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 57 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 58 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 59 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 60 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 61 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 62 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 69 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 70 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 71 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 72 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 73 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 74 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 75 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 76 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT THR A 4 15.668 9.042 0.000 1.00 0.00 O +TER 79 THR A 4 +END diff --git a/4AA-large/train/WSFA-traj-arrays.npz b/4AA-large/train/WSFA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..13364bcf0477e27cd0ab4aef6042708021ea34d9 --- /dev/null +++ b/4AA-large/train/WSFA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0c3d67bf55684839f966b367069868a589f1ae48704fce7f326d969f437af2ec +size 113984396 diff --git a/4AA-large/train/WSFA-traj-state0.pdb b/4AA-large/train/WSFA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..325009f0792df67e8a65b80eff37e0d310cddf29 --- /dev/null +++ b/4AA-large/train/WSFA-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.632 1.438 -0.979 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.499 1.298 0.839 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 35 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 36 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 46 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 47 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 48 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 49 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 50 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 51 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 52 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 53 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 54 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 55 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 56 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 65 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ALA A 4 15.666 9.035 -0.017 1.00 0.00 O +TER 69 ALA A 4 +END diff --git a/4AA-large/train/WTDK-traj-arrays.npz b/4AA-large/train/WTDK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..041cd3aecac9efda1803abc31df5d253eb808f49 --- /dev/null +++ b/4AA-large/train/WTDK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:005df6aad773b96dd4589211c4f4c87d310ff351065d48067464e3420740d80f +size 125732053 diff --git a/4AA-large/train/WTDK-traj-state0.pdb b/4AA-large/train/WTDK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..909b2fa9a7ece3ab637fdb316c43ef5a100973d6 --- /dev/null +++ b/4AA-large/train/WTDK-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.503 1.308 0.846 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.621 1.432 -0.971 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 33 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 34 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 35 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 36 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 37 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 38 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 39 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 49 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 50 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 51 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 67 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 68 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 69 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 70 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 71 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 72 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 73 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LYS A 4 15.666 9.055 0.046 1.00 0.00 O +TER 76 LYS A 4 +END diff --git a/4AA-large/train/WTEV-traj-arrays.npz b/4AA-large/train/WTEV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f395643b3dde884294f77f0be851f500d0c4855b --- /dev/null +++ b/4AA-large/train/WTEV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a3293019001c77cdb0a7e59e09198480c601e1ac6825f6650b7e3c87a1a438ee +size 120682778 diff --git a/4AA-large/train/WTEV-traj-state0.pdb b/4AA-large/train/WTEV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2048029eeeaf0602b9c83451f274dd3dc52a7bd0 --- /dev/null +++ b/4AA-large/train/WTEV-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-10-02 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.618 1.438 -0.969 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.504 1.311 0.848 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 33 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 34 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 35 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 36 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 37 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 38 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 39 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 49 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 50 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 51 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 52 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 53 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 54 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 63 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 64 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 65 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 66 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 67 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 68 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 69 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 70 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT VAL A 4 15.667 9.052 0.049 1.00 0.00 O +TER 73 VAL A 4 +END diff --git a/4AA-large/train/WTLM-traj-arrays.npz b/4AA-large/train/WTLM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e478bb56c815f497357dec198f7b4dc7843a4a43 --- /dev/null +++ b/4AA-large/train/WTLM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9bc76f055ac4c52f145a2545090b2e370c563eae541d575999606d12e265cdc0 +size 129049970 diff --git a/4AA-large/train/WTLM-traj-state0.pdb b/4AA-large/train/WTLM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4f1d54d3bcf95121ea5ab4f27d51a3dd47c21348 --- /dev/null +++ b/4AA-large/train/WTLM-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.619 1.432 -0.970 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.503 1.302 0.845 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 33 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 34 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 35 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 36 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 37 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 38 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 39 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 68 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 69 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 70 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 71 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 72 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 73 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 74 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 75 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT MET A 4 15.665 9.053 0.050 1.00 0.00 O +TER 78 MET A 4 +END diff --git a/4AA-large/train/WTQG-traj-arrays.npz b/4AA-large/train/WTQG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2e13f08f62616ddede966ae3c641a0ff980a7ae5 --- /dev/null +++ b/4AA-large/train/WTQG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:48991d8fffa6c1a8827c0ea708cd8bbe2c6781ef1c0d3f81809ed2639384b1b8 +size 109024068 diff --git a/4AA-large/train/WTQG-traj-state0.pdb b/4AA-large/train/WTQG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8c0e6f34cc791636873d99a44b03495dff05a18e --- /dev/null +++ b/4AA-large/train/WTQG-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.619 1.437 -0.970 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.504 1.304 0.846 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 33 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 34 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 35 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 36 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 37 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 38 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 39 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 52 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 53 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 54 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 55 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 56 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 63 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 64 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 65 OXT GLY A 4 15.647 9.043 -0.020 1.00 0.00 O +TER 66 GLY A 4 +END diff --git a/4AA-large/train/WVEK-traj-arrays.npz b/4AA-large/train/WVEK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3efa7d021837f39f616564b8cd15c7b2af7dfc3d --- /dev/null +++ b/4AA-large/train/WVEK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cb30eaf3739414728462531b7508842adce1649ad9716d5fb3f8ea79dcefc276 +size 134016513 diff --git a/4AA-large/train/WVEK-traj-state0.pdb b/4AA-large/train/WVEK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..16a864358c14452287cb7d766a7bd02be5e21c3a --- /dev/null +++ b/4AA-large/train/WVEK-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.501 1.299 0.842 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.620 1.443 -0.972 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 41 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 51 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 52 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 53 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 54 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 55 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 56 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 66 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 67 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 68 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 69 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 70 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 71 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 72 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 73 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 74 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 75 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 76 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 77 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 78 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT LYS A 4 15.666 9.052 0.049 1.00 0.00 O +TER 81 LYS A 4 +END diff --git a/4AA-large/train/WVFQ-traj-arrays.npz b/4AA-large/train/WVFQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f48b01e2c99ac56982c7857ccdea9f3eeca8bfce --- /dev/null +++ b/4AA-large/train/WVFQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c7e71cf6fa3ba2b0d128df3456227881ba498b3c85e5c7f4a5240e31320ea92d +size 133979632 diff --git a/4AA-large/train/WVFQ-traj-state0.pdb b/4AA-large/train/WVFQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b345f7105fc468ba37858425a00e8c25399a75ff --- /dev/null +++ b/4AA-large/train/WVFQ-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.502 1.294 0.841 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.626 1.446 -0.977 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 41 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 51 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 52 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 53 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 54 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 55 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 56 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 57 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 58 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 59 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 60 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 61 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 71 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 72 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 73 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 74 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 75 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 76 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 77 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 78 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT GLN A 4 15.667 9.054 0.028 1.00 0.00 O +TER 81 GLN A 4 +END diff --git a/4AA-large/train/YAAR-traj-arrays.npz b/4AA-large/train/YAAR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dbd3c0f2f2025213727399a0dac95224bdd273e6 --- /dev/null +++ b/4AA-large/train/YAAR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e6cfab7d897e26e5b9055a0457ef579ea83f9ac388bf654f0dc132f79cd78e80 +size 114064075 diff --git a/4AA-large/train/YAAR-traj-state0.pdb b/4AA-large/train/YAAR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4efc38a68efba1c50fb7fa71fee86c27b14fe45b --- /dev/null +++ b/4AA-large/train/YAAR-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.492 1.311 0.835 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.645 1.441 -0.989 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 32 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 56 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 58 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 59 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 60 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 61 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 62 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 63 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 64 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 65 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 66 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ARG A 4 15.665 9.049 0.064 1.00 0.00 O +TER 69 ARG A 4 +END diff --git a/4AA-large/train/YADC-traj-arrays.npz b/4AA-large/train/YADC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bcc8fdb4bfc2b2023219c2c0ceadba17c05a6b63 --- /dev/null +++ b/4AA-large/train/YADC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:351f15cc113f0013fcbccea740eef8867c08c1f5c0b3088c727a960fb048345b +size 95696652 diff --git a/4AA-large/train/YADC-traj-state0.pdb b/4AA-large/train/YADC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a4f431de0952dd7e9a73fb076172e971b1d67816 --- /dev/null +++ b/4AA-large/train/YADC-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.496 1.306 0.839 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.637 1.442 -0.983 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 32 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 42 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 43 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 44 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 54 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 55 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT CYS A 4 15.666 9.048 0.030 1.00 0.00 O +TER 58 CYS A 4 +END diff --git a/4AA-large/train/YAFA-traj-arrays.npz b/4AA-large/train/YAFA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fb16a65c40bb56c2c74581cbbb4ecd7034a9ee1a --- /dev/null +++ b/4AA-large/train/YAFA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c30184b7932db8a8098a08d00e8f4e8b72925b321a409961aee163603ff552a2 +size 107292861 diff --git a/4AA-large/train/YAFA-traj-state0.pdb b/4AA-large/train/YAFA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..19b4f08ed09462f3f2a9252df255777bec1f24bf --- /dev/null +++ b/4AA-large/train/YAFA-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.496 1.306 0.838 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.640 1.441 -0.986 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 32 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 42 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 43 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 44 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 45 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 46 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 47 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 48 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 49 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 50 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 51 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 52 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 61 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ALA A 4 15.666 9.035 -0.017 1.00 0.00 O +TER 65 ALA A 4 +END diff --git a/4AA-large/train/YAFG-traj-arrays.npz b/4AA-large/train/YAFG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0579102ac1b0e60d3187ea0e908a1b1d8bc5f8a8 --- /dev/null +++ b/4AA-large/train/YAFG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0f47b79af04ff717f50a7093f14dcf295a5ac9882376304f29175c3a810d786f +size 102298888 diff --git a/4AA-large/train/YAFG-traj-state0.pdb b/4AA-large/train/YAFG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..69214858a75d9a523aebc486b698de73b753cdc9 --- /dev/null +++ b/4AA-large/train/YAFG-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.641 1.441 -0.986 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.494 1.305 0.836 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 32 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 42 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 43 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 44 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 45 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 46 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 47 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 48 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 49 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 50 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 51 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 52 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 59 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 60 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 61 OXT GLY A 4 15.647 9.043 -0.040 1.00 0.00 O +TER 62 GLY A 4 +END diff --git a/4AA-large/train/YAFT-traj-arrays.npz b/4AA-large/train/YAFT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9d83415d175686b42b7b8e938f8653c4cc4e47f0 --- /dev/null +++ b/4AA-large/train/YAFT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:95c2ccd42a2ac4fdc8df94a43cebdbec9a9fa2f3645a8db398b49f9d3b7e6145 +size 113948943 diff --git a/4AA-large/train/YAFT-traj-state0.pdb b/4AA-large/train/YAFT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..67b6869e10874da6820c7122771c4dcd5f34b6fa --- /dev/null +++ b/4AA-large/train/YAFT-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.494 1.311 0.838 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.644 1.436 -0.987 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 32 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 42 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 43 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 44 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 45 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 46 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 47 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 48 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 49 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 50 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 51 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 52 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 61 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 62 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 63 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 64 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 65 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 66 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT THR A 4 15.668 9.042 0.000 1.00 0.00 O +TER 69 THR A 4 +END diff --git a/4AA-large/train/YALR-traj-arrays.npz b/4AA-large/train/YALR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7e2ec85d0782c8f652c6b44c99b9db699d640250 --- /dev/null +++ b/4AA-large/train/YALR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:99d40f3611668a9079dd4a96806021c5371624a1b062fe053c68655c66460818 +size 129011547 diff --git a/4AA-large/train/YALR-traj-state0.pdb b/4AA-large/train/YALR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c50a5f20bb540c6d35c9dd5039a5575fbc2bac23 --- /dev/null +++ b/4AA-large/train/YALR-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.640 1.437 -0.986 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.493 1.303 0.834 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 32 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 67 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 68 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 69 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 70 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 71 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 72 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 73 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 74 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 75 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT ARG A 4 15.665 9.055 0.055 1.00 0.00 O +TER 78 ARG A 4 +END diff --git a/4AA-large/train/YARL-traj-arrays.npz b/4AA-large/train/YARL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0d7e88f7a56af478b2f1d831613e24b939b57932 --- /dev/null +++ b/4AA-large/train/YARL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5b99f6b0c83371a385fbde2b98976c55dc1a6e6b7cf2df25b32585cd0089a941 +size 128883431 diff --git a/4AA-large/train/YARL-traj-state0.pdb b/4AA-large/train/YARL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a79b46789c5afe807ae59ceeb37eed7bfd3f5e23 --- /dev/null +++ b/4AA-large/train/YARL-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.499 1.308 0.842 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.637 1.443 -0.983 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 32 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 48 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 49 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 50 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 51 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 52 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 53 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 54 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 55 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 56 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 66 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 67 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 68 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 69 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 70 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 71 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 72 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 73 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 74 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 75 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT LEU A 4 15.667 9.062 0.033 1.00 0.00 O +TER 78 LEU A 4 +END diff --git a/4AA-large/train/YCTI-traj-arrays.npz b/4AA-large/train/YCTI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..363b7e3e27b31fc0a1a6ae612d8f124dd3708d1f --- /dev/null +++ b/4AA-large/train/YCTI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1ddb73865a58823eed5c63571f5b3bc8d57129f93998bfc28574df414a27d621 +size 114051508 diff --git a/4AA-large/train/YCTI-traj-state0.pdb b/4AA-large/train/YCTI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..70bbfdf47805f2c6719018f0f6ce8fffe24773df --- /dev/null +++ b/4AA-large/train/YCTI-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.648 1.442 -0.991 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.486 1.307 0.829 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 32 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 33 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 42 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 43 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 44 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 45 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 46 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 47 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 54 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 55 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 56 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 57 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 58 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 59 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 60 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 61 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 62 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 63 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 64 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 65 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 66 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ILE A 4 15.666 9.051 0.069 1.00 0.00 O +TER 69 ILE A 4 +END diff --git a/4AA-large/train/YDDS-traj-arrays.npz b/4AA-large/train/YDDS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f861c60c5e0fca5712a43577cc3a56ef60448db5 --- /dev/null +++ b/4AA-large/train/YDDS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5bf8c9c48dd8f2e1cd390dfe1740b06b1ce3a7aed172d86fd9b4749296f74ddb +size 99036931 diff --git a/4AA-large/train/YDDS-traj-state0.pdb b/4AA-large/train/YDDS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..03a91e024efd62e2729dc8f383f63dbfdcf80740 --- /dev/null +++ b/4AA-large/train/YDDS-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.640 1.440 -0.985 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.495 1.301 0.836 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 32 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 33 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 34 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 44 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 45 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 46 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 56 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 57 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT SER A 4 15.666 9.052 0.033 1.00 0.00 O +TER 60 SER A 4 +END diff --git a/4AA-large/train/YDPN-traj-arrays.npz b/4AA-large/train/YDPN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c490a5d9c61bbcbf7cba91e77d974f3ae3555c49 --- /dev/null +++ b/4AA-large/train/YDPN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5a82af9b1ac3ae42c55261f3d13cd88119f80ffa017cc96a74ffa7d0b2828271 +size 107455794 diff --git a/4AA-large/train/YDPN-traj-state0.pdb b/4AA-large/train/YDPN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e262dffa7f7d0bec9304dff76371e77584e1f41 --- /dev/null +++ b/4AA-large/train/YDPN-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.490 1.311 0.834 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.637 1.441 -0.983 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 32 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 33 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 34 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 38 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 39 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 40 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 41 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 42 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 43 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 44 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 45 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 46 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 47 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 48 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 49 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 50 N ASN A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 51 H ASN A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 52 CA ASN A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 53 HA ASN A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 54 CB ASN A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 55 HB2 ASN A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 56 HB3 ASN A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 57 CG ASN A 4 8.372 10.775 -3.825 1.00 0.00 C +ATOM 58 OD1 ASN A 4 9.284 11.104 -4.581 1.00 0.00 O +ATOM 59 ND2 ASN A 4 7.108 11.166 -4.002 1.00 0.00 N +ATOM 60 HD21 ASN A 4 6.870 11.759 -4.784 1.00 0.00 H +ATOM 61 HD22 ASN A 4 6.395 10.868 -3.351 1.00 0.00 H +ATOM 62 C ASN A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 63 O ASN A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 64 OXT ASN A 4 10.724 11.504 -3.523 1.00 0.00 O +TER 65 ASN A 4 +END diff --git a/4AA-large/train/YEKS-traj-arrays.npz b/4AA-large/train/YEKS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c527f6f818494edbaf7f771a52acf49a756f7aa4 --- /dev/null +++ b/4AA-large/train/YEKS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5f48c092fc876330e6e5018f5a096a309467ce896240d11ea77d76d46e00abf6 +size 120694609 diff --git a/4AA-large/train/YEKS-traj-state0.pdb b/4AA-large/train/YEKS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4834967be5008d52c79d9a7bfd1d2132bf7b2263 --- /dev/null +++ b/4AA-large/train/YEKS-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.501 1.308 0.843 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.635 1.450 -0.983 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 34 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 35 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 36 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 37 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 53 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 54 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 55 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 56 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 57 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 58 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 59 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 69 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 70 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT SER A 4 15.666 9.049 0.030 1.00 0.00 O +TER 73 SER A 4 +END diff --git a/4AA-large/train/YERI-traj-arrays.npz b/4AA-large/train/YERI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e9d1bfe447b4ce5d80fdfe3e490939c51c7559da --- /dev/null +++ b/4AA-large/train/YERI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a2bef5f3856abc9cbbd6daccea94d4802a56df8fbc6ca1bb6321066dfa73bf0e +size 137292339 diff --git a/4AA-large/train/YERI-traj-state0.pdb b/4AA-large/train/YERI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a08e6e6241bffc55d13e3ccc4288fad419327b28 --- /dev/null +++ b/4AA-large/train/YERI-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.496 1.309 0.839 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.640 1.436 -0.984 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 34 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 35 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 36 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 37 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 53 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 54 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 55 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 56 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 57 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 58 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 59 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 60 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 61 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 68 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 69 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 70 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 71 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 72 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 73 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 74 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 75 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 76 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 77 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 78 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 79 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 80 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 81 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 82 OXT ILE A 4 15.667 9.053 0.047 1.00 0.00 O +TER 83 ILE A 4 +END diff --git a/4AA-large/train/YESS-traj-arrays.npz b/4AA-large/train/YESS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2fb5ddb50b1d019cb9b15f8829142f1093fe75e1 --- /dev/null +++ b/4AA-large/train/YESS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:af6152efe829fff398089524f17ce32217d608b0575bf5b2993088b44e1a8508 +size 102407738 diff --git a/4AA-large/train/YESS-traj-state0.pdb b/4AA-large/train/YESS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6200918728ca8a18cd252c945ce57be58e073a47 --- /dev/null +++ b/4AA-large/train/YESS-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.641 1.443 -0.986 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.496 1.303 0.838 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 34 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 35 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 36 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 37 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 47 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 48 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 58 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 59 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT SER A 4 15.666 9.048 0.047 1.00 0.00 O +TER 62 SER A 4 +END diff --git a/4AA-large/train/YFCV-traj-arrays.npz b/4AA-large/train/YFCV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..799c5126a786e0b3e48d3616cbb3a87abadfd033 --- /dev/null +++ b/4AA-large/train/YFCV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:438ee46d363f35cbb73a84269af98565428049e4eac3edd377b34e8e57505689 +size 119056404 diff --git a/4AA-large/train/YFCV-traj-state0.pdb b/4AA-large/train/YFCV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e939787c0b32b8fb4b9fa9d0fdbc70a64abd7ed --- /dev/null +++ b/4AA-large/train/YFCV-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.496 1.306 0.838 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.637 1.447 -0.984 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 32 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 33 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 34 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 35 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 36 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 37 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 38 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 39 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 40 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 41 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 42 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 52 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 53 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 62 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 63 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 64 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 65 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 66 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 67 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 68 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 69 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT VAL A 4 15.667 9.052 0.056 1.00 0.00 O +TER 72 VAL A 4 +END diff --git a/4AA-large/train/YFFQ-traj-arrays.npz b/4AA-large/train/YFFQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..04d095ae39ec268b320886fa921ffbe7e89b43b4 --- /dev/null +++ b/4AA-large/train/YFFQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d94cc9f3e341fce79e2856505a935d8e3b087efe5b58f9ebaf35e5cbb959bd95 +size 135689191 diff --git a/4AA-large/train/YFFQ-traj-state0.pdb b/4AA-large/train/YFFQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f2b90e2f1009f30f227f89cbe8a24b2635c2c9f7 --- /dev/null +++ b/4AA-large/train/YFFQ-traj-state0.pdb @@ -0,0 +1,84 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.498 1.303 0.839 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.636 1.437 -0.982 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 32 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 33 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 34 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 35 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 36 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 37 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 38 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 39 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 40 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 41 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 42 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 52 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 53 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 54 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 55 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 56 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 57 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 58 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 59 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 60 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 61 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 62 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 69 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 70 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 71 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 72 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 73 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 74 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 75 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 76 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 77 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 78 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 79 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 80 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 81 OXT GLN A 4 15.667 9.055 0.028 1.00 0.00 O +TER 82 GLN A 4 +END diff --git a/4AA-large/train/YGAC-traj-arrays.npz b/4AA-large/train/YGAC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2a87f059150c26c0b8cf12e64ee482798b64b072 --- /dev/null +++ b/4AA-large/train/YGAC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f4cb7614124d56d5d5e47310a0b0fc142b285b437a2d4950920632318108fbcf +size 87390061 diff --git a/4AA-large/train/YGAC-traj-state0.pdb b/4AA-large/train/YGAC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d9d692af031d613d08ea2ec74f60be21fc3d83e6 --- /dev/null +++ b/4AA-large/train/YGAC-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.643 1.442 -0.988 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.496 1.306 0.839 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 29 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 30 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 31 N ALA A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 32 H ALA A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 33 CA ALA A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 34 HA ALA A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 35 CB ALA A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 36 HB1 ALA A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 37 HB2 ALA A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 38 HB3 ALA A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 39 C ALA A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 40 O ALA A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 41 N CYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 42 H CYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 43 CA CYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 44 HA CYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 45 CB CYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 46 HB2 CYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 47 HB3 CYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 48 SG CYS A 4 16.145 6.993 -1.366 1.00 0.00 S +ATOM 49 HG CYS A 4 16.179 6.328 -2.518 1.00 0.00 H +ATOM 50 C CYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 51 O CYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 52 OXT CYS A 4 15.601 9.140 0.048 1.00 0.00 O +TER 53 CYS A 4 +END diff --git a/4AA-large/train/YGAL-traj-arrays.npz b/4AA-large/train/YGAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8feffca557bc93380d0cc0cbb6d3c15288bcc13a --- /dev/null +++ b/4AA-large/train/YGAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1164f7cf19051f6b55149a8e2332907d8f95240f9d027dce45b543be88f2034c +size 100699131 diff --git a/4AA-large/train/YGAL-traj-state0.pdb b/4AA-large/train/YGAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f1ba63737c0ceaf2b880cfd7c3e06ae64b27acff --- /dev/null +++ b/4AA-large/train/YGAL-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.645 1.441 -0.989 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.494 1.304 0.836 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 29 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 30 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 31 N ALA A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 32 H ALA A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 33 CA ALA A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 34 HA ALA A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 35 CB ALA A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 36 HB1 ALA A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 37 HB2 ALA A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 38 HB3 ALA A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 39 C ALA A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 40 O ALA A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 41 N LEU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 42 H LEU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 43 CA LEU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 44 HA LEU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 45 CB LEU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 48 CG LEU A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 49 HG LEU A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 4 16.362 6.382 0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 4 16.026 5.345 0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 4 17.451 6.411 0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 4 15.963 6.886 0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 4 17.512 6.412 -2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 58 C LEU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 59 O LEU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 60 OXT LEU A 4 15.601 9.157 0.057 1.00 0.00 O +TER 61 LEU A 4 +END diff --git a/4AA-large/train/YGEL-traj-arrays.npz b/4AA-large/train/YGEL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cc0930a007bb274061b3916956f6c5d94894cc17 --- /dev/null +++ b/4AA-large/train/YGEL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9fbd1e0566277cce1c269614cb7db8f24991333bf2ed9e20e956cddc356c955b +size 108963967 diff --git a/4AA-large/train/YGEL-traj-state0.pdb b/4AA-large/train/YGEL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..60c6c5dbc657391699f4ff4c0e4e56b96d83d02a --- /dev/null +++ b/4AA-large/train/YGEL-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.493 1.304 0.836 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.643 1.442 -0.987 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 29 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 30 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 31 N GLU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 32 H GLU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 33 CA GLU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 34 HA GLU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 35 CB GLU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 36 HB2 GLU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 37 HB3 GLU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 38 CG GLU A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 39 HG2 GLU A 3 11.479 8.736 1.186 1.00 0.00 H +ATOM 40 HG3 GLU A 3 10.090 9.404 0.296 1.00 0.00 H +ATOM 41 CD GLU A 3 9.994 9.673 2.429 1.00 0.00 C +ATOM 42 OE1 GLU A 3 10.716 9.556 3.454 1.00 0.00 O +ATOM 43 OE2 GLU A 3 8.967 10.397 2.334 1.00 0.00 O +ATOM 44 C GLU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 45 O GLU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 46 N LEU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 47 H LEU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 48 CA LEU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 49 HA LEU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 50 CB LEU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 51 HB2 LEU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 52 HB3 LEU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 53 CG LEU A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 54 HG LEU A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 55 CD1 LEU A 4 16.362 6.382 0.063 1.00 0.00 C +ATOM 56 HD11 LEU A 4 16.026 5.345 0.055 1.00 0.00 H +ATOM 57 HD12 LEU A 4 17.451 6.411 0.090 1.00 0.00 H +ATOM 58 HD13 LEU A 4 15.963 6.886 0.944 1.00 0.00 H +ATOM 59 CD2 LEU A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 60 HD21 LEU A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 61 HD22 LEU A 4 17.512 6.412 -2.400 1.00 0.00 H +ATOM 62 HD23 LEU A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 63 C LEU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 64 O LEU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 65 OXT LEU A 4 15.602 9.160 0.043 1.00 0.00 O +TER 66 LEU A 4 +END diff --git a/4AA-large/train/YGGT-traj-arrays.npz b/4AA-large/train/YGGT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d31f863a0e0ca055d8e6be9221828c710dd3303c --- /dev/null +++ b/4AA-large/train/YGGT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f977a158fb33261fb74fcaedcb25fa144a32bf46b029f21d791c520753e893f9 +size 87396984 diff --git a/4AA-large/train/YGGT-traj-state0.pdb b/4AA-large/train/YGGT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ed0f725e064bd6a0e701469a7b6c825c123e07ff --- /dev/null +++ b/4AA-large/train/YGGT-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.501 1.297 0.841 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.642 1.439 -0.987 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 29 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 30 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 31 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 32 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 33 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 34 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 35 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 36 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 37 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 38 N THR A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 39 H THR A 4 11.871 8.599 0.000 1.00 0.00 H +ATOM 40 CA THR A 4 13.796 7.708 0.000 1.00 0.00 C +ATOM 41 HA THR A 4 14.160 7.194 0.890 1.00 0.00 H +ATOM 42 CB THR A 4 14.345 6.996 -1.232 1.00 0.00 C +ATOM 43 HB THR A 4 15.435 7.012 -1.206 1.00 0.00 H +ATOM 44 CG2 THR A 4 13.857 5.552 -1.244 1.00 0.00 C +ATOM 45 HG21 THR A 4 12.768 5.536 -1.271 1.00 0.00 H +ATOM 46 HG22 THR A 4 14.249 5.043 -2.125 1.00 0.00 H +ATOM 47 HG23 THR A 4 14.206 5.042 -0.346 1.00 0.00 H +ATOM 48 OG1 THR A 4 13.888 7.664 -2.411 1.00 0.00 O +ATOM 49 HG1 THR A 4 14.233 7.216 -3.187 1.00 0.00 H +ATOM 50 C THR A 4 14.344 9.128 0.000 1.00 0.00 C +ATOM 51 O THR A 4 13.581 10.091 0.000 1.00 0.00 O +ATOM 52 OXT THR A 4 15.632 9.069 0.038 1.00 0.00 O +TER 53 THR A 4 +END diff --git a/4AA-large/train/YGST-traj-arrays.npz b/4AA-large/train/YGST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b101e0499273355e8a61af0e09c7cd3d5b50b2fd --- /dev/null +++ b/4AA-large/train/YGST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed18e44bf238b2fa4696ac731df60ec4f00789d907b8aada83cecf7d9068351b +size 94042609 diff --git a/4AA-large/train/YGST-traj-state0.pdb b/4AA-large/train/YGST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e7d15b7b9af6f08f22de94e38c3102c61c41f787 --- /dev/null +++ b/4AA-large/train/YGST-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.491 1.308 0.834 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.646 1.436 -0.989 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 29 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 30 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 31 N SER A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 32 H SER A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 33 CA SER A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 34 HA SER A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 35 CB SER A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 36 HB2 SER A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 37 HB3 SER A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 38 OG SER A 3 10.361 8.797 1.197 1.00 0.00 O +ATOM 39 HG SER A 3 10.108 9.303 1.973 1.00 0.00 H +ATOM 40 C SER A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 41 O SER A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 42 N THR A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 43 H THR A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 44 CA THR A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 45 HA THR A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 46 CB THR A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 47 HB THR A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 48 CG2 THR A 4 13.871 5.597 -1.244 1.00 0.00 C +ATOM 49 HG21 THR A 4 12.782 5.568 -1.271 1.00 0.00 H +ATOM 50 HG22 THR A 4 14.270 5.093 -2.125 1.00 0.00 H +ATOM 51 HG23 THR A 4 14.226 5.092 -0.346 1.00 0.00 H +ATOM 52 OG1 THR A 4 13.876 7.710 -2.411 1.00 0.00 O +ATOM 53 HG1 THR A 4 14.227 7.266 -3.187 1.00 0.00 H +ATOM 54 C THR A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 55 O THR A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 56 OXT THR A 4 15.603 9.138 0.033 1.00 0.00 O +TER 57 THR A 4 +END diff --git a/4AA-large/train/YGTK-traj-arrays.npz b/4AA-large/train/YGTK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ced4cf39de7688a74d3ed44c3c9bf7fdcfcb7207 --- /dev/null +++ b/4AA-large/train/YGTK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b65c50e9c0e0c91acae06e54a0cccdd731c0c434f7e61047bd9c4b13fef4f19 +size 112360621 diff --git a/4AA-large/train/YGTK-traj-state0.pdb b/4AA-large/train/YGTK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b9439ad4e4bbcb6dbe718f4ad781ee697e4fd7d3 --- /dev/null +++ b/4AA-large/train/YGTK-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.644 1.440 -0.988 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.493 1.305 0.835 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 29 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 30 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 31 N THR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 32 H THR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 33 CA THR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 34 HA THR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 35 CB THR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 36 HB THR A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 37 CG2 THR A 3 8.210 7.705 1.244 1.00 0.00 C +ATOM 38 HG21 THR A 3 7.723 6.730 1.271 1.00 0.00 H +ATOM 39 HG22 THR A 3 7.921 8.279 2.125 1.00 0.00 H +ATOM 40 HG23 THR A 3 7.902 8.240 0.346 1.00 0.00 H +ATOM 41 OG1 THR A 3 10.126 6.817 2.411 1.00 0.00 O +ATOM 42 HG1 THR A 3 9.873 7.322 3.187 1.00 0.00 H +ATOM 43 C THR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 44 O THR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 45 N LYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 46 H LYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 47 CA LYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 48 HA LYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 49 CB LYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 50 HB2 LYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 51 HB3 LYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 52 CG LYS A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 53 HG2 LYS A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 54 HG3 LYS A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 55 CD LYS A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 56 HD2 LYS A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 57 HD3 LYS A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 58 CE LYS A 4 17.947 6.424 -2.389 1.00 0.00 C +ATOM 59 HE2 LYS A 4 18.283 7.461 -2.380 1.00 0.00 H +ATOM 60 HE3 LYS A 4 18.302 5.920 -1.491 1.00 0.00 H +ATOM 61 NZ LYS A 4 18.484 5.745 -3.577 1.00 0.00 N +ATOM 62 HZ1 LYS A 4 18.156 6.212 -4.410 1.00 0.00 H +ATOM 63 HZ2 LYS A 4 19.494 5.771 -3.552 1.00 0.00 H +ATOM 64 HZ3 LYS A 4 18.173 4.784 -3.585 1.00 0.00 H +ATOM 65 C LYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 66 O LYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 67 OXT LYS A 4 15.601 9.147 0.062 1.00 0.00 O +TER 68 LYS A 4 +END diff --git a/4AA-large/train/YGTP-traj-arrays.npz b/4AA-large/train/YGTP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1751668564b39d06a4027542274b9b1c39222b7a --- /dev/null +++ b/4AA-large/train/YGTP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bbfa1160cfb6192523e8e9d4b0f07a5f33c3254cf0191cd04b18340f3c89e3b9 +size 98999234 diff --git a/4AA-large/train/YGTP-traj-state0.pdb b/4AA-large/train/YGTP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ee123a2093a0d9eaa94e37ec5b2eae9e0704d6c3 --- /dev/null +++ b/4AA-large/train/YGTP-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.501 1.305 0.843 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.640 1.444 -0.985 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 29 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 30 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 31 N THR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 32 H THR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 33 CA THR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 34 HA THR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 35 CB THR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 36 HB THR A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 37 CG2 THR A 3 8.210 7.705 1.244 1.00 0.00 C +ATOM 38 HG21 THR A 3 7.723 6.730 1.271 1.00 0.00 H +ATOM 39 HG22 THR A 3 7.921 8.279 2.125 1.00 0.00 H +ATOM 40 HG23 THR A 3 7.902 8.240 0.346 1.00 0.00 H +ATOM 41 OG1 THR A 3 10.126 6.817 2.411 1.00 0.00 O +ATOM 42 HG1 THR A 3 9.873 7.322 3.187 1.00 0.00 H +ATOM 43 C THR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 44 O THR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 45 N PRO A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 46 CD PRO A 4 11.675 9.035 0.000 1.00 0.00 C +ATOM 47 HD2 PRO A 4 11.365 9.286 1.014 1.00 0.00 H +ATOM 48 HD3 PRO A 4 10.800 8.999 -0.649 1.00 0.00 H +ATOM 49 CG PRO A 4 12.736 9.958 -0.522 1.00 0.00 C +ATOM 50 HG2 PRO A 4 12.681 10.904 0.016 1.00 0.00 H +ATOM 51 HG3 PRO A 4 12.584 10.136 -1.586 1.00 0.00 H +ATOM 52 CB PRO A 4 14.053 9.260 -0.276 1.00 0.00 C +ATOM 53 HB2 PRO A 4 14.543 9.713 0.586 1.00 0.00 H +ATOM 54 HB3 PRO A 4 14.688 9.370 -1.155 1.00 0.00 H +ATOM 55 CA PRO A 4 13.786 7.753 0.000 1.00 0.00 C +ATOM 56 HA PRO A 4 14.190 7.262 -0.886 1.00 0.00 H +ATOM 57 C PRO A 4 14.340 7.082 1.248 1.00 0.00 C +ATOM 58 O PRO A 4 13.584 6.558 2.064 1.00 0.00 O +ATOM 59 OXT PRO A 4 15.624 7.179 1.227 1.00 0.00 O +TER 60 PRO A 4 +END diff --git a/4AA-large/train/YHAV-traj-arrays.npz b/4AA-large/train/YHAV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..00edfba091e2740ed0339480834585b2d2ad5018 --- /dev/null +++ b/4AA-large/train/YHAV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d13b1062685262a8fdfdee64ccf698e0b6a2d78b86b2e89c7d119d9ad0834333 +size 112432677 diff --git a/4AA-large/train/YHAV-traj-state0.pdb b/4AA-large/train/YHAV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..75c066246fd89a86057afa3a847bf289f3d7ade2 --- /dev/null +++ b/4AA-large/train/YHAV-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.498 1.300 0.839 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.638 1.440 -0.984 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 32 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 33 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 34 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 35 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 36 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 37 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 38 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 39 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 58 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 59 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 60 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 61 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 64 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT VAL A 4 15.666 9.049 0.063 1.00 0.00 O +TER 68 VAL A 4 +END diff --git a/4AA-large/train/YHNK-traj-arrays.npz b/4AA-large/train/YHNK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..240763956a3229a0a82e6044e788f8e2f3c8ae06 --- /dev/null +++ b/4AA-large/train/YHNK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0db6b7506b692b093011b4f69c5cf83ea38f60d2ec4fde7e3c6a134e3e0fb803 +size 129057812 diff --git a/4AA-large/train/YHNK-traj-state0.pdb b/4AA-large/train/YHNK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d7be0a25b5a2c50c688b516d5d9803b0ba6b72f5 --- /dev/null +++ b/4AA-large/train/YHNK-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.490 1.310 0.834 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.642 1.440 -0.987 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 32 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 33 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 34 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 35 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 36 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 37 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 38 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 39 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 49 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 50 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 51 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 52 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 53 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 68 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 69 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 70 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 71 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 72 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 73 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 74 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 75 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT LYS A 4 15.666 9.056 0.050 1.00 0.00 O +TER 78 LYS A 4 +END diff --git a/4AA-large/train/YHSH-traj-arrays.npz b/4AA-large/train/YHSH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..46fee8d0732e4874e3c857469e51f0287540df6a --- /dev/null +++ b/4AA-large/train/YHSH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c7910df0bfed9e99dd8cb78b86fde75acd3a420247e24f6bfd79e721828745bf +size 115743398 diff --git a/4AA-large/train/YHSH-traj-state0.pdb b/4AA-large/train/YHSH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e036e5643a5ca20423079df6254cce76359b3115 --- /dev/null +++ b/4AA-large/train/YHSH-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.643 1.441 -0.987 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.497 1.307 0.840 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 32 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 33 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 34 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 35 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 36 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 37 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 38 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 39 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 49 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 50 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 60 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 61 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 62 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 63 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 64 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 65 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 66 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 67 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT HIS A 4 15.662 9.061 0.080 1.00 0.00 O +TER 70 HIS A 4 +END diff --git a/4AA-large/train/YIFC-traj-arrays.npz b/4AA-large/train/YIFC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f850c113bfa8aab923e55cb9f3ed10271bb814b0 --- /dev/null +++ b/4AA-large/train/YIFC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6f57581e1b42264d72b8ab61c6652c542ce31f7e5b81a490f7d384dfa6350fad +size 123990931 diff --git a/4AA-large/train/YIFC-traj-state0.pdb b/4AA-large/train/YIFC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6766c2aa44a367657dd3c2bafea2b3e6b22f68b1 --- /dev/null +++ b/4AA-large/train/YIFC-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.632 1.435 -0.979 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.500 1.313 0.844 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 29 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 30 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 31 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 32 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 33 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 34 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 35 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 36 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 37 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 38 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 39 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 40 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 41 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 51 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 52 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 53 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 54 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 55 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 56 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 57 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 58 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 59 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 60 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 61 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 71 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 72 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT CYS A 4 15.666 9.046 0.010 1.00 0.00 O +TER 75 CYS A 4 +END diff --git a/4AA-large/train/YIGA-traj-arrays.npz b/4AA-large/train/YIGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1efe920e190133a23b9a70dd290b0d8088c16f94 --- /dev/null +++ b/4AA-large/train/YIGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:746efd76fd64a5672c110a8afeb4c29403df5276fe2a1b1a5c19bdaea99023c1 +size 100752459 diff --git a/4AA-large/train/YIGA-traj-state0.pdb b/4AA-large/train/YIGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..131ab1efb3a2ad6375df762af866d5c72fc6afe6 --- /dev/null +++ b/4AA-large/train/YIGA-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.507 1.299 0.847 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.632 1.430 -0.978 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 29 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 30 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 31 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 32 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 33 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 34 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 35 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 36 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 37 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 38 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 39 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 40 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 41 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 48 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 49 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 50 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 51 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 52 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 53 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 54 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 55 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 56 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 57 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 58 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 59 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 60 OXT ALA A 4 15.694 8.963 0.022 1.00 0.00 O +TER 61 ALA A 4 +END diff --git a/4AA-large/train/YILV-traj-arrays.npz b/4AA-large/train/YILV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4ac95d924e7f6690a396d2369bb80e53bc0cdc16 --- /dev/null +++ b/4AA-large/train/YILV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:06306292d0c5308e8e08e31f7e3543a215986d741ebde5a7d1e705d12d8c8189 +size 130670703 diff --git a/4AA-large/train/YILV-traj-state0.pdb b/4AA-large/train/YILV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..80a83d26c5edfd09e29d63dcdba4a7f1400c050a --- /dev/null +++ b/4AA-large/train/YILV-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.499 1.300 0.840 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.636 1.443 -0.983 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 29 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 30 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 31 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 32 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 33 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 34 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 35 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 36 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 37 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 38 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 39 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 40 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 41 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 51 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 53 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 54 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 55 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 56 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 57 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 58 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 59 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 60 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 69 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 70 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 71 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 72 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 73 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 74 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 75 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 76 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT VAL A 4 15.666 9.054 0.054 1.00 0.00 O +TER 79 VAL A 4 +END diff --git a/4AA-large/train/YIPS-traj-arrays.npz b/4AA-large/train/YIPS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2ae6dcbe2b37f2f236b5ddf8a7f1f786b9cb843d --- /dev/null +++ b/4AA-large/train/YIPS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bf5479f45b5bad3f57d08889f6627e01614ee181731b1e60ddbfafa563cacb42 +size 114123419 diff --git a/4AA-large/train/YIPS-traj-state0.pdb b/4AA-large/train/YIPS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dde00e1870f5ad002c83ca00df99a2c60ece60b3 --- /dev/null +++ b/4AA-large/train/YIPS-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.487 1.307 0.830 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.641 1.441 -0.987 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 29 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 30 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 31 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 32 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 33 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 34 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 35 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 36 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 37 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 38 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 39 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 40 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 41 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 45 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 46 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 47 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 48 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 49 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 50 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 51 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 52 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 53 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 54 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 55 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 56 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 57 N SER A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 58 H SER A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 59 CA SER A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 60 HA SER A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 61 CB SER A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 62 HB2 SER A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 63 HB3 SER A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 64 OG SER A 4 8.428 10.720 -3.762 1.00 0.00 O +ATOM 65 HG SER A 4 7.498 10.953 -3.813 1.00 0.00 H +ATOM 66 C SER A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 67 O SER A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 68 OXT SER A 4 10.699 11.503 -3.522 1.00 0.00 O +TER 69 SER A 4 +END diff --git a/4AA-large/train/YKCI-traj-arrays.npz b/4AA-large/train/YKCI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bac23be2ec74459a07e2664837d21590dfb3d718 --- /dev/null +++ b/4AA-large/train/YKCI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:55b54f88aa92d2b54f9fd12be409797ecd5e26b90c03885b08394aa3dd4d178a +size 127410077 diff --git a/4AA-large/train/YKCI-traj-state0.pdb b/4AA-large/train/YKCI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4846bda12e6516d0a454bfa7df78e379c3040c6c --- /dev/null +++ b/4AA-large/train/YKCI-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.491 1.304 0.833 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.639 1.441 -0.984 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 35 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 38 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 39 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 40 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 41 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 42 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 43 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 44 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 54 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 55 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 62 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 63 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 64 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 65 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 66 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 67 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 68 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 69 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 70 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 71 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 72 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 73 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 74 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT ILE A 4 15.666 9.052 0.063 1.00 0.00 O +TER 77 ILE A 4 +END diff --git a/4AA-large/train/YKCK-traj-arrays.npz b/4AA-large/train/YKCK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6cab6f6b6d88f7c5e104d80fbc014436b27ccc06 --- /dev/null +++ b/4AA-large/train/YKCK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4757be743e8b88b3484f1feee4fc0529ee26487b4607127b7a8d580a12d7bcfa +size 132416835 diff --git a/4AA-large/train/YKCK-traj-state0.pdb b/4AA-large/train/YKCK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b86b871ca512b042b461a89cb459e31329e60dcb --- /dev/null +++ b/4AA-large/train/YKCK-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.499 1.304 0.842 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.635 1.433 -0.980 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 35 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 38 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 39 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 40 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 41 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 42 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 43 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 44 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 54 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 55 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 65 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 66 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 67 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 68 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 70 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 71 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 72 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 73 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 74 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 75 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 76 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 77 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT LYS A 4 15.665 9.051 0.057 1.00 0.00 O +TER 80 LYS A 4 +END diff --git a/4AA-large/train/YKGG-traj-arrays.npz b/4AA-large/train/YKGG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..909fce915216ab563725f9d449df91c3c8c416d2 --- /dev/null +++ b/4AA-large/train/YKGG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:28e92edd1c6ebd6cfba283c98cbc4ba26442fc5c9d0c9e2c8e930b361e86441d +size 100789359 diff --git a/4AA-large/train/YKGG-traj-state0.pdb b/4AA-large/train/YKGG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ce3e02259d2f12f147a6f407d1a18e0304c0a2f6 --- /dev/null +++ b/4AA-large/train/YKGG-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.495 1.306 0.837 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.636 1.446 -0.983 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 35 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 38 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 39 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 40 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 41 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 42 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 43 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 44 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 51 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 52 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 53 N GLY A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 54 H GLY A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 55 CA GLY A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 56 HA2 GLY A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 57 HA3 GLY A 4 14.200 7.114 -0.890 1.00 0.00 H +ATOM 58 C GLY A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 59 O GLY A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 60 OXT GLY A 4 15.675 8.972 0.000 1.00 0.00 O +TER 61 GLY A 4 +END diff --git a/4AA-large/train/YKLA-traj-arrays.npz b/4AA-large/train/YKLA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..64f988d8cdc2d69de58b1045813242e50c5ff2f8 --- /dev/null +++ b/4AA-large/train/YKLA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2936dcda21bcf4cd3d868cc9816efe6cdd69b72af20ff3044186ef4357ec73aa +size 125726125 diff --git a/4AA-large/train/YKLA-traj-state0.pdb b/4AA-large/train/YKLA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..96fc439e794a08aa499baef222cf2b85638e4570 --- /dev/null +++ b/4AA-large/train/YKLA-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.624 1.441 -0.974 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.499 1.312 0.843 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 35 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 38 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 39 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 40 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 41 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 42 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 43 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 44 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 54 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 55 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 56 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 57 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 58 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 59 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 60 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 61 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 62 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 63 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 64 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 65 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 66 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 67 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 68 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 69 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 70 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 71 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 72 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 73 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT ALA A 4 15.665 9.037 0.012 1.00 0.00 O +TER 76 ALA A 4 +END diff --git a/4AA-large/train/YLDE-traj-arrays.npz b/4AA-large/train/YLDE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..172e4f572261945d5f2d8dfb290d0896817e8f64 --- /dev/null +++ b/4AA-large/train/YLDE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3b71cecee0605254fee92b5715997cee341ab03573354819603cbd8d2abe2796 +size 117355069 diff --git a/4AA-large/train/YLDE-traj-state0.pdb b/4AA-large/train/YLDE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bc3b5182ae4aa1eb76b0571f5c389e2f289aced8 --- /dev/null +++ b/4AA-large/train/YLDE-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.496 1.303 0.838 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.640 1.445 -0.986 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 34 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 35 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 36 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 37 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 39 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 40 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 41 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 51 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 52 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 53 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 65 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 66 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 67 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 68 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT GLU A 4 15.666 9.056 0.049 1.00 0.00 O +TER 71 GLU A 4 +END diff --git a/4AA-large/train/YLFV-traj-arrays.npz b/4AA-large/train/YLFV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..44ef7b486a7e3f32bae31d1be44a18a1767abf4a --- /dev/null +++ b/4AA-large/train/YLFV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:62317246f5d4e12299bd8c3e2ac0b21657415258c5a05bf8e38ac0c2b51513ff +size 132292094 diff --git a/4AA-large/train/YLFV-traj-state0.pdb b/4AA-large/train/YLFV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..56376d798ef82ffdb6daaa69db9f5697f405eece --- /dev/null +++ b/4AA-large/train/YLFV-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.490 1.304 0.832 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.638 1.443 -0.985 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 34 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 35 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 36 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 37 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 39 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 40 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 41 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 51 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 52 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 53 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 54 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 55 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 56 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 57 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 58 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 59 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 60 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 61 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 70 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 71 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 72 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 73 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 74 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 75 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 76 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 77 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT VAL A 4 15.668 9.053 0.025 1.00 0.00 O +TER 80 VAL A 4 +END diff --git a/4AA-large/train/YLMA-traj-arrays.npz b/4AA-large/train/YLMA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dda454d28be49191a7f6a907d49f175d00253ec6 --- /dev/null +++ b/4AA-large/train/YLMA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8c81d506180daa99a8f0b9daac5cee977e3431677e6ff46b07e0aaccccd26b93 +size 117328073 diff --git a/4AA-large/train/YLMA-traj-state0.pdb b/4AA-large/train/YLMA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..652e2432fd54665667d7062b06129f1945c40e97 --- /dev/null +++ b/4AA-large/train/YLMA-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.640 1.438 -0.985 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.496 1.305 0.838 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 34 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 35 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 36 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 37 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 39 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 40 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 41 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 51 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 53 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 54 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 55 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 56 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 57 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 58 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 67 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ALA A 4 15.666 9.033 0.002 1.00 0.00 O +TER 71 ALA A 4 +END diff --git a/4AA-large/train/YLSE-traj-arrays.npz b/4AA-large/train/YLSE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b4d1d1414b65b7a0e43ed82db754d13f04c399fe --- /dev/null +++ b/4AA-large/train/YLSE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1f82e44eec7ec36a81a2789362624b0d9dbd85cdfdeb208d566956105646001c +size 115726798 diff --git a/4AA-large/train/YLSE-traj-state0.pdb b/4AA-large/train/YLSE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aae446655a495a6d70197711af256cd9c96af33f --- /dev/null +++ b/4AA-large/train/YLSE-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.628 1.439 -0.977 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.506 1.306 0.849 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 34 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 35 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 36 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 37 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 39 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 40 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 41 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 51 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 52 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 64 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 65 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 66 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 67 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT GLU A 4 15.666 9.052 0.062 1.00 0.00 O +TER 70 GLU A 4 +END diff --git a/4AA-large/train/YMVN-traj-arrays.npz b/4AA-large/train/YMVN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d92c8b6021387bab7b27323fd694f834c52b0f2d --- /dev/null +++ b/4AA-large/train/YMVN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:64483d36954dce00091be25f83e60efb6bdf54ceade77cbbdf5d8fcc63150d1d +size 119081554 diff --git a/4AA-large/train/YMVN-traj-state0.pdb b/4AA-large/train/YMVN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6af93a77bd5f88a6d1b8f33b9474971c13b6a2b0 --- /dev/null +++ b/4AA-large/train/YMVN-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.495 1.303 0.836 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.639 1.441 -0.985 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 35 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 36 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 37 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 38 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 39 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 48 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 49 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 50 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 51 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 52 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 53 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 54 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 55 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 65 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 66 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 67 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 68 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 69 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT ASN A 4 15.664 9.065 0.064 1.00 0.00 O +TER 72 ASN A 4 +END diff --git a/4AA-large/train/YNCR-traj-arrays.npz b/4AA-large/train/YNCR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..46f69263d0d9c15341bfc4017b05966c5a779a97 --- /dev/null +++ b/4AA-large/train/YNCR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9b0bc46478731d32c6c66a8c9ae164228ad93bd1c48fb573238a4a4e291c5647 +size 122403987 diff --git a/4AA-large/train/YNCR-traj-state0.pdb b/4AA-large/train/YNCR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..569fa43cb678c0a185c8612d281afab74a9a310d --- /dev/null +++ b/4AA-large/train/YNCR-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.501 1.304 0.843 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.640 1.436 -0.985 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 32 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 33 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 34 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 35 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 36 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 46 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 47 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 62 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 63 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 64 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 65 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 66 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 67 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 68 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 69 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 70 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 71 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT ARG A 4 15.665 9.051 0.057 1.00 0.00 O +TER 74 ARG A 4 +END diff --git a/4AA-large/train/YNER-traj-arrays.npz b/4AA-large/train/YNER-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b033f1d7e07d37cddf1ad76de842f81a6eabe92a --- /dev/null +++ b/4AA-large/train/YNER-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b4e1b76976ce4bbc5e80eaf35cfd81af9077a932386731f4bb9bf7c4ef89c2b6 +size 129035058 diff --git a/4AA-large/train/YNER-traj-state0.pdb b/4AA-large/train/YNER-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0534a34779d798aa4c4694db3f00a0817dd9052d --- /dev/null +++ b/4AA-large/train/YNER-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.504 1.299 0.845 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.634 1.438 -0.981 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 32 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 33 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 34 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 35 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 36 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 46 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 47 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 48 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 49 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 50 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 51 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 67 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 68 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 69 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 70 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 71 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 72 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 73 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 74 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 75 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT ARG A 4 15.666 9.052 0.050 1.00 0.00 O +TER 78 ARG A 4 +END diff --git a/4AA-large/train/YNHC-traj-arrays.npz b/4AA-large/train/YNHC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4ed29919c05f36dc9e8278872a85b491deb09136 --- /dev/null +++ b/4AA-large/train/YNHC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad12b85a948790a456e9c1d1d3279ffb0ca3cd0f912d3624882343b8ceec8fb5 +size 110685526 diff --git a/4AA-large/train/YNHC-traj-state0.pdb b/4AA-large/train/YNHC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1835ff41b2ff9f3b1a7cca99a33b2a069191dbae --- /dev/null +++ b/4AA-large/train/YNHC-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.498 1.313 0.842 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.637 1.435 -0.983 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 32 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 33 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 34 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 35 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 36 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 46 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 47 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 48 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 49 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 50 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 51 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 52 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 53 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 63 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 64 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT CYS A 4 15.666 9.048 0.012 1.00 0.00 O +TER 67 CYS A 4 +END diff --git a/4AA-large/train/YPKA-traj-arrays.npz b/4AA-large/train/YPKA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..af2e8356fdb1e98ee71c8060aaae378958f370c6 --- /dev/null +++ b/4AA-large/train/YPKA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c453fbe5ca5acfa85f19875bd10f85e3f29fab3a8b51f740878d1f33f50acbc8 +size 117489212 diff --git a/4AA-large/train/YPKA-traj-state0.pdb b/4AA-large/train/YPKA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ee0acb84191b0943418d5593f834a8c599244218 --- /dev/null +++ b/4AA-large/train/YPKA-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.636 1.432 -0.982 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.491 1.305 0.834 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 26 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 27 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 28 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 29 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 30 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 31 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 32 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 33 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 34 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 35 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 36 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 37 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 38 N LYS A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 39 H LYS A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 40 CA LYS A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 41 HA LYS A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 42 CB LYS A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 43 HB2 LYS A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 44 HB3 LYS A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 45 CG LYS A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 46 HG2 LYS A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 47 HG3 LYS A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 48 CD LYS A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 49 HD2 LYS A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 50 HD3 LYS A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 51 CE LYS A 3 10.896 -1.640 5.134 1.00 0.00 C +ATOM 52 HE2 LYS A 3 11.974 -1.508 5.041 1.00 0.00 H +ATOM 53 HE3 LYS A 3 10.546 -1.142 6.039 1.00 0.00 H +ATOM 54 NZ LYS A 3 10.583 -3.074 5.212 1.00 0.00 N +ATOM 55 HZ1 LYS A 3 10.907 -3.535 4.375 1.00 0.00 H +ATOM 56 HZ2 LYS A 3 11.042 -3.475 6.017 1.00 0.00 H +ATOM 57 HZ3 LYS A 3 9.584 -3.196 5.299 1.00 0.00 H +ATOM 58 C LYS A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 59 O LYS A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 60 N ALA A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 61 H ALA A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 62 CA ALA A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 63 HA ALA A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 64 CB ALA A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 65 HB1 ALA A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 66 HB2 ALA A 4 15.392 3.700 3.543 1.00 0.00 H +ATOM 67 HB3 ALA A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 68 C ALA A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 69 O ALA A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 70 OXT ALA A 4 15.654 1.648 4.735 1.00 0.00 O +TER 71 ALA A 4 +END diff --git a/4AA-large/train/YPRY-traj-arrays.npz b/4AA-large/train/YPRY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1e84db7971335c4d8cdc8cfd7aef48b47a897329 --- /dev/null +++ b/4AA-large/train/YPRY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:070bf1c12b39c5717b60711ea4dfc0dd76d360828b72835cac7bd6eb65e3f77c +size 139091424 diff --git a/4AA-large/train/YPRY-traj-state0.pdb b/4AA-large/train/YPRY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..882c1c99b99607be9c415f3abf6814d6c6a4c6df --- /dev/null +++ b/4AA-large/train/YPRY-traj-state0.pdb @@ -0,0 +1,86 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.644 1.433 -0.987 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.487 1.310 0.831 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 26 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 27 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 28 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 29 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 30 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 31 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 32 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 33 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 34 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 35 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 36 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 37 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 38 N ARG A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 39 H ARG A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 40 CA ARG A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 41 HA ARG A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 42 CB ARG A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 43 HB2 ARG A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 44 HB3 ARG A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 45 CG ARG A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 46 HG2 ARG A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 47 HG3 ARG A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 48 CD ARG A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 49 HD2 ARG A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 50 HD3 ARG A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 51 NE ARG A 3 10.860 -1.657 5.089 1.00 0.00 N +ATOM 52 HE ARG A 3 11.428 -1.076 5.689 1.00 0.00 H +ATOM 53 CZ ARG A 3 10.737 -2.947 5.387 1.00 0.00 C +ATOM 54 NH1 ARG A 3 10.007 -3.775 4.645 1.00 0.00 N +ATOM 55 HH11 ARG A 3 9.526 -3.426 3.828 1.00 0.00 H +ATOM 56 HH12 ARG A 3 9.936 -4.750 4.902 1.00 0.00 H +ATOM 57 NH2 ARG A 3 11.372 -3.403 6.463 1.00 0.00 N +ATOM 58 HH21 ARG A 3 11.926 -2.772 7.024 1.00 0.00 H +ATOM 59 HH22 ARG A 3 11.297 -4.379 6.714 1.00 0.00 H +ATOM 60 C ARG A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 61 O ARG A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 62 N TYR A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 63 H TYR A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 64 CA TYR A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 65 HA TYR A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 66 CB TYR A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 67 HB2 TYR A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 68 HB3 TYR A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 69 CG TYR A 4 15.812 3.708 3.554 1.00 0.00 C +ATOM 70 CD1 TYR A 4 16.488 4.934 3.568 1.00 0.00 C +ATOM 71 HD1 TYR A 4 15.925 5.867 3.548 1.00 0.00 H +ATOM 72 CE1 TYR A 4 17.887 4.961 3.607 1.00 0.00 C +ATOM 73 HE1 TYR A 4 18.414 5.915 3.618 1.00 0.00 H +ATOM 74 CZ TYR A 4 18.610 3.762 3.632 1.00 0.00 C +ATOM 75 OH TYR A 4 19.969 3.788 3.670 1.00 0.00 O +ATOM 76 HH TYR A 4 20.327 4.679 3.676 1.00 0.00 H +ATOM 77 CE2 TYR A 4 17.934 2.536 3.619 1.00 0.00 C +ATOM 78 HE2 TYR A 4 18.497 1.603 3.638 1.00 0.00 H +ATOM 79 CD2 TYR A 4 16.535 2.509 3.580 1.00 0.00 C +ATOM 80 HD2 TYR A 4 16.008 1.555 3.569 1.00 0.00 H +ATOM 81 C TYR A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 82 O TYR A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 83 OXT TYR A 4 15.652 1.589 4.739 1.00 0.00 O +TER 84 TYR A 4 +END diff --git a/4AA-large/train/YPVI-traj-arrays.npz b/4AA-large/train/YPVI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..152f8841f6e8bea11c073505e647ffdbc0a928ed --- /dev/null +++ b/4AA-large/train/YPVI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e94d3a18f616a89d73fafeec0f0c39d8689ad30f09631cdc264e5f20bf2d5ca4 +size 122416118 diff --git a/4AA-large/train/YPVI-traj-state0.pdb b/4AA-large/train/YPVI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b6557276ec70e833e43269961a32038fa991e1b3 --- /dev/null +++ b/4AA-large/train/YPVI-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.489 1.305 0.832 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.644 1.431 -0.987 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 26 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 27 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 28 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 29 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 30 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 31 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 32 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 33 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 34 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 35 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 36 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 37 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 38 N VAL A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 39 H VAL A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 40 CA VAL A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 41 HA VAL A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 42 CB VAL A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 43 HB VAL A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 44 CG1 VAL A 3 10.323 0.364 1.357 1.00 0.00 C +ATOM 45 HG11 VAL A 3 11.401 0.495 1.264 1.00 0.00 H +ATOM 46 HG12 VAL A 3 10.091 -0.700 1.415 1.00 0.00 H +ATOM 47 HG13 VAL A 3 9.828 0.797 0.488 1.00 0.00 H +ATOM 48 CG2 VAL A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 49 HG21 VAL A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 50 HG22 VAL A 3 10.295 -0.609 3.896 1.00 0.00 H +ATOM 51 HG23 VAL A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 52 C VAL A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 53 O VAL A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 54 N ILE A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 55 H ILE A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 56 CA ILE A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 57 HA ILE A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 58 CB ILE A 4 14.261 3.692 3.511 1.00 0.00 C +ATOM 59 HB ILE A 4 13.899 4.184 2.609 1.00 0.00 H +ATOM 60 CG2 ILE A 4 13.685 4.391 4.738 1.00 0.00 C +ATOM 61 HG21 ILE A 4 14.047 3.899 5.641 1.00 0.00 H +ATOM 62 HG22 ILE A 4 13.998 5.435 4.742 1.00 0.00 H +ATOM 63 HG23 ILE A 4 12.596 4.339 4.708 1.00 0.00 H +ATOM 64 CG1 ILE A 4 15.784 3.765 3.553 1.00 0.00 C +ATOM 65 HG12 ILE A 4 16.147 3.273 4.456 1.00 0.00 H +ATOM 66 HG13 ILE A 4 16.196 3.265 2.677 1.00 0.00 H +ATOM 67 CD1 ILE A 4 16.223 5.225 3.559 1.00 0.00 C +ATOM 68 HD11 ILE A 4 15.811 5.725 4.436 1.00 0.00 H +ATOM 69 HD12 ILE A 4 17.311 5.278 3.590 1.00 0.00 H +ATOM 70 HD13 ILE A 4 15.861 5.717 2.657 1.00 0.00 H +ATOM 71 C ILE A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 72 O ILE A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 73 OXT ILE A 4 15.658 1.583 4.720 1.00 0.00 O +TER 74 ILE A 4 +END diff --git a/4AA-large/train/YQAN-traj-arrays.npz b/4AA-large/train/YQAN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b6b448351cf56b3b5a7313c6c12de592e3dd63ff --- /dev/null +++ b/4AA-large/train/YQAN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f177ca4beac07b1bb45002415c1148edfd8b93ed65c4b013e92b0185715eb0c5 +size 109106544 diff --git a/4AA-large/train/YQAN-traj-state0.pdb b/4AA-large/train/YQAN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2acd371f7a5d1f3bb4b8bca59d59edf30ee46a5c --- /dev/null +++ b/4AA-large/train/YQAN-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.500 1.301 0.841 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.636 1.441 -0.982 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 35 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 36 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 37 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 38 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 39 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 59 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 60 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 61 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 62 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 63 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ASN A 4 15.664 9.062 0.070 1.00 0.00 O +TER 66 ASN A 4 +END diff --git a/4AA-large/train/YRIG-traj-arrays.npz b/4AA-large/train/YRIG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5afc488976cad71f323b2797300efc27a6b419e8 --- /dev/null +++ b/4AA-large/train/YRIG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a1693b7a69b238a3d7742c3be0a7280821a0f75d2817f1abaef7ab825e200cbb +size 124116871 diff --git a/4AA-large/train/YRIG-traj-state0.pdb b/4AA-large/train/YRIG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb3ab4a1d0c9e660d4c59522fa3b955aa8eef820 --- /dev/null +++ b/4AA-large/train/YRIG-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.634 1.440 -0.982 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.495 1.306 0.838 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 35 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 38 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 39 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 40 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 41 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 42 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 43 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 44 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 45 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 46 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 47 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 48 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 49 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 50 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 51 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 52 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 53 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 54 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 55 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 56 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 57 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 58 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 59 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 60 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 61 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 62 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 63 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 64 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 65 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 66 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 67 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 68 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 69 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 70 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 71 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 72 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 73 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 74 OXT GLY A 4 15.647 9.043 -0.010 1.00 0.00 O +TER 75 GLY A 4 +END diff --git a/4AA-large/train/YSHP-traj-arrays.npz b/4AA-large/train/YSHP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9488ec1bd03617240048872f6cbfe85751024509 --- /dev/null +++ b/4AA-large/train/YSHP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:65c23e7bde824a46ad7962d37a14eadc5e16f7b61c8f0ee9f9a4687c2f28cb4d +size 110607775 diff --git a/4AA-large/train/YSHP-traj-state0.pdb b/4AA-large/train/YSHP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7916c8306aace22b28de58241df61554755ed675 --- /dev/null +++ b/4AA-large/train/YSHP-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.502 1.314 0.846 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.637 1.431 -0.982 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 32 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 33 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 43 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 44 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 45 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 46 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 47 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 48 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 49 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 50 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 54 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 55 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 56 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 57 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 58 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 59 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 60 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 61 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 62 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 63 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 64 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 65 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 66 OXT PRO A 4 15.666 7.078 1.225 1.00 0.00 O +TER 67 PRO A 4 +END diff --git a/4AA-large/train/YSKV-traj-arrays.npz b/4AA-large/train/YSKV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8bf6aeb97e2fcf6e085e7923b03d86814d80b599 --- /dev/null +++ b/4AA-large/train/YSKV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ce8d6e4f338a11b12e3504860fa0b27946a0919bef552db1c067a41adf34727a +size 122296095 diff --git a/4AA-large/train/YSKV-traj-state0.pdb b/4AA-large/train/YSKV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..82e1445a35ca6ab4e94c239d2cb7a76c81c4ba93 --- /dev/null +++ b/4AA-large/train/YSKV-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.495 1.300 0.835 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.646 1.448 -0.990 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 32 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 33 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 46 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 47 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 48 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 49 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 50 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 51 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 52 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 53 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 54 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 55 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 64 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 65 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 66 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 67 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 68 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 69 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 70 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 71 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT VAL A 4 15.667 9.051 0.042 1.00 0.00 O +TER 74 VAL A 4 +END diff --git a/4AA-large/train/YSLS-traj-arrays.npz b/4AA-large/train/YSLS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a8cb555ddf13915bef0cbf3e4b76d967635eb193 --- /dev/null +++ b/4AA-large/train/YSLS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:079f746607b82e546f5b02a51b571bacfd40c34d4d432eb1db53a9f2086a0df4 +size 109012283 diff --git a/4AA-large/train/YSLS-traj-state0.pdb b/4AA-large/train/YSLS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a86f12d07385bad9757d0d2b7607a530f216db8b --- /dev/null +++ b/4AA-large/train/YSLS-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.498 1.304 0.840 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.639 1.442 -0.985 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 32 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 33 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 45 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 46 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 47 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 48 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 49 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 50 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 51 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 52 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 62 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 63 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT SER A 4 15.666 9.052 0.042 1.00 0.00 O +TER 66 SER A 4 +END diff --git a/4AA-large/train/YSMD-traj-arrays.npz b/4AA-large/train/YSMD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d8fc5e9d668216b22f9f25845f46b79e124512d1 --- /dev/null +++ b/4AA-large/train/YSMD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6e63f6529780f7739c8aa79e2d0c3a8fcb9c6da726f4850f26361b3868101459 +size 107336595 diff --git a/4AA-large/train/YSMD-traj-state0.pdb b/4AA-large/train/YSMD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..76bbc4df029262567dbd48ae9efc407825434039 --- /dev/null +++ b/4AA-large/train/YSMD-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.641 1.445 -0.987 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.496 1.308 0.839 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 32 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 33 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 46 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 47 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 48 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 49 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 50 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 60 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 61 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 62 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ASP A 4 15.664 9.059 0.079 1.00 0.00 O +TER 65 ASP A 4 +END diff --git a/4AA-large/train/YSMV-traj-arrays.npz b/4AA-large/train/YSMV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3dd194b3ee3e3e1787f039dac413cc52a5e7566a --- /dev/null +++ b/4AA-large/train/YSMV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bd0d3dbee2198ff5f93db239e5005eba6d42ad365701888387cbdb90c9ddccdc +size 113987478 diff --git a/4AA-large/train/YSMV-traj-state0.pdb b/4AA-large/train/YSMV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..192f415a0a8c4b8b25c458f2fd070a6096bf52a8 --- /dev/null +++ b/4AA-large/train/YSMV-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.637 1.444 -0.983 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.497 1.308 0.840 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 32 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 33 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 46 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 47 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 48 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 49 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 50 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 59 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 60 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 61 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 62 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 65 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 66 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT VAL A 4 15.667 9.051 0.044 1.00 0.00 O +TER 69 VAL A 4 +END diff --git a/4AA-large/train/YSTK-traj-arrays.npz b/4AA-large/train/YSTK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..78a2c13431cfde8a0c74e6b0de5debcbadb50afb --- /dev/null +++ b/4AA-large/train/YSTK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:760622c607bd642b25dfa46dfb3613e0f3cf88d4e74cb328cf43e1d837e3ab36 +size 119054009 diff --git a/4AA-large/train/YSTK-traj-state0.pdb b/4AA-large/train/YSTK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7bd9acb618010d79bf90ad6937816caf54c2205d --- /dev/null +++ b/4AA-large/train/YSTK-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.641 1.441 -0.986 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.496 1.305 0.838 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 32 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 33 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 42 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 43 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 44 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 45 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 46 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 47 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 62 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 63 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 64 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 65 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 66 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 67 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 68 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 69 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT LYS A 4 15.665 9.049 0.062 1.00 0.00 O +TER 72 LYS A 4 +END diff --git a/4AA-large/train/YTAI-traj-arrays.npz b/4AA-large/train/YTAI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d36b6f8d50171c2a62e1ab815d3cbd6090d490db --- /dev/null +++ b/4AA-large/train/YTAI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:329de6d351ddaf031b1a814c6bdd50c72c7d4b4c959f9adb2f9a25a4fa4de2e8 +size 112412479 diff --git a/4AA-large/train/YTAI-traj-state0.pdb b/4AA-large/train/YTAI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d4f24ce20ab412d81bcca3d3168e7edbc6b61c8d --- /dev/null +++ b/4AA-large/train/YTAI-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.624 1.440 -0.974 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.500 1.307 0.844 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 30 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 31 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 32 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 33 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 34 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 35 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 36 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 45 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 53 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 54 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 55 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 56 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 57 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 58 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 59 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 60 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 61 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 62 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 63 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 64 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 65 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ILE A 4 15.666 9.050 0.070 1.00 0.00 O +TER 68 ILE A 4 +END diff --git a/4AA-large/train/YTGE-traj-arrays.npz b/4AA-large/train/YTGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e1096bb4e7d6159507363676321d6c6f3d4814a8 --- /dev/null +++ b/4AA-large/train/YTGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:54bef0de55547981671468b5621eb4bf83fc49396fc396c631437db9ac46844f +size 100752603 diff --git a/4AA-large/train/YTGE-traj-state0.pdb b/4AA-large/train/YTGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7f395266563c014cfb94b3641edf8bc247411c25 --- /dev/null +++ b/4AA-large/train/YTGE-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.634 1.437 -0.981 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.498 1.310 0.841 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 30 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 31 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 32 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 33 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 34 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 35 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 36 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 43 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 44 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 45 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 46 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 47 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 48 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 49 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 50 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 51 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 52 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 53 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 54 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 55 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 56 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 57 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 58 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 59 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 60 OXT GLU A 4 15.694 8.981 0.068 1.00 0.00 O +TER 61 GLU A 4 +END diff --git a/4AA-large/train/YTKR-traj-arrays.npz b/4AA-large/train/YTKR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..68acacb035ae5ca7de69aa2c90b94f99f025a712 --- /dev/null +++ b/4AA-large/train/YTKR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c2a6f1f97536bb8cfa2752002fa9620ac8c66f800aecfbdcd06ea54dcb3a54a5 +size 140668169 diff --git a/4AA-large/train/YTKR-traj-state0.pdb b/4AA-large/train/YTKR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2fdf19db5d3c5aa99f426e54f5f91650fe31989f --- /dev/null +++ b/4AA-large/train/YTKR-traj-state0.pdb @@ -0,0 +1,87 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.499 1.302 0.841 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.620 1.449 -0.972 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 30 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 31 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 32 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 33 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 34 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 35 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 36 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 49 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 52 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 53 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 54 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 55 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 56 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 57 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 58 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 68 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 69 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 70 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 71 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 72 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 73 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 74 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 75 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 76 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 77 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 78 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 79 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 80 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 81 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 82 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 83 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 84 OXT ARG A 4 15.666 9.052 0.043 1.00 0.00 O +TER 85 ARG A 4 +END diff --git a/4AA-large/train/YVAQ-traj-arrays.npz b/4AA-large/train/YVAQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cee05364d58716a1285e804fc1059618a5612d2f --- /dev/null +++ b/4AA-large/train/YVAQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f59cff1d3e4cb718b61b02ef7b0d5e2eb4ea4d4d1614ea1138b3ce701721ff0d +size 112392127 diff --git a/4AA-large/train/YVAQ-traj-state0.pdb b/4AA-large/train/YVAQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f57f72b7e5bc600df8ca7afbca41d95fe2b63613 --- /dev/null +++ b/4AA-large/train/YVAQ-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.500 1.303 0.842 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.630 1.439 -0.978 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 31 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 32 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 33 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 34 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 36 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 37 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 38 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 47 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 61 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 62 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 63 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 64 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 65 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT GLN A 4 15.665 9.050 0.066 1.00 0.00 O +TER 68 GLN A 4 +END diff --git a/4AA-large/train/YVLD-traj-arrays.npz b/4AA-large/train/YVLD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..432aeb83407682a745f37ec54d1bb9f077fd4ae8 --- /dev/null +++ b/4AA-large/train/YVLD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:45f909f69c9250c4b4379e93487cccc7e9d3beae8b94f5634548c42989ddcc01 +size 119012697 diff --git a/4AA-large/train/YVLD-traj-state0.pdb b/4AA-large/train/YVLD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..20d8420e2ce677800bad92f9807db90851afce1a --- /dev/null +++ b/4AA-large/train/YVLD-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.634 1.439 -0.981 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.499 1.301 0.840 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 31 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 32 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 33 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 34 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 36 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 37 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 38 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 50 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 51 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 52 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 53 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 54 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 56 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 57 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 67 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 68 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 69 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT ASP A 4 15.663 9.062 0.089 1.00 0.00 O +TER 72 ASP A 4 +END diff --git a/4AA-large/train/YVPS-traj-arrays.npz b/4AA-large/train/YVPS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bda98129080967791037a30bc2da22096cff8100 --- /dev/null +++ b/4AA-large/train/YVPS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:98600eb9359842e24182b91baadf3d1eba32fe0e4c26276360de83170cd21a71 +size 109100133 diff --git a/4AA-large/train/YVPS-traj-state0.pdb b/4AA-large/train/YVPS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4b7a21add3dc2084b35ce94a1591e55b404f7a47 --- /dev/null +++ b/4AA-large/train/YVPS-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.635 1.441 -0.981 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.502 1.298 0.842 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 31 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 32 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 33 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 34 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 36 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 37 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 38 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 42 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 43 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 44 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 45 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 46 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 47 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 48 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 49 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 50 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 51 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 52 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 53 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 54 N SER A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 55 H SER A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 56 CA SER A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 57 HA SER A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 58 CB SER A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 59 HB2 SER A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 60 HB3 SER A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 61 OG SER A 4 8.428 10.720 -3.762 1.00 0.00 O +ATOM 62 HG SER A 4 7.498 10.953 -3.813 1.00 0.00 H +ATOM 63 C SER A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 64 O SER A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 65 OXT SER A 4 10.699 11.503 -3.522 1.00 0.00 O +TER 66 SER A 4 +END diff --git a/4AA-large/train/YWGQ-traj-arrays.npz b/4AA-large/train/YWGQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c5c073a6547fc6bf0b71c425d28b0d0af3a85d78 --- /dev/null +++ b/4AA-large/train/YWGQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b1d97cb189ba15c780fbe54497d1c78eb4d61b1cc6d6d288fa81655f8e65cee0 +size 120768205 diff --git a/4AA-large/train/YWGQ-traj-state0.pdb b/4AA-large/train/YWGQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ddf8a9b42d79677bc63d5bb4be716e715c03b76 --- /dev/null +++ b/4AA-large/train/YWGQ-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.639 1.434 -0.984 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.498 1.301 0.839 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 32 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 33 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 34 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 35 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 36 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 37 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 38 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 39 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 40 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 41 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 42 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 43 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 44 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 45 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 46 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 47 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 48 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 49 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 50 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 53 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 54 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 55 N GLN A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 56 H GLN A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 57 CA GLN A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 58 HA GLN A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 59 CB GLN A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 60 HB2 GLN A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 61 HB3 GLN A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 62 CG GLN A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 63 HG2 GLN A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 64 HG3 GLN A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 65 CD GLN A 4 16.487 6.208 -2.410 1.00 0.00 C +ATOM 66 OE1 GLN A 4 15.745 5.725 -3.263 1.00 0.00 O +ATOM 67 NE2 GLN A 4 17.818 6.147 -2.488 1.00 0.00 N +ATOM 68 HE21 GLN A 4 18.254 5.687 -3.275 1.00 0.00 H +ATOM 69 HE22 GLN A 4 18.383 6.560 -1.760 1.00 0.00 H +ATOM 70 C GLN A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 71 O GLN A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 72 OXT GLN A 4 15.694 8.984 0.066 1.00 0.00 O +TER 73 GLN A 4 +END diff --git a/4AA-large/train/YYDE-traj-arrays.npz b/4AA-large/train/YYDE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4a4d9353df3d4770be8ff9388f788cd5f8f0f149 --- /dev/null +++ b/4AA-large/train/YYDE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1219c2c964a2f837218383b28cc916685b2106d4544c6feba3581274b395ac76 +size 120740189 diff --git a/4AA-large/train/YYDE-traj-state0.pdb b/4AA-large/train/YYDE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ca8523b99bf6fd733a6836f14607ba62ea6e155c --- /dev/null +++ b/4AA-large/train/YYDE-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-10-02 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.630 1.444 -0.979 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.506 1.305 0.849 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 32 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 33 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 34 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 35 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 36 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 37 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 38 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 39 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 40 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 41 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 42 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 43 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 44 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 45 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 46 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 47 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 48 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 49 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 50 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 51 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 52 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 53 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 54 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 55 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 65 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 66 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 67 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 68 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 69 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 70 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT GLU A 4 15.666 9.058 0.049 1.00 0.00 O +TER 73 GLU A 4 +END diff --git a/4AA-large/train/YYIE-traj-arrays.npz b/4AA-large/train/YYIE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..03ee2b4c92d4551099020db9736ea878cdf844e1 --- /dev/null +++ b/4AA-large/train/YYIE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:10a5b0bb29bbe7378071e78dea21831678cae88b0f0c37fa6af115af83ae47e7 +size 132409714 diff --git a/4AA-large/train/YYIE-traj-state0.pdb b/4AA-large/train/YYIE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3c8fc967c7e0d41b087de0a7de3b1b029a6d1b2c --- /dev/null +++ b/4AA-large/train/YYIE-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.498 1.321 0.846 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.632 1.439 -0.979 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 32 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 33 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 34 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 35 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 36 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 37 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 38 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 39 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 40 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 41 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 42 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 43 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 44 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 45 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 46 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 47 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 48 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 49 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 50 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 51 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 52 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 53 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 54 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 55 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 56 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 57 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 58 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 59 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 60 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 61 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 62 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 69 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 70 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 71 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 72 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 73 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 74 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 75 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 76 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 77 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT GLU A 4 15.666 9.054 0.058 1.00 0.00 O +TER 80 GLU A 4 +END diff --git a/4AA-large/val/AAAV-traj-arrays.npz b/4AA-large/val/AAAV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6e262b1825a58505836a0d144d62b3b3ef399e36 --- /dev/null +++ b/4AA-large/val/AAAV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:87b8f2907e78c5c9013d184c37c8d80c75544ae36912d8fdeb2c1ef3a72fb6c0 +size 824451100 diff --git a/4AA-large/val/AAAV-traj-state0.pdb b/4AA-large/val/AAAV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..662dcbfffd8f1def119d1337a9a0cf86543110c6 --- /dev/null +++ b/4AA-large/val/AAAV-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.644 1.447 -0.989 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.496 1.310 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 29 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 30 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 32 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 33 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 34 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 35 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 36 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 37 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 38 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 39 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 40 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 41 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 42 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 43 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 44 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 45 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 46 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 47 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 48 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 49 OXT VAL A 4 15.666 9.048 0.063 1.00 0.00 O +TER 50 VAL A 4 +END diff --git a/4AA-large/val/AADV-traj-arrays.npz b/4AA-large/val/AADV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..241fbc07f9bf1150f12e3ff55857893702ce814b --- /dev/null +++ b/4AA-large/val/AADV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b8828d5bdc3d536d34f8e08fa36421b6445a1e357cf5a9cf82a35c94939830e9 +size 857209608 diff --git a/4AA-large/val/AADV-traj-state0.pdb b/4AA-large/val/AADV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4af87438ddf6c5c8a8b0a2a857f0518d13914732 --- /dev/null +++ b/4AA-large/val/AADV-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-06 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.644 1.448 -0.989 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.494 1.311 0.837 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 29 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 31 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 32 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 33 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 34 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 35 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 36 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 37 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 38 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 39 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 40 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 41 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 42 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 43 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 44 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 45 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 46 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 47 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 48 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 49 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 50 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 51 OXT VAL A 4 15.667 9.054 0.045 1.00 0.00 O +TER 52 VAL A 4 +END diff --git a/4AA-large/val/AAGG-traj-arrays.npz b/4AA-large/val/AAGG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..83568f3c6971eca3940534070f88206dd2c74cac --- /dev/null +++ b/4AA-large/val/AAGG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:358470851e626ae413f289f010834a72bcd5b9e5f72b2bce7f6291179e06fb2f +size 623468709 diff --git a/4AA-large/val/AAGG-traj-state0.pdb b/4AA-large/val/AAGG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..660348c6e4475b7e5522dfc30f8c3d4b340477d8 --- /dev/null +++ b/4AA-large/val/AAGG-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.638 1.449 -0.985 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.496 1.310 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 28 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 29 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 30 N GLY A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 31 H GLY A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 32 CA GLY A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 33 HA2 GLY A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 34 HA3 GLY A 4 14.200 7.114 -0.890 1.00 0.00 H +ATOM 35 C GLY A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 36 O GLY A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 37 OXT GLY A 4 15.675 8.971 0.000 1.00 0.00 O +TER 38 GLY A 4 +END diff --git a/4AA-large/val/AAIQ-traj-arrays.npz b/4AA-large/val/AAIQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f6f5f007b6c43f04e3601b8a17976bd68759fd41 --- /dev/null +++ b/4AA-large/val/AAIQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e5493403f4b340b03df0eb29f3423ee59f49e1ad5a648f9e0b078237df1f1ca6 +size 990562609 diff --git a/4AA-large/val/AAIQ-traj-state0.pdb b/4AA-large/val/AAIQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e47e73a658c5e9c822d39867484e04c9444f64f6 --- /dev/null +++ b/4AA-large/val/AAIQ-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-06 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.495 1.310 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.638 1.451 -0.985 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 28 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 29 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 30 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 31 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 32 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 33 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 34 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 35 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 36 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 37 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 38 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 39 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 40 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 50 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 51 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 52 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 53 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 54 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 55 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 56 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 57 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT GLN A 4 15.666 9.052 0.057 1.00 0.00 O +TER 60 GLN A 4 +END diff --git a/4AA-large/val/AAVT-traj-arrays.npz b/4AA-large/val/AAVT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..afbab5aa4581aa17624037b51b60678d614506d4 --- /dev/null +++ b/4AA-large/val/AAVT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c5a4d8f44515d47763aeca3eb8ebebc86036e273ce1eba504ac56ec83dd1b802 +size 890656271 diff --git a/4AA-large/val/AAVT-traj-state0.pdb b/4AA-large/val/AAVT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..387ff58db99d16f074b0a9cc496ca73b319e4a05 --- /dev/null +++ b/4AA-large/val/AAVT-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.643 1.451 -0.988 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.492 1.311 0.835 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 29 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 30 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 31 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 32 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 33 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 34 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 35 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 36 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 45 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 46 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 47 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 48 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 49 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 50 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 51 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 52 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 53 OXT THR A 4 15.667 9.040 0.032 1.00 0.00 O +TER 54 THR A 4 +END diff --git a/4AA-large/val/AAYP-traj-arrays.npz b/4AA-large/val/AAYP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d47e1bcdc5680d43cdc868ac69f0dec21947c047 --- /dev/null +++ b/4AA-large/val/AAYP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c1989f1a53ee6a5ac59fad9e465b0bb297bc74ca98acb94bfa3357a9852c82a9 +size 972824107 diff --git a/4AA-large/val/AAYP-traj-state0.pdb b/4AA-large/val/AAYP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9b55c6026fab9bb6f3a810e000856eda1327c80d --- /dev/null +++ b/4AA-large/val/AAYP-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.641 1.445 -0.986 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.491 1.314 0.836 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 29 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 31 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 32 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 33 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 34 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 35 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 36 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 37 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 38 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 39 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 40 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 41 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 42 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 46 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 47 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 48 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 49 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 50 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 51 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 52 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 53 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 54 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 55 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 56 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 57 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 58 OXT PRO A 4 15.667 7.076 1.225 1.00 0.00 O +TER 59 PRO A 4 +END diff --git a/4AA-large/val/ACIS-traj-arrays.npz b/4AA-large/val/ACIS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..95ec3e21c876a85d0378ff4ea34e7b8a20a083bf --- /dev/null +++ b/4AA-large/val/ACIS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e5391e90307cb50005709f5dbb0310118bd548440414bcd9c255140835ca394f +size 907610752 diff --git a/4AA-large/val/ACIS-traj-state0.pdb b/4AA-large/val/ACIS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7322a00f090729454487c5a8b8cdc071da523796 --- /dev/null +++ b/4AA-large/val/ACIS-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.493 1.314 0.837 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.646 1.446 -0.990 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 21 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 22 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 29 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 30 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 31 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 32 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 33 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 34 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 35 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 36 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 37 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 38 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 39 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 40 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 41 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 51 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 52 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT SER A 4 15.666 9.049 0.042 1.00 0.00 O +TER 55 SER A 4 +END diff --git a/4AA-large/val/ADET-traj-arrays.npz b/4AA-large/val/ADET-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8c76e5fa5f291dbccbfd5997d8ce343d70aa40ad --- /dev/null +++ b/4AA-large/val/ADET-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:58ff3f132681edfcc5bf6747a3fe5c8f2d6ced3ab72c48ce35cd56910d4d58cc +size 907335603 diff --git a/4AA-large/val/ADET-traj-state0.pdb b/4AA-large/val/ADET-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ba63db811b92c12a2286e016ac8e435fdcb70328 --- /dev/null +++ b/4AA-large/val/ADET-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.493 1.317 0.839 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.648 1.447 -0.991 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 21 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 22 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 23 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 33 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 34 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 35 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 36 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 37 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 38 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 46 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 47 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 48 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 49 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 50 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 51 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 52 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT THR A 4 15.667 9.041 0.024 1.00 0.00 O +TER 55 THR A 4 +END diff --git a/4AA-large/val/AEEC-traj-arrays.npz b/4AA-large/val/AEEC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bd1ddc5454a792a28d2e9bc2a0a55afcfe8d191b --- /dev/null +++ b/4AA-large/val/AEEC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e03531fb95128b4ce91a3aae4705c7463b96d5fdfdad925207c7995d8f6f102b +size 907759352 diff --git a/4AA-large/val/AEEC-traj-state0.pdb b/4AA-large/val/AEEC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f4935bc94decf0a22c28f01f5b764403a2856463 --- /dev/null +++ b/4AA-large/val/AEEC-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.305 0.837 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.642 1.453 -0.988 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 24 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 25 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 26 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 36 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 37 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 38 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 39 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 40 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 41 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 51 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 52 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT CYS A 4 15.666 9.045 0.034 1.00 0.00 O +TER 55 CYS A 4 +END diff --git a/4AA-large/val/AGQL-traj-arrays.npz b/4AA-large/val/AGQL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4befe28eabf4552a7e678af5ea73cbcddc14b09a --- /dev/null +++ b/4AA-large/val/AGQL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9e0752364c0faa13ce48adcb915ed7039c0443f870054e10d1b7890ca677e831 +size 939870070 diff --git a/4AA-large/val/AGQL-traj-state0.pdb b/4AA-large/val/AGQL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eb4f67bc98b8b3b2a2a94e14bc0ff9914681bcb0 --- /dev/null +++ b/4AA-large/val/AGQL-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.491 1.308 0.833 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.649 1.444 -0.992 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 18 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 19 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 20 N GLN A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 21 H GLN A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 22 CA GLN A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 23 HA GLN A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 24 CB GLN A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 25 HB2 GLN A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 26 HB3 GLN A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 27 CG GLN A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 28 HG2 GLN A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 29 HG3 GLN A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 30 CD GLN A 3 10.026 9.717 2.410 1.00 0.00 C +ATOM 31 OE1 GLN A 3 9.264 9.267 3.263 1.00 0.00 O +ATOM 32 NE2 GLN A 3 10.563 10.936 2.488 1.00 0.00 N +ATOM 33 HE21 GLN A 3 10.346 11.531 3.275 1.00 0.00 H +ATOM 34 HE22 GLN A 3 11.185 11.259 1.760 1.00 0.00 H +ATOM 35 C GLN A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 36 O GLN A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 37 N LEU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 38 H LEU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 39 CA LEU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 40 HA LEU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 41 CB LEU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 42 HB2 LEU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 43 HB3 LEU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 44 CG LEU A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 45 HG LEU A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 46 CD1 LEU A 4 16.362 6.382 0.063 1.00 0.00 C +ATOM 47 HD11 LEU A 4 16.026 5.345 0.055 1.00 0.00 H +ATOM 48 HD12 LEU A 4 17.451 6.411 0.090 1.00 0.00 H +ATOM 49 HD13 LEU A 4 15.963 6.886 0.944 1.00 0.00 H +ATOM 50 CD2 LEU A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 51 HD21 LEU A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 52 HD22 LEU A 4 17.512 6.412 -2.400 1.00 0.00 H +ATOM 53 HD23 LEU A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 54 C LEU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 55 O LEU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 56 OXT LEU A 4 15.602 9.160 0.038 1.00 0.00 O +TER 57 LEU A 4 +END diff --git a/4AA-large/val/AGRH-traj-arrays.npz b/4AA-large/val/AGRH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0cc35df505edd258a1481336ead5bbd628b64b38 --- /dev/null +++ b/4AA-large/val/AGRH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fc55ae10a09ba99ad630c3696017c2665ef70bad8f7a1633e89d3b1d9030b12a +size 1022996946 diff --git a/4AA-large/val/AGRH-traj-state0.pdb b/4AA-large/val/AGRH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..adcdb65f7af293393e93d3132e1f1542d9049d98 --- /dev/null +++ b/4AA-large/val/AGRH-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.493 1.311 0.837 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.648 1.448 -0.991 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 18 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 19 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 20 N ARG A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 21 H ARG A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 22 CA ARG A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 23 HA ARG A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 24 CB ARG A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 25 HB2 ARG A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 26 HB3 ARG A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 27 CG ARG A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 28 HG2 ARG A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 29 HG3 ARG A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 30 CD ARG A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 31 HD2 ARG A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 32 HD3 ARG A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 33 NE ARG A 3 10.644 11.019 2.424 1.00 0.00 N +ATOM 34 HE ARG A 3 11.252 11.259 1.655 1.00 0.00 H +ATOM 35 CZ ARG A 3 10.457 11.915 3.389 1.00 0.00 C +ATOM 36 NH1 ARG A 3 9.670 11.672 4.434 1.00 0.00 N +ATOM 37 HH11 ARG A 3 9.195 10.784 4.509 1.00 0.00 H +ATOM 38 HH12 ARG A 3 9.552 12.376 5.148 1.00 0.00 H +ATOM 39 NH2 ARG A 3 11.085 13.083 3.287 1.00 0.00 N +ATOM 40 HH21 ARG A 3 11.681 13.264 2.492 1.00 0.00 H +ATOM 41 HH22 ARG A 3 10.962 13.783 4.004 1.00 0.00 H +ATOM 42 C ARG A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 43 O ARG A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 44 N HIS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 45 H HIS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 46 CA HIS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 47 HA HIS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 48 CB HIS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 49 HB2 HIS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 50 HB3 HIS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 51 CG HIS A 4 15.848 7.015 -1.321 1.00 0.00 C +ATOM 52 ND1 HIS A 4 16.510 6.410 -2.383 1.00 0.00 N +ATOM 53 CE1 HIS A 4 17.808 6.542 -2.183 1.00 0.00 C +ATOM 54 HE1 HIS A 4 18.516 6.133 -2.905 1.00 0.00 H +ATOM 55 NE2 HIS A 4 18.003 7.191 -1.062 1.00 0.00 N +ATOM 56 HE2 HIS A 4 18.907 7.424 -0.677 1.00 0.00 H +ATOM 57 CD2 HIS A 4 16.809 7.505 -0.492 1.00 0.00 C +ATOM 58 HD2 HIS A 4 16.781 8.050 0.451 1.00 0.00 H +ATOM 59 C HIS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 60 O HIS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 61 OXT HIS A 4 15.598 9.159 0.060 1.00 0.00 O +TER 62 HIS A 4 +END diff --git a/4AA-large/val/AGVK-traj-arrays.npz b/4AA-large/val/AGVK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..494f8c35f774b22b42aac168b075a4fb3bdaad54 --- /dev/null +++ b/4AA-large/val/AGVK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f328652065544808420b216ade607e9cd24e037a7e1a5699cdd3c063b47025dc +size 973985798 diff --git a/4AA-large/val/AGVK-traj-state0.pdb b/4AA-large/val/AGVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2a6e34b9aea56d1b8ab99ce8e942e9038a71ce5d --- /dev/null +++ b/4AA-large/val/AGVK-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.495 1.313 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.649 1.448 -0.991 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 18 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 19 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 20 N VAL A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 21 H VAL A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 22 CA VAL A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 23 HA VAL A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 24 CB VAL A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 25 HB VAL A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 3 10.153 6.770 2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 3 11.235 6.636 2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 3 9.865 7.344 3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 3 9.667 5.795 2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 3 10.116 9.457 2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 34 C VAL A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 35 O VAL A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 36 N LYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 37 H LYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 38 CA LYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 39 HA LYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 40 CB LYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 41 HB2 LYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 42 HB3 LYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 43 CG LYS A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 44 HG2 LYS A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 45 HG3 LYS A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 46 CD LYS A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 47 HD2 LYS A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 48 HD3 LYS A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 49 CE LYS A 4 17.947 6.424 -2.389 1.00 0.00 C +ATOM 50 HE2 LYS A 4 18.283 7.461 -2.380 1.00 0.00 H +ATOM 51 HE3 LYS A 4 18.302 5.920 -1.491 1.00 0.00 H +ATOM 52 NZ LYS A 4 18.484 5.745 -3.577 1.00 0.00 N +ATOM 53 HZ1 LYS A 4 18.156 6.212 -4.410 1.00 0.00 H +ATOM 54 HZ2 LYS A 4 19.494 5.771 -3.552 1.00 0.00 H +ATOM 55 HZ3 LYS A 4 18.173 4.784 -3.585 1.00 0.00 H +ATOM 56 C LYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 57 O LYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 58 OXT LYS A 4 15.601 9.149 0.058 1.00 0.00 O +TER 59 LYS A 4 +END diff --git a/4AA-large/val/AHVR-traj-arrays.npz b/4AA-large/val/AHVR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bcde748acf75b27437d2548d4dbaa4bb875ee6e9 --- /dev/null +++ b/4AA-large/val/AHVR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2672e60b4e5c355c3fc3620743eaa0f17d8c86df03148a460ce63e0bf392eb04 +size 1174641193 diff --git a/4AA-large/val/AHVR-traj-state0.pdb b/4AA-large/val/AHVR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..05f015b64bb4198a6387c5c1729f0c9ab6e99cc1 --- /dev/null +++ b/4AA-large/val/AHVR-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.641 1.446 -0.986 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.496 1.309 0.838 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 22 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 23 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 24 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 25 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 26 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 27 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 28 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 37 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 38 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 39 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 40 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 43 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 56 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 57 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 58 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 59 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 60 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 61 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 62 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 63 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 64 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 65 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 66 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 67 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 68 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ARG A 4 15.665 9.052 0.059 1.00 0.00 O +TER 71 ARG A 4 +END diff --git a/4AA-large/val/AKDT-traj-arrays.npz b/4AA-large/val/AKDT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ecb3faf557c9dcdb0c540ccbc6ac961bd8bf004c --- /dev/null +++ b/4AA-large/val/AKDT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6b93222ce107dd182b6b3aec775f3a9698d3d17adad5c408ce127184a76de66f +size 1024562674 diff --git a/4AA-large/val/AKDT-traj-state0.pdb b/4AA-large/val/AKDT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c22e2acc8258b4907224941794661d9590068d72 --- /dev/null +++ b/4AA-large/val/AKDT-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.497 1.304 0.836 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.633 1.451 -0.981 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 27 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 28 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 29 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 30 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 31 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 32 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 33 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 43 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 44 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 45 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 53 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 54 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 55 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 56 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 57 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 58 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 59 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT THR A 4 15.667 9.044 0.020 1.00 0.00 O +TER 62 THR A 4 +END diff --git a/4AA-large/val/AKGI-traj-arrays.npz b/4AA-large/val/AKGI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0e4ec00a48d93bec08e0684beb19a87d49f73f85 --- /dev/null +++ b/4AA-large/val/AKGI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:764c456b875103a170a99590c6f544858b4bc8d81e947a7477414ee26b77d0bb +size 1025229481 diff --git a/4AA-large/val/AKGI-traj-state0.pdb b/4AA-large/val/AKGI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6087501dac492ca100228129438f74616ff18304 --- /dev/null +++ b/4AA-large/val/AKGI-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.316 0.839 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.643 1.444 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 27 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 28 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 29 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 30 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 31 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 32 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 33 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 40 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 41 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 42 N ILE A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 43 H ILE A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 44 CA ILE A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 45 HA ILE A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 46 CB ILE A 4 14.342 6.907 -1.245 1.00 0.00 C +ATOM 47 HB ILE A 4 13.967 5.884 -1.246 1.00 0.00 H +ATOM 48 CG2 ILE A 4 13.843 7.632 -2.490 1.00 0.00 C +ATOM 49 HG21 ILE A 4 14.218 8.656 -2.491 1.00 0.00 H +ATOM 50 HG22 ILE A 4 14.200 7.114 -3.381 1.00 0.00 H +ATOM 51 HG23 ILE A 4 12.753 7.646 -2.491 1.00 0.00 H +ATOM 52 CG1 ILE A 4 15.867 6.889 -1.245 1.00 0.00 C +ATOM 53 HG12 ILE A 4 16.244 7.912 -1.245 1.00 0.00 H +ATOM 54 HG13 ILE A 4 16.225 6.370 -0.355 1.00 0.00 H +ATOM 55 CD1 ILE A 4 16.367 6.164 -2.490 1.00 0.00 C +ATOM 56 HD11 ILE A 4 16.010 6.681 -3.381 1.00 0.00 H +ATOM 57 HD12 ILE A 4 17.457 6.150 -2.491 1.00 0.00 H +ATOM 58 HD13 ILE A 4 15.991 5.140 -2.491 1.00 0.00 H +ATOM 59 C ILE A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 60 O ILE A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 61 OXT ILE A 4 15.694 8.982 0.071 1.00 0.00 O +TER 62 ILE A 4 +END diff --git a/4AA-large/val/AKII-traj-arrays.npz b/4AA-large/val/AKII-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..73195150824355e47a67c7135c7e809195c22c68 --- /dev/null +++ b/4AA-large/val/AKII-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b28450b5b36aadfc0073a7c550c786937d8f5ceae120430cd22e8aacd62a1df +size 1224250701 diff --git a/4AA-large/val/AKII-traj-state0.pdb b/4AA-large/val/AKII-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3d5ad169d78fef3dda6933bad5d1c7c41fd2370d --- /dev/null +++ b/4AA-large/val/AKII-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.639 1.452 -0.986 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.489 1.310 0.833 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 27 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 28 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 29 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 30 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 31 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 32 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 33 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 40 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 41 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 42 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 43 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 44 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 45 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 46 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 47 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 48 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 49 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 50 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 51 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 52 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 59 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 60 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 61 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 62 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 63 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 64 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 65 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 66 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 67 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 68 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 69 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 70 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 71 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT ILE A 4 15.667 9.053 0.061 1.00 0.00 O +TER 74 ILE A 4 +END diff --git a/4AA-large/val/AKTF-traj-arrays.npz b/4AA-large/val/AKTF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..199870f0c676b984df0ea482a2e7e2be5a3d059a --- /dev/null +++ b/4AA-large/val/AKTF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:30e104a0cc298f170a159ee6aee4ace6f6e1fe3664be87d83e760f525e318fb7 +size 1157713025 diff --git a/4AA-large/val/AKTF-traj-state0.pdb b/4AA-large/val/AKTF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c83d06dd5744bff5f06c32e9a0634bbf035b471 --- /dev/null +++ b/4AA-large/val/AKTF-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.312 0.840 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.643 1.452 -0.989 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 27 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 28 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 29 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 30 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 31 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 32 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 33 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 42 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 43 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 44 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 45 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 46 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 47 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 57 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 58 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 59 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 60 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 61 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 62 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 63 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 64 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 65 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 66 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 67 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT PHE A 4 15.661 9.061 0.079 1.00 0.00 O +TER 70 PHE A 4 +END diff --git a/4AA-large/val/ALHV-traj-arrays.npz b/4AA-large/val/ALHV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fd69eb25288c55d2998fbe7affcb9e62e99557cf --- /dev/null +++ b/4AA-large/val/ALHV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:48acec393de186ca532c084c6397c420c42562a1c213203bdf1d5b62093c0145 +size 1090200515 diff --git a/4AA-large/val/ALHV-traj-state0.pdb b/4AA-large/val/ALHV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5093a47ca8d24d821c6cbce34a206aa5c9db14c9 --- /dev/null +++ b/4AA-large/val/ALHV-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.636 1.447 -0.983 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.495 1.316 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 40 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 41 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 42 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 43 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 44 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 45 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 46 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 47 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 56 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 57 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 58 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 59 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 62 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT VAL A 4 15.667 9.054 0.027 1.00 0.00 O +TER 66 VAL A 4 +END diff --git a/4AA-large/val/ALLF-traj-arrays.npz b/4AA-large/val/ALLF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..29d7c5347de4217170cbaa6499a4878841fba98a --- /dev/null +++ b/4AA-large/val/ALLF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b5f7928721ad7e61b1b78745ba617bdf1c81606e59d987f318b9ca9edcf68eb2 +size 1190436959 diff --git a/4AA-large/val/ALLF-traj-state0.pdb b/4AA-large/val/ALLF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0c855a0f62dec43220301371612356a0c4a6508e --- /dev/null +++ b/4AA-large/val/ALLF-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.645 1.448 -0.989 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.492 1.311 0.836 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 42 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 43 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 44 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 45 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 46 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 48 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 59 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 60 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 61 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 62 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 63 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 64 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 65 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 66 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 67 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 68 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 69 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT PHE A 4 15.661 9.067 0.070 1.00 0.00 O +TER 72 PHE A 4 +END diff --git a/4AA-large/val/AMKD-traj-state0.pdb b/4AA-large/val/AMKD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8c57e3ab2947f0a82b6bf7b187b3720e6956dd46 --- /dev/null +++ b/4AA-large/val/AMKD-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-09 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.493 1.307 0.835 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.645 1.449 -0.989 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 24 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 25 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 26 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 27 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 28 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 41 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 44 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 45 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 46 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 47 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 48 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 49 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 50 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 60 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 61 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 62 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ASP A 4 15.664 9.059 0.077 1.00 0.00 O +TER 65 ASP A 4 +END diff --git a/4AA-large/val/ANRN-traj-arrays.npz b/4AA-large/val/ANRN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1676649a90cf2ae584cfb31af8f212172a4e8761 --- /dev/null +++ b/4AA-large/val/ANRN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dba82f81c824437610d49a7e280246f3d208132a3b765ea695e3d94d6208c265 +size 1090031859 diff --git a/4AA-large/val/ANRN-traj-state0.pdb b/4AA-large/val/ANRN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2696de4d2a9679dd19f67a1b1a9e67d82f7d10be --- /dev/null +++ b/4AA-large/val/ANRN-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.493 1.311 0.836 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.644 1.444 -0.988 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 21 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 22 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 23 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 24 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 25 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 36 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 37 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 38 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 39 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 40 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 41 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 42 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 43 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 44 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 45 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 46 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 47 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 48 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 49 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 59 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 60 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 61 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 62 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 63 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ASN A 4 15.665 9.065 0.046 1.00 0.00 O +TER 66 ASN A 4 +END diff --git a/4AA-large/val/APDA-traj-arrays.npz b/4AA-large/val/APDA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..01e3bcb04e7fbfcb874578eca29472fe031db60e --- /dev/null +++ b/4AA-large/val/APDA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:39b228d470e2800205f12c44fb2f9f0988bea5f1348ad44250bf99d3340c4d25 +size 825432539 diff --git a/4AA-large/val/APDA-traj-state0.pdb b/4AA-large/val/APDA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3c93f31032d98dd5f155aeeb83185121f26765ca --- /dev/null +++ b/4AA-large/val/APDA-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.649 1.445 -0.992 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.490 1.306 0.832 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 15 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 16 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 17 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 18 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 19 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 20 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 21 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 22 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 23 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 24 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 25 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 26 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 27 N ASP A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 28 H ASP A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 29 CA ASP A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 30 HA ASP A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 31 CB ASP A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 32 HB2 ASP A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 33 HB3 ASP A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 34 CG ASP A 3 10.528 0.453 3.839 1.00 0.00 C +ATOM 35 OD1 ASP A 3 9.891 0.455 4.926 1.00 0.00 O +ATOM 36 OD2 ASP A 3 11.689 -0.006 3.670 1.00 0.00 O +ATOM 37 C ASP A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 38 O ASP A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 39 N ALA A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 40 H ALA A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 41 CA ALA A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 42 HA ALA A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 43 CB ALA A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 44 HB1 ALA A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 45 HB2 ALA A 4 15.392 3.700 3.543 1.00 0.00 H +ATOM 46 HB3 ALA A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 47 C ALA A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 48 O ALA A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 49 OXT ALA A 4 15.654 1.643 4.736 1.00 0.00 O +TER 50 ALA A 4 +END diff --git a/4AA-large/val/AQHF-traj-arrays.npz b/4AA-large/val/AQHF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6bf53e223c0118ed351feafb7f5ee40aa6b6810a --- /dev/null +++ b/4AA-large/val/AQHF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cbacabd527816c6e4c4fe45a720d956403c70b8ca2756278526ca858b9021044 +size 1123976828 diff --git a/4AA-large/val/AQHF-traj-state0.pdb b/4AA-large/val/AQHF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bdffa5ebe6748f61a41795ec5b3f54b11b474e16 --- /dev/null +++ b/4AA-large/val/AQHF-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.500 1.314 0.845 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.634 1.451 -0.982 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 24 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 25 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 26 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 27 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 28 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 39 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 40 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 41 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 42 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 43 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 44 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 45 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 55 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 56 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 57 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 58 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 59 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 60 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 61 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 62 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 63 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 64 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 65 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT PHE A 4 15.662 9.067 0.041 1.00 0.00 O +TER 68 PHE A 4 +END diff --git a/4AA-large/val/ARKV-traj-arrays.npz b/4AA-large/val/ARKV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cfbad19dffa3a6272c1bc3781d4741e0211be5f5 --- /dev/null +++ b/4AA-large/val/ARKV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5c815aa2a8f09b4b6573bf5dad872c5d6a767374042d6317d92c05e24ad4ad45 +size 1257827639 diff --git a/4AA-large/val/ARKV-traj-state0.pdb b/4AA-large/val/ARKV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..87af2e6e4c7cd4ea6c20407193539b8a235c42c1 --- /dev/null +++ b/4AA-large/val/ARKV-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.635 1.450 -0.983 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.492 1.315 0.836 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 27 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 28 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 29 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 30 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 31 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 32 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 33 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 34 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 35 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 50 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 51 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 52 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 53 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 54 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 55 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 56 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 57 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 66 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 67 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 68 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 69 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 70 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 71 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 72 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 73 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT VAL A 4 15.667 9.052 0.043 1.00 0.00 O +TER 76 VAL A 4 +END diff --git a/4AA-large/val/ASGH-traj-arrays.npz b/4AA-large/val/ASGH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0f97097d0c4f4576cddb4cedd5517150e4f76ff4 --- /dev/null +++ b/4AA-large/val/ASGH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a176ef327521044d5ee4700987af6c9ccced72c7a424e7c746dd13406ed7eefa +size 808047228 diff --git a/4AA-large/val/ASGH-traj-state0.pdb b/4AA-large/val/ASGH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3cb8a4e5270a7cbcf33aee57dc070a4bc5f42722 --- /dev/null +++ b/4AA-large/val/ASGH-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.645 1.447 -0.989 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.494 1.311 0.838 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 29 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 30 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 31 N HIS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 32 H HIS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 33 CA HIS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 34 HA HIS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 35 CB HIS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 36 HB2 HIS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 37 HB3 HIS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 38 CG HIS A 4 15.889 6.844 -1.321 1.00 0.00 C +ATOM 39 ND1 HIS A 4 16.536 6.223 -2.383 1.00 0.00 N +ATOM 40 CE1 HIS A 4 17.837 6.323 -2.183 1.00 0.00 C +ATOM 41 HE1 HIS A 4 18.534 5.898 -2.905 1.00 0.00 H +ATOM 42 NE2 HIS A 4 18.047 6.968 -1.062 1.00 0.00 N +ATOM 43 HE2 HIS A 4 18.957 7.179 -0.677 1.00 0.00 H +ATOM 44 CD2 HIS A 4 16.861 7.311 -0.492 1.00 0.00 C +ATOM 45 HD2 HIS A 4 16.847 7.856 0.451 1.00 0.00 H +ATOM 46 C HIS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 47 O HIS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 48 OXT HIS A 4 15.690 8.990 0.086 1.00 0.00 O +TER 49 HIS A 4 +END diff --git a/4AA-large/val/ASHT-traj-arrays.npz b/4AA-large/val/ASHT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fbe9755bd6ec5005619d22f1f3f937887efd6ed4 --- /dev/null +++ b/4AA-large/val/ASHT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9026da329ae2b7d01b1d73e8f68dd35e163f84bb7312b2d9a88e4ef17e045221 +size 923780161 diff --git a/4AA-large/val/ASHT-traj-state0.pdb b/4AA-large/val/ASHT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5be521f832830f921f636410c4c512b0f078ac34 --- /dev/null +++ b/4AA-large/val/ASHT-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.633 1.446 -0.981 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.508 1.306 0.850 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 32 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 33 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 34 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 35 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 36 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 37 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 38 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 39 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 47 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 48 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 49 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 50 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 51 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 52 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 53 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT THR A 4 15.668 9.044 0.002 1.00 0.00 O +TER 56 THR A 4 +END diff --git a/4AA-large/val/ATQA-traj-arrays.npz b/4AA-large/val/ATQA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2180652729dda9b42f1ee25268cd3d5e63084c60 --- /dev/null +++ b/4AA-large/val/ATQA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c6e25958e9ae389a05b680879edc15420363a40a865026e344103771401fb67e +size 907379295 diff --git a/4AA-large/val/ATQA-traj-state0.pdb b/4AA-large/val/ATQA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dc5417dbbdcb2d05f2f5f06c368a91e0e687994a --- /dev/null +++ b/4AA-large/val/ATQA-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.501 1.319 0.846 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.632 1.449 -0.980 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 19 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 20 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 21 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 22 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 23 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 24 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 25 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 36 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 37 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 38 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 39 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 40 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 41 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 42 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 51 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ALA A 4 15.666 9.034 0.002 1.00 0.00 O +TER 55 ALA A 4 +END diff --git a/4AA-large/val/AVKN-traj-state0.pdb b/4AA-large/val/AVKN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d283d142e194298ba36c4afb8ebec965d2258c4 --- /dev/null +++ b/4AA-large/val/AVKN-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.638 1.448 -0.984 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.497 1.309 0.840 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 40 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 41 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 42 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 43 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 44 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 45 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 46 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 47 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 48 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 49 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 59 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 60 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 61 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 62 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 63 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ASN A 4 15.664 9.065 0.048 1.00 0.00 O +TER 66 ASN A 4 +END diff --git a/4AA-large/val/AWYL-traj-arrays.npz b/4AA-large/val/AWYL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..12bca9b39ede1b7f3f2302e4dd8ed87b5ed53f14 --- /dev/null +++ b/4AA-large/val/AWYL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9b604f2d0b6510936e8a25d9f994f70e83274dbc3a53ba63e712f160e670ff53 +size 1290278482 diff --git a/4AA-large/val/AWYL-traj-state0.pdb b/4AA-large/val/AWYL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..304d08bdef06b959f669c16113ca219ab70bc313 --- /dev/null +++ b/4AA-large/val/AWYL-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.319 0.840 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.441 -0.986 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 22 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 23 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 24 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 25 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 26 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 27 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 28 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 29 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 30 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 31 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 32 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 33 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 34 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 35 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 45 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 46 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 47 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 48 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 49 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 50 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 51 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 52 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 53 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 54 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 55 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 56 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 66 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 67 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 68 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 69 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 70 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 71 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 72 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 73 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 74 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 75 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT LEU A 4 15.668 9.064 0.013 1.00 0.00 O +TER 78 LEU A 4 +END diff --git a/4AA-large/val/CFLK-traj-arrays.npz b/4AA-large/val/CFLK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..709613263226ef5109f2a13a3e60dddcddc60d7c --- /dev/null +++ b/4AA-large/val/CFLK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dad3a95cdba16d5611be1929ac9dea8af98fa0945f9a29b2943353f6bb51b8a7 +size 1258071713 diff --git a/4AA-large/val/CFLK-traj-state0.pdb b/4AA-large/val/CFLK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5347531c693e69d7879e8cbb5652de0ea1b6d34c --- /dev/null +++ b/4AA-large/val/CFLK-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.499 1.313 0.842 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.640 1.450 -0.986 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 23 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 24 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 25 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 26 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 27 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 28 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 29 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 30 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 31 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 32 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 67 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 68 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 69 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 70 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 71 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 72 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 73 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LYS A 4 15.665 9.055 0.055 1.00 0.00 O +TER 76 LYS A 4 +END diff --git a/4AA-large/val/CFYD-traj-arrays.npz b/4AA-large/val/CFYD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..277b071e00803880b1835443c3d5fdab71925878 --- /dev/null +++ b/4AA-large/val/CFYD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1ae234d4bada30465f98fa3b7ae2f455b489055ed65821458ffb706c0f8d794d +size 1123815572 diff --git a/4AA-large/val/CFYD-traj-state0.pdb b/4AA-large/val/CFYD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a7f561f93dbc84cf8500fc6922c0ce617c220b50 --- /dev/null +++ b/4AA-large/val/CFYD-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.642 1.447 -0.986 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.492 1.319 0.837 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 23 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 24 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 25 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 26 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 27 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 28 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 29 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 30 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 31 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 32 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 42 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 43 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 44 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 45 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 46 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 47 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 48 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 49 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 50 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 51 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 52 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 53 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 63 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 64 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 65 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ASP A 4 15.666 9.059 0.054 1.00 0.00 O +TER 68 ASP A 4 +END diff --git a/4AA-large/val/CKQV-traj-arrays.npz b/4AA-large/val/CKQV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..83b061527c02a73b0794fe47f6397db57b05a767 --- /dev/null +++ b/4AA-large/val/CKQV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:174505fa2d7c1be2e3825305c7e751c41c812832ef8660e5d85fa566f911e57c +size 1157418033 diff --git a/4AA-large/val/CKQV-traj-state0.pdb b/4AA-large/val/CKQV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ed93cf2d1fb349af65e5d459e2441b945e3bc6bf --- /dev/null +++ b/4AA-large/val/CKQV-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.503 1.311 0.845 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.634 1.447 -0.978 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 47 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 48 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 49 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 50 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 51 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 60 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 61 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 62 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 63 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 66 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 67 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT VAL A 4 15.667 9.052 0.044 1.00 0.00 O +TER 70 VAL A 4 +END diff --git a/4AA-large/val/CPGM-traj-arrays.npz b/4AA-large/val/CPGM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..107184d0a1b09b0ccd4d82412f69d2ad88b211ac --- /dev/null +++ b/4AA-large/val/CPGM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1e8d46b84512d7f57c6aaafe82dc348ce6cc53ab9f9087e766a1569d986f55d6 +size 874514980 diff --git a/4AA-large/val/CPGM-traj-state0.pdb b/4AA-large/val/CPGM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a5421b6066b0757a661a2a2129ff962804d009cb --- /dev/null +++ b/4AA-large/val/CPGM-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.492 1.308 0.835 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.647 1.445 -0.990 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 16 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 17 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 18 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 19 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 20 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 21 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 22 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 23 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 24 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 25 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 26 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 27 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 28 N GLY A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 29 H GLY A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 30 CA GLY A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 31 HA2 GLY A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 32 HA3 GLY A 3 9.909 1.488 2.574 1.00 0.00 H +ATOM 33 C GLY A 3 11.670 2.699 2.445 1.00 0.00 C +ATOM 34 O GLY A 3 12.179 3.278 1.488 1.00 0.00 O +ATOM 35 N MET A 4 12.387 2.176 3.442 1.00 0.00 N +ATOM 36 H MET A 4 11.923 1.710 4.208 1.00 0.00 H +ATOM 37 CA MET A 4 13.834 2.254 3.466 1.00 0.00 C +ATOM 38 HA MET A 4 14.240 1.756 2.586 1.00 0.00 H +ATOM 39 CB MET A 4 14.306 3.704 3.468 1.00 0.00 C +ATOM 40 HB2 MET A 4 13.945 4.205 2.569 1.00 0.00 H +ATOM 41 HB3 MET A 4 13.914 4.214 4.348 1.00 0.00 H +ATOM 42 CG MET A 4 15.830 3.743 3.494 1.00 0.00 C +ATOM 43 HG2 MET A 4 16.191 3.243 4.393 1.00 0.00 H +ATOM 44 HG3 MET A 4 16.222 3.234 2.613 1.00 0.00 H +ATOM 45 SD MET A 4 16.406 5.459 3.496 1.00 0.00 S +ATOM 46 CE MET A 4 18.166 5.194 3.527 1.00 0.00 C +ATOM 47 HE1 MET A 4 18.465 4.628 2.645 1.00 0.00 H +ATOM 48 HE2 MET A 4 18.678 6.156 3.532 1.00 0.00 H +ATOM 49 HE3 MET A 4 18.434 4.637 4.425 1.00 0.00 H +ATOM 50 C MET A 4 14.398 1.581 4.709 1.00 0.00 C +ATOM 51 O MET A 4 13.647 1.063 5.533 1.00 0.00 O +ATOM 52 OXT MET A 4 15.685 1.623 4.658 1.00 0.00 O +TER 53 MET A 4 +END diff --git a/4AA-large/val/CWVY-traj-arrays.npz b/4AA-large/val/CWVY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..30ce424c746e6a7ab8907766c9b52c779fa635e8 --- /dev/null +++ b/4AA-large/val/CWVY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c69c92df477fb0cd3cf7c9b6f5b47aaadde6c8d5956ff9c9ce93548442fbb3e7 +size 1257652950 diff --git a/4AA-large/val/CWVY-traj-state0.pdb b/4AA-large/val/CWVY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..16904f732b709106d68d892da2dda9272503ecdc --- /dev/null +++ b/4AA-large/val/CWVY-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.491 1.318 0.836 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.640 1.444 -0.985 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 23 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 24 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 25 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 26 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 27 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 28 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 29 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 30 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 31 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 32 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 33 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 34 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 35 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 36 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 45 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 46 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 47 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 48 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 51 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 62 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 63 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 64 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 65 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 66 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 67 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 68 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 69 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 70 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 71 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 72 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 73 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT TYR A 4 15.661 9.069 0.068 1.00 0.00 O +TER 76 TYR A 4 +END diff --git a/4AA-large/val/DAHP-traj-arrays.npz b/4AA-large/val/DAHP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..012dad6e63894124657a674bc6adf5b1bdda9178 --- /dev/null +++ b/4AA-large/val/DAHP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:91d6162449c299eb276bfb810a415f6555178c0810174839ca4572719c37d105 +size 939885251 diff --git a/4AA-large/val/DAHP-traj-state0.pdb b/4AA-large/val/DAHP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e55c9e235f7355c4414a0254f8dbd3d7de945fd --- /dev/null +++ b/4AA-large/val/DAHP-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.636 1.438 -0.982 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.498 1.310 0.841 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 33 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 34 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 35 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 36 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 37 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 38 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 39 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 40 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 44 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 45 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 46 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 47 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 48 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 49 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 50 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 51 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 52 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 53 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 54 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 55 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 56 OXT PRO A 4 15.666 7.078 1.225 1.00 0.00 O +TER 57 PRO A 4 +END diff --git a/4AA-large/val/DCDV-traj-state0.pdb b/4AA-large/val/DCDV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d13f0bc5361bf60a44b59b6512c919c197a87d49 --- /dev/null +++ b/4AA-large/val/DCDV-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.646 1.442 -0.989 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.496 1.312 0.840 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 23 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 24 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 34 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 35 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 36 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 45 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 46 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 47 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 48 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 49 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 50 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 51 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT VAL A 4 15.667 9.055 0.045 1.00 0.00 O +TER 55 VAL A 4 +END diff --git a/4AA-large/val/DDVE-traj-arrays.npz b/4AA-large/val/DDVE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7793f96397c0ded1e65273041585aa50927097c8 --- /dev/null +++ b/4AA-large/val/DDVE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a3cb74dc851bdc42522a96ba3f8fb0a7effeaf60903f2f33d00d2d8c0da9ed15 +size 974553137 diff --git a/4AA-large/val/DDVE-traj-state0.pdb b/4AA-large/val/DDVE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4487a11f761cd833653e26fe083daac4002d844d --- /dev/null +++ b/4AA-large/val/DDVE-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.642 1.448 -0.987 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.493 1.312 0.837 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 23 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 24 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 25 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 51 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 52 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 53 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 54 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 55 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 56 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT GLU A 4 15.666 9.052 0.061 1.00 0.00 O +TER 59 GLU A 4 +END diff --git a/4AA-large/val/DEQK-traj-arrays.npz b/4AA-large/val/DEQK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dafddd8c5f97b77fa688cef20b12a15e52322e3d --- /dev/null +++ b/4AA-large/val/DEQK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6ff1a9cb563ed9e26aa34b323dfa7b6f4d53d5d5bd0e5934375c0cff9083558b +size 1157715956 diff --git a/4AA-large/val/DEQK-traj-state0.pdb b/4AA-large/val/DEQK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..844efa131d2d5f64a6573db96531e2061cfd9d21 --- /dev/null +++ b/4AA-large/val/DEQK-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.497 1.311 0.840 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.639 1.447 -0.985 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 25 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 26 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 27 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 28 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 41 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 42 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 43 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 44 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 45 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 57 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 58 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 59 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 60 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 61 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 62 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 63 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 64 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 65 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 66 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 67 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT LYS A 4 15.666 9.052 0.044 1.00 0.00 O +TER 70 LYS A 4 +END diff --git a/4AA-large/val/DGAS-traj-arrays.npz b/4AA-large/val/DGAS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..26d349b94eaa5f2ffa0ba795bf2a2630533cbc5a --- /dev/null +++ b/4AA-large/val/DGAS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:56aed379a8802d10f1dd472533709b6ffafb8a83dfe4528e5dcaf7e233fb639f +size 724323642 diff --git a/4AA-large/val/DGAS-traj-state0.pdb b/4AA-large/val/DGAS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1200b48f0739edd7663f07fd9416b7a67a3635f4 --- /dev/null +++ b/4AA-large/val/DGAS-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.647 1.451 -0.991 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.309 0.838 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 20 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 21 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 22 N ALA A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 23 H ALA A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 24 CA ALA A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 25 HA ALA A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 26 CB ALA A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 30 C ALA A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 31 O ALA A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 32 N SER A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 33 H SER A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 34 CA SER A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 35 HA SER A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 36 CB SER A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 37 HB2 SER A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 38 HB3 SER A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 39 OG SER A 4 15.770 7.086 -1.197 1.00 0.00 O +ATOM 40 HG SER A 4 16.121 6.642 -1.973 1.00 0.00 H +ATOM 41 C SER A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 42 O SER A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 43 OXT SER A 4 15.601 9.144 0.051 1.00 0.00 O +TER 44 SER A 4 +END diff --git a/4AA-large/val/DGKD-traj-arrays.npz b/4AA-large/val/DGKD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fbe66123130a327059ca582d1e66e4a1a5d83b95 --- /dev/null +++ b/4AA-large/val/DGKD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cdc80f0da1e77fe19d8713f8c38b460d61e37c56c07ae70a18e428f485c7788f +size 940262432 diff --git a/4AA-large/val/DGKD-traj-state0.pdb b/4AA-large/val/DGKD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..99f27c222ce649864872f40f3d66cfcdb88c663c --- /dev/null +++ b/4AA-large/val/DGKD-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.488 1.316 0.833 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.648 1.445 -0.992 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 20 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 21 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 22 N LYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 23 H LYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 24 CA LYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 25 HA LYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 26 CB LYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 27 HB2 LYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 28 HB3 LYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 29 CG LYS A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 30 HG2 LYS A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 31 HG3 LYS A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 32 CD LYS A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 33 HD2 LYS A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 34 HD3 LYS A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 35 CE LYS A 3 10.681 11.050 2.389 1.00 0.00 C +ATOM 36 HE2 LYS A 3 11.763 10.916 2.380 1.00 0.00 H +ATOM 37 HE3 LYS A 3 10.374 11.585 1.491 1.00 0.00 H +ATOM 38 NZ LYS A 3 10.293 11.824 3.577 1.00 0.00 N +ATOM 39 HZ1 LYS A 3 10.578 11.328 4.410 1.00 0.00 H +ATOM 40 HZ2 LYS A 3 10.744 12.727 3.552 1.00 0.00 H +ATOM 41 HZ3 LYS A 3 9.291 11.948 3.585 1.00 0.00 H +ATOM 42 C LYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 43 O LYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 44 N ASP A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 45 H ASP A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 46 CA ASP A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 47 HA ASP A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 48 CB ASP A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 49 HB2 ASP A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 50 HB3 ASP A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 51 CG ASP A 4 15.867 7.088 -1.195 1.00 0.00 C +ATOM 52 OD1 ASP A 4 16.455 6.133 -0.620 1.00 0.00 O +ATOM 53 OD2 ASP A 4 16.431 8.074 -1.741 1.00 0.00 O +ATOM 54 C ASP A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 55 O ASP A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 56 OXT ASP A 4 15.600 9.157 0.077 1.00 0.00 O +TER 57 ASP A 4 +END diff --git a/4AA-large/val/DHPT-traj-arrays.npz b/4AA-large/val/DHPT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f02a596076cac4f907d1e206a534bd53916f72be --- /dev/null +++ b/4AA-large/val/DHPT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:54e1760629e432b741654a349975ed5f190b704494fa734a9a50248fe367522d +size 1008420104 diff --git a/4AA-large/val/DHPT-traj-state0.pdb b/4AA-large/val/DHPT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..744148db01114c005615fa59c5ff17d5e2f125be --- /dev/null +++ b/4AA-large/val/DHPT-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.642 1.446 -0.987 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.493 1.313 0.836 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 23 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 24 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 25 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 26 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 27 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 28 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 29 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 30 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 34 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 35 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 36 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 37 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 38 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 39 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 40 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 41 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 42 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 43 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 44 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 45 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 46 N THR A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 47 H THR A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 48 CA THR A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 49 HA THR A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 50 CB THR A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 51 HB THR A 4 8.480 10.521 -3.491 1.00 0.00 H +ATOM 52 CG2 THR A 4 7.812 8.615 -2.753 1.00 0.00 C +ATOM 53 HG21 THR A 4 7.979 7.978 -1.885 1.00 0.00 H +ATOM 54 HG22 THR A 4 6.756 8.880 -2.811 1.00 0.00 H +ATOM 55 HG23 THR A 4 8.102 8.080 -3.657 1.00 0.00 H +ATOM 56 OG1 THR A 4 8.267 10.586 -1.436 1.00 0.00 O +ATOM 57 HG1 THR A 4 7.337 10.819 -1.487 1.00 0.00 H +ATOM 58 C THR A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 59 O THR A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 60 OXT THR A 4 10.682 11.504 -3.518 1.00 0.00 O +TER 61 THR A 4 +END diff --git a/4AA-large/val/DIGA-traj-arrays.npz b/4AA-large/val/DIGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d25ee02ea9d3c0a7ba9f78fb7ef73413badca402 --- /dev/null +++ b/4AA-large/val/DIGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6e7c35fdffbf339ec769795dede821f2b7d813527a43f28c071dcedcd22eeeb3 +size 858384754 diff --git a/4AA-large/val/DIGA-traj-state0.pdb b/4AA-large/val/DIGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..39c8ca3154d3a552ef2a16986c73289db4bcd47d --- /dev/null +++ b/4AA-large/val/DIGA-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.499 1.309 0.842 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.638 1.445 -0.984 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 20 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 21 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 22 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 23 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 24 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 25 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 26 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 27 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 28 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 29 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 30 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 31 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 32 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 39 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 40 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 41 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 42 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 43 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 44 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 45 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 49 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 50 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 51 OXT ALA A 4 15.694 8.963 0.022 1.00 0.00 O +TER 52 ALA A 4 +END diff --git a/4AA-large/val/DKPL-traj-arrays.npz b/4AA-large/val/DKPL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..41e0ac8e20393773831bea398ad61591fbe959c5 --- /dev/null +++ b/4AA-large/val/DKPL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9963d79906bb2dc77d75226c1d8225b7c657d30a93297800c57023734ad31af5 +size 1175168559 diff --git a/4AA-large/val/DKPL-traj-state0.pdb b/4AA-large/val/DKPL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2a35a161b79459cb78e23dd877a4dd1688868096 --- /dev/null +++ b/4AA-large/val/DKPL-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.489 1.308 0.831 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.645 1.449 -0.989 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 29 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 30 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 31 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 32 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 33 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 34 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 35 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 39 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 40 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 41 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 42 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 43 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 44 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 45 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 46 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 47 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 48 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 49 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 50 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 51 N LEU A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 52 H LEU A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 53 CA LEU A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 54 HA LEU A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 55 CB LEU A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 56 HB2 LEU A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 57 HB3 LEU A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 58 CG LEU A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 59 HG LEU A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 60 CD1 LEU A 4 8.820 10.026 -5.103 1.00 0.00 C +ATOM 61 HD11 LEU A 4 8.222 9.119 -5.197 1.00 0.00 H +ATOM 62 HD12 LEU A 4 8.652 10.663 -5.972 1.00 0.00 H +ATOM 63 HD13 LEU A 4 9.875 9.761 -5.045 1.00 0.00 H +ATOM 64 CD2 LEU A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 65 HD21 LEU A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 66 HD22 LEU A 4 6.768 11.782 -4.787 1.00 0.00 H +ATOM 67 HD23 LEU A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 68 C LEU A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 69 O LEU A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 70 OXT LEU A 4 10.711 11.509 -3.520 1.00 0.00 O +TER 71 LEU A 4 +END diff --git a/4AA-large/val/DLAL-traj-arrays.npz b/4AA-large/val/DLAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ff8b2312c5548a0dd136925c21cbf9ea051abb83 --- /dev/null +++ b/4AA-large/val/DLAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:01875cd474b10cf03c4472c9e83e23cf398e9b60c544662436b618b3be6aed23 +size 1058034129 diff --git a/4AA-large/val/DLAL-traj-state0.pdb b/4AA-large/val/DLAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..346d6548129ccb8ad400693a295b53fae30e612a --- /dev/null +++ b/4AA-large/val/DLAL-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.638 1.447 -0.984 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.494 1.309 0.837 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 25 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 26 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 27 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 28 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 31 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 54 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 55 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 56 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 57 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 58 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 59 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 60 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT LEU A 4 15.666 9.059 0.058 1.00 0.00 O +TER 64 LEU A 4 +END diff --git a/4AA-large/val/DLIA-traj-arrays.npz b/4AA-large/val/DLIA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c2e7bd68412f5839a5d57a2d5ca8cafd8cb89b73 --- /dev/null +++ b/4AA-large/val/DLIA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:834ebb3ed973564243b7e37de69451ece6878dbeedfa69267623a24cdd86e22d +size 1057398104 diff --git a/4AA-large/val/DLIA-traj-state0.pdb b/4AA-large/val/DLIA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..635b858f40b38cc9b7fad5407ef2c4353abed3fe --- /dev/null +++ b/4AA-large/val/DLIA-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.635 1.442 -0.982 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.312 0.839 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 25 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 26 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 27 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 28 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 31 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 39 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 40 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 41 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 42 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 43 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 44 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 45 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 46 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 47 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 48 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 49 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 50 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 51 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ALA A 4 15.666 9.034 0.012 1.00 0.00 O +TER 64 ALA A 4 +END diff --git a/4AA-large/val/DNPQ-traj-state0.pdb b/4AA-large/val/DNPQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..32f07a9aa8aec2237a2fd58ef509e0271adb121e --- /dev/null +++ b/4AA-large/val/DNPQ-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-09 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.494 1.312 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.644 1.446 -0.989 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 23 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 24 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 25 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 26 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 27 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 31 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 32 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 33 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 34 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 35 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 36 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 37 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 38 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 39 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 40 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 41 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 42 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 43 N GLN A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 44 H GLN A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 45 CA GLN A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 46 HA GLN A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 47 CB GLN A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 48 HB2 GLN A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 49 HB3 GLN A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 50 CG GLN A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 51 HG2 GLN A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 52 HG3 GLN A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 53 CD GLN A 4 6.947 11.168 -3.954 1.00 0.00 C +ATOM 54 OE1 GLN A 4 6.128 10.771 -3.129 1.00 0.00 O +ATOM 55 NE2 GLN A 4 6.619 11.951 -4.985 1.00 0.00 N +ATOM 56 HE21 GLN A 4 5.659 12.241 -5.108 1.00 0.00 H +ATOM 57 HE22 GLN A 4 7.331 12.249 -5.636 1.00 0.00 H +ATOM 58 C GLN A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 59 O GLN A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 60 OXT GLN A 4 10.711 11.498 -3.527 1.00 0.00 O +TER 61 GLN A 4 +END diff --git a/4AA-large/val/DNQQ-traj-arrays.npz b/4AA-large/val/DNQQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c263f9122b115ad2f5e7bc940d31dff4f00e046d --- /dev/null +++ b/4AA-large/val/DNQQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:37107a4db97c6ecd71aa62403db6a23787acabdef1fcc310d48872e6b7853466 +size 1057505773 diff --git a/4AA-large/val/DNQQ-traj-state0.pdb b/4AA-large/val/DNQQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c1ef675df1d385514df1f92fbcc71bf9a7a594f3 --- /dev/null +++ b/4AA-large/val/DNQQ-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.495 1.311 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.639 1.453 -0.986 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 23 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 24 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 25 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 26 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 27 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 40 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 41 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 42 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 43 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 44 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 56 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 57 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 58 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 59 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 60 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 61 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT GLN A 4 15.666 9.053 0.047 1.00 0.00 O +TER 64 GLN A 4 +END diff --git a/4AA-large/val/DPAS-traj-arrays.npz b/4AA-large/val/DPAS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c143179311ee5dad20a68dc79bfe89f84d7f2c00 --- /dev/null +++ b/4AA-large/val/DPAS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0496f2b8297efcc46a67273b8bc592ce58709d02f430ef3bd603b6d757506e95 +size 841585576 diff --git a/4AA-large/val/DPAS-traj-state0.pdb b/4AA-large/val/DPAS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c68135cedc9ae753b1258e28f6f9f822860b07f --- /dev/null +++ b/4AA-large/val/DPAS-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.483 1.311 0.827 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.652 1.443 -0.994 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 17 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 18 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 19 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 20 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 21 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 22 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 23 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 24 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 25 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 26 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 27 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 28 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 29 N ALA A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 30 H ALA A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 31 CA ALA A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 32 HA ALA A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 33 CB ALA A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 34 HB1 ALA A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 35 HB2 ALA A 3 10.329 0.627 3.491 1.00 0.00 H +ATOM 36 HB3 ALA A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 37 C ALA A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 38 O ALA A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 39 N SER A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 40 H SER A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 41 CA SER A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 42 HA SER A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 43 CB SER A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 44 HB2 SER A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 45 HB3 SER A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 46 OG SER A 4 15.732 3.706 3.552 1.00 0.00 O +ATOM 47 HG SER A 4 16.034 4.617 3.557 1.00 0.00 H +ATOM 48 C SER A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 49 O SER A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 50 OXT SER A 4 15.657 1.597 4.721 1.00 0.00 O +TER 51 SER A 4 +END diff --git a/4AA-large/val/DQVE-traj-arrays.npz b/4AA-large/val/DQVE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..82ce5ad1af42d07900fe2f940d9f7b2facb0fd81 --- /dev/null +++ b/4AA-large/val/DQVE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c26c4af2efec1505dbb7b21ee8443e263b1d5eeac92d9e02a821ae96fcb36981 +size 1058110724 diff --git a/4AA-large/val/DQVE-traj-state0.pdb b/4AA-large/val/DQVE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..96f6da0827013658f59e4ee5b35f1d61a828748c --- /dev/null +++ b/4AA-large/val/DQVE-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.645 1.448 -0.989 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.310 0.838 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 26 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 27 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 28 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 29 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 30 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 39 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 40 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 41 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 42 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 45 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 58 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 59 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 60 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 61 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT GLU A 4 15.666 9.052 0.061 1.00 0.00 O +TER 64 GLU A 4 +END diff --git a/4AA-large/val/DSGA-traj-arrays.npz b/4AA-large/val/DSGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..be3d7f4919a5b742eaf77bff1aaca960c64fef27 --- /dev/null +++ b/4AA-large/val/DSGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c41fcdfdda6356480a89155a0e8466d3362d3e37039cbce066b893e6a0b011bd +size 724614868 diff --git a/4AA-large/val/DSGA-traj-state0.pdb b/4AA-large/val/DSGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f5acf601b1aa52bc587776f90345405ea1bd26f --- /dev/null +++ b/4AA-large/val/DSGA-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.644 1.442 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.494 1.312 0.838 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 31 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 32 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 33 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 34 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 35 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 36 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 37 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 38 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 39 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 40 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 41 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 42 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 43 OXT ALA A 4 15.694 8.963 0.022 1.00 0.00 O +TER 44 ALA A 4 +END diff --git a/4AA-large/val/DSSG-traj-arrays.npz b/4AA-large/val/DSSG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fa7cd3e4862365baebd3af894e0fd47622e181bd --- /dev/null +++ b/4AA-large/val/DSSG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f675f538a81307db9f43c795775cc131e1a68b6d149a408054d53b3b07bb2db8 +size 741148011 diff --git a/4AA-large/val/DSSG-traj-state0.pdb b/4AA-large/val/DSSG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..382f3414724a08476158cd16c85efd6e3d0f26c2 --- /dev/null +++ b/4AA-large/val/DSSG-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.492 1.309 0.835 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.641 1.448 -0.987 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 34 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 35 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 36 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 37 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 38 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 39 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 40 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 41 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 42 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 43 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 44 OXT GLY A 4 15.647 9.042 -0.005 1.00 0.00 O +TER 45 GLY A 4 +END diff --git a/4AA-large/val/DTFA-traj-state0.pdb b/4AA-large/val/DTFA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..996ae68fef3ed72102367648b3a0245b51e2a67e --- /dev/null +++ b/4AA-large/val/DTFA-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-09 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.628 1.450 -0.978 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.500 1.311 0.844 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 22 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 23 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 24 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 25 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 26 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 27 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 37 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 38 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 39 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 40 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 41 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 42 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 43 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 44 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 45 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 46 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 47 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 56 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ALA A 4 15.666 9.035 -0.017 1.00 0.00 O +TER 60 ALA A 4 +END diff --git a/4AA-large/val/DTSR-traj-arrays.npz b/4AA-large/val/DTSR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0f7a3c09e7b749f67910094962590cfa1aa83fa0 --- /dev/null +++ b/4AA-large/val/DTSR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e74096e22c51a6444a5a84547e346c3fb471aa6ecc88cb199499173e171eaea +size 1074653568 diff --git a/4AA-large/val/DTSR-traj-state0.pdb b/4AA-large/val/DTSR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..54dc77464516e64796ae976c363e66a590b6ea54 --- /dev/null +++ b/4AA-large/val/DTSR-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.629 1.447 -0.979 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.498 1.309 0.842 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 22 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 23 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 24 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 25 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 26 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 27 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 37 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 38 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 48 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 49 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 50 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 51 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 52 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 53 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 54 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 55 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 56 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 57 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 58 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 59 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 60 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 61 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 62 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ARG A 4 15.665 9.051 0.060 1.00 0.00 O +TER 65 ARG A 4 +END diff --git a/4AA-large/val/DVYL-traj-arrays.npz b/4AA-large/val/DVYL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5212a5d9dafb887895cda96912b631f5843901c8 --- /dev/null +++ b/4AA-large/val/DVYL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:922e816e4b0fce7b116b8d32b7b7a38841d742d934c1f6143652dc0f17ad42f6 +size 1190040072 diff --git a/4AA-large/val/DVYL-traj-state0.pdb b/4AA-large/val/DVYL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b05ead438d1972c4a144b8852c3cdea0dd4d1c57 --- /dev/null +++ b/4AA-large/val/DVYL-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.638 1.444 -0.984 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.498 1.310 0.841 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 22 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 23 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 24 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 25 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 28 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 39 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 40 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 41 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 42 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 43 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 44 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 45 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 46 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 47 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 48 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 49 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 50 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 62 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 63 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 64 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 65 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 68 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT LEU A 4 15.668 9.061 0.013 1.00 0.00 O +TER 72 LEU A 4 +END diff --git a/4AA-large/val/EAGV-traj-arrays.npz b/4AA-large/val/EAGV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8e3f4b8e42c1e42266320d72cd98374b1084c92b --- /dev/null +++ b/4AA-large/val/EAGV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8edc2a360e473b1819ddb183dd0b1f49872a412d0c1c0630b66babd363eaeb01 +size 857668158 diff --git a/4AA-large/val/EAGV-traj-state0.pdb b/4AA-large/val/EAGV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0b98726096b36e47d115d8cf63d88063180f2e85 --- /dev/null +++ b/4AA-large/val/EAGV-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.648 1.445 -0.991 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.492 1.305 0.834 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 33 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 34 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 35 N VAL A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 36 H VAL A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 37 CA VAL A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 38 HA VAL A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 39 CB VAL A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 40 HB VAL A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 41 CG1 VAL A 4 13.904 7.632 -2.490 1.00 0.00 C +ATOM 42 HG11 VAL A 4 14.265 8.660 -2.481 1.00 0.00 H +ATOM 43 HG12 VAL A 4 14.290 7.119 -3.371 1.00 0.00 H +ATOM 44 HG13 VAL A 4 12.814 7.630 -2.517 1.00 0.00 H +ATOM 45 CG2 VAL A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 46 HG21 VAL A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 47 HG22 VAL A 4 16.294 6.404 -2.075 1.00 0.00 H +ATOM 48 HG23 VAL A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 49 C VAL A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 50 O VAL A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 51 OXT VAL A 4 15.694 8.980 0.064 1.00 0.00 O +TER 52 VAL A 4 +END diff --git a/4AA-large/val/EECP-traj-arrays.npz b/4AA-large/val/EECP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7e18474f404738fd884ffa5c2712e71aff01451b --- /dev/null +++ b/4AA-large/val/EECP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fc6cbcb8f02f53e993acacf5f20fc97142db3e7aa32d066bbaf59d633ca97aad +size 974405196 diff --git a/4AA-large/val/EECP-traj-state0.pdb b/4AA-large/val/EECP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..880095865d4c7181c1b41092060e766b460cb79d --- /dev/null +++ b/4AA-large/val/EECP-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.501 1.310 0.845 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.638 1.439 -0.984 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 28 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 29 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 30 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 31 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 41 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 42 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 46 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 47 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 48 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 49 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 50 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 51 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 52 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 53 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 54 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 55 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 56 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 57 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 58 OXT PRO A 4 15.666 7.085 1.227 1.00 0.00 O +TER 59 PRO A 4 +END diff --git a/4AA-large/val/EENL-traj-arrays.npz b/4AA-large/val/EENL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dcedca35b091f626ca0a9f0b0adf7e4979786e9b --- /dev/null +++ b/4AA-large/val/EENL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:deb8366e0752d200bd159d2389f1d35d8428520ea15be949fec18df3a232fb93 +size 1107375280 diff --git a/4AA-large/val/EENL-traj-state0.pdb b/4AA-large/val/EENL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..70df1d5ceab2cadbb02ce9fa03bd46c17ebab802 --- /dev/null +++ b/4AA-large/val/EENL-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.490 1.306 0.832 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.641 1.443 -0.986 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 28 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 29 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 30 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 31 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 41 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 42 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 43 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 44 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 45 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 57 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 58 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 59 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 60 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 62 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 63 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LEU A 4 15.666 9.066 0.043 1.00 0.00 O +TER 67 LEU A 4 +END diff --git a/4AA-large/val/EERL-traj-arrays.npz b/4AA-large/val/EERL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ba5748c502ecd4564c33073746e4ac105dc71c13 --- /dev/null +++ b/4AA-large/val/EERL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cc3acf30f2b70bc2ffc6821676d159e46601803d579b07c7330aa53138a84c34 +size 1272857105 diff --git a/4AA-large/val/EERL-traj-state0.pdb b/4AA-large/val/EERL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f428bc56ab68e7d2f2c07b9214c90b34459c556d --- /dev/null +++ b/4AA-large/val/EERL-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.495 1.298 0.835 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.643 1.445 -0.988 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 28 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 29 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 30 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 31 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 47 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 48 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 49 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 50 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 51 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 52 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 53 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 54 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 55 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 65 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 66 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 67 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 68 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 69 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 70 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 71 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 72 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 73 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 74 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT LEU A 4 15.667 9.062 0.034 1.00 0.00 O +TER 77 LEU A 4 +END diff --git a/4AA-large/val/EFLG-traj-arrays.npz b/4AA-large/val/EFLG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..68c761d7b9c3671867ed7c8661396448e428b4f1 --- /dev/null +++ b/4AA-large/val/EFLG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c2d7a4c56b09caa30cc06857ba455a59616daa084ec9ce3a3f5064118ce6e39a +size 1072503181 diff --git a/4AA-large/val/EFLG-traj-state0.pdb b/4AA-large/val/EFLG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef7831ec083ea6d21c1a9460f440de594c838e0f --- /dev/null +++ b/4AA-large/val/EFLG-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.645 1.442 -0.989 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.498 1.312 0.842 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 26 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 27 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 28 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 29 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 30 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 31 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 32 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 33 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 34 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 35 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 36 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 48 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 49 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 50 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 51 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 53 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 54 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 55 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 62 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 63 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 64 OXT GLY A 4 15.647 9.047 -0.009 1.00 0.00 O +TER 65 GLY A 4 +END diff --git a/4AA-large/val/EGHA-traj-arrays.npz b/4AA-large/val/EGHA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7a5efdbb62fa99a5191c6051fcd91ab345347b1a --- /dev/null +++ b/4AA-large/val/EGHA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6cb6adb4e6e49c2cb1abe7382cd631e15f96067b31faca8f98b0f6e5f095528a +size 873415920 diff --git a/4AA-large/val/EGHA-traj-state0.pdb b/4AA-large/val/EGHA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..be524ed83cc22261edd77d8a787911bba00df6a2 --- /dev/null +++ b/4AA-large/val/EGHA-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.304 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.649 1.446 -0.992 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 23 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 24 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 25 N HIS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 26 H HIS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 27 CA HIS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 28 HA HIS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 29 CB HIS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 30 HB2 HIS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 31 HB3 HIS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 32 CG HIS A 3 10.330 8.898 1.321 1.00 0.00 C +ATOM 33 ND1 HIS A 3 10.062 9.754 2.383 1.00 0.00 N +ATOM 34 CE1 HIS A 3 10.730 10.874 2.183 1.00 0.00 C +ATOM 35 HE1 HIS A 3 10.658 11.688 2.905 1.00 0.00 H +ATOM 36 NE2 HIS A 3 11.401 10.776 1.062 1.00 0.00 N +ATOM 37 HE2 HIS A 3 11.994 11.497 0.677 1.00 0.00 H +ATOM 38 CD2 HIS A 3 11.180 9.561 0.492 1.00 0.00 C +ATOM 39 HD2 HIS A 3 11.662 9.306 -0.451 1.00 0.00 H +ATOM 40 C HIS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 41 O HIS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 42 N ALA A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 43 H ALA A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 44 CA ALA A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 45 HA ALA A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 46 CB ALA A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 50 C ALA A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 51 O ALA A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 52 OXT ALA A 4 15.601 9.134 -0.015 1.00 0.00 O +TER 53 ALA A 4 +END diff --git a/4AA-large/val/EILP-traj-arrays.npz b/4AA-large/val/EILP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b1b9d32e721774d4a11be75671bb09cf97a61e74 --- /dev/null +++ b/4AA-large/val/EILP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:13400a1dc99e15054104a6ef26efc3eedde1c8e789773976bdcaaf38980efaa1 +size 1173561053 diff --git a/4AA-large/val/EILP-traj-state0.pdb b/4AA-large/val/EILP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1a82e6803ed88c8539f4466f2805e81e646f41c1 --- /dev/null +++ b/4AA-large/val/EILP-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.496 1.304 0.838 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.638 1.444 -0.984 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 23 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 24 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 25 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 26 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 27 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 28 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 29 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 30 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 31 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 32 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 33 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 34 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 35 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 47 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 48 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 49 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 50 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 53 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 58 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 59 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 60 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 61 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 62 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 63 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 64 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 65 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 66 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 67 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 68 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 69 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 70 OXT PRO A 4 15.666 7.082 1.226 1.00 0.00 O +TER 71 PRO A 4 +END diff --git a/4AA-large/val/EITL-traj-arrays.npz b/4AA-large/val/EITL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b0469e90c9d4ed7970f537383264becc793ceb3e --- /dev/null +++ b/4AA-large/val/EITL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1091b3de4c89641d9a48178a272cf46cf16cac30ee8743a5a61731259e317895 +size 1174277520 diff --git a/4AA-large/val/EITL-traj-state0.pdb b/4AA-large/val/EITL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7823152fd21d9260bebd49dc54776f8cf5438a9e --- /dev/null +++ b/4AA-large/val/EITL-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.300 0.833 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.642 1.439 -0.987 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 23 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 24 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 25 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 26 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 27 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 28 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 29 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 30 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 31 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 32 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 33 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 34 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 35 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 44 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 45 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 46 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 47 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 48 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 49 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 61 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 62 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 63 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 64 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 67 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 68 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT LEU A 4 15.666 9.060 0.057 1.00 0.00 O +TER 71 LEU A 4 +END diff --git a/4AA-large/val/EKAK-traj-state0.pdb b/4AA-large/val/EKAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8c8a1d66ec248c55b1a3bccb81ea97cf518b993b --- /dev/null +++ b/4AA-large/val/EKAK-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.642 1.446 -0.987 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.495 1.298 0.834 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 32 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 33 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 34 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 35 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 36 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 37 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 38 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 47 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 64 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 65 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 66 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 67 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 68 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 69 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 70 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT LYS A 4 15.665 9.049 0.064 1.00 0.00 O +TER 73 LYS A 4 +END diff --git a/4AA-large/val/EKGG-traj-arrays.npz b/4AA-large/val/EKGG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..449f47426eac22f1e92440aed2a1cb66cb6e7ac5 --- /dev/null +++ b/4AA-large/val/EKGG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b111b4865105f38d66bd85077add85a64c61e2d9e35daecf42b118caf2fe4491 +size 908327916 diff --git a/4AA-large/val/EKGG-traj-state0.pdb b/4AA-large/val/EKGG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9face4f7340f65fc78cace2cfbbafeaebd353fc1 --- /dev/null +++ b/4AA-large/val/EKGG-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.491 1.307 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.445 -0.989 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 32 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 33 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 34 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 35 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 36 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 37 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 38 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 45 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 46 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 47 N GLY A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 48 H GLY A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 49 CA GLY A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 50 HA2 GLY A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 51 HA3 GLY A 4 14.200 7.114 -0.890 1.00 0.00 H +ATOM 52 C GLY A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 53 O GLY A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 54 OXT GLY A 4 15.675 8.972 0.000 1.00 0.00 O +TER 55 GLY A 4 +END diff --git a/4AA-large/val/ELDH-traj-arrays.npz b/4AA-large/val/ELDH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..75faa2b23b8a32a4339ad0df13e08e383a916f00 --- /dev/null +++ b/4AA-large/val/ELDH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9e96717610c74bfddf174ae2f619b74a4e3aff9572fc0d760fbcc70d6aa94897 +size 1107296574 diff --git a/4AA-large/val/ELDH-traj-state0.pdb b/4AA-large/val/ELDH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..714190a3012eadbf927460be520f86840658980f --- /dev/null +++ b/4AA-large/val/ELDH-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.308 0.835 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.638 1.445 -0.984 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 28 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 29 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 30 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 31 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 32 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 34 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 45 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 46 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 47 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 57 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 58 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 59 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 60 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 61 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 62 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 63 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 64 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT HIS A 4 15.662 9.065 0.066 1.00 0.00 O +TER 67 HIS A 4 +END diff --git a/4AA-large/val/ELTV-traj-arrays.npz b/4AA-large/val/ELTV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ead79fff3e1240520fbbe0cd5c6d42e2881dc333 --- /dev/null +++ b/4AA-large/val/ELTV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0a7da4f70292f15322d6bcc0ee6b5571bba127a0be6cbdfbfeffe86a7e19ab02 +size 1124120870 diff --git a/4AA-large/val/ELTV-traj-state0.pdb b/4AA-large/val/ELTV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8a5b31b1ab57d70cfe75f529b8177b6c64cda91 --- /dev/null +++ b/4AA-large/val/ELTV-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.645 1.443 -0.989 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.492 1.303 0.833 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 28 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 29 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 30 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 31 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 32 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 34 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 44 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 45 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 46 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 47 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 48 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 49 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 58 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 59 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 60 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 61 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 64 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT VAL A 4 15.666 9.049 0.062 1.00 0.00 O +TER 68 VAL A 4 +END diff --git a/4AA-large/val/ELYN-traj-arrays.npz b/4AA-large/val/ELYN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..40c0371407b49af8f00b86a8797244aa5d01bf0b --- /dev/null +++ b/4AA-large/val/ELYN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b31bdea9d0684c413b3d0f8d54e7d3b1f28acf6ffbc5dc710bce446fb1404c35 +size 1206531224 diff --git a/4AA-large/val/ELYN-traj-state0.pdb b/4AA-large/val/ELYN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7e49fd3aeb316e5be20d32757d7a6155e9739fa9 --- /dev/null +++ b/4AA-large/val/ELYN-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.501 1.297 0.841 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.633 1.445 -0.981 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 28 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 29 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 30 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 31 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 32 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 34 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 45 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 46 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 47 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 48 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 49 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 50 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 51 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 52 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 53 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 54 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 55 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 56 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 66 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 67 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 68 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 69 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 70 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ASN A 4 15.666 9.064 0.025 1.00 0.00 O +TER 73 ASN A 4 +END diff --git a/4AA-large/val/EMVA-traj-arrays.npz b/4AA-large/val/EMVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..26a18ecccd01ef21334c5f8a622a6bb7acbdfd8e --- /dev/null +++ b/4AA-large/val/EMVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a4bc16e11574b96e8a843ab37ef9c5327de28e93eba256f5f8f36c7ffee119fe +size 1022760530 diff --git a/4AA-large/val/EMVA-traj-state0.pdb b/4AA-large/val/EMVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5bc4dc371a355a147cd4d560894172e4024e788d --- /dev/null +++ b/4AA-large/val/EMVA-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.489 1.301 0.830 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.647 1.449 -0.992 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 29 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 30 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 31 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 32 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 33 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 42 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 43 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 44 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 45 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 48 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 58 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ALA A 4 15.666 9.033 0.015 1.00 0.00 O +TER 62 ALA A 4 +END diff --git a/4AA-large/val/ENPV-traj-arrays.npz b/4AA-large/val/ENPV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9cff0669b12f9f8648e4f3cb9b4838e026378cc0 --- /dev/null +++ b/4AA-large/val/ENPV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:52a275ea792e5a385f9e155c709476c977fcd3a6b49930d55fc35049037951ed +size 1041606718 diff --git a/4AA-large/val/ENPV-traj-state0.pdb b/4AA-large/val/ENPV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e51ef0ded76a79bdb39baaa9aff45984fa7ecbd4 --- /dev/null +++ b/4AA-large/val/ENPV-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.302 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.644 1.442 -0.988 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 26 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 27 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 28 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 29 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 30 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 34 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 35 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 36 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 37 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 38 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 39 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 40 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 41 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 42 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 43 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 44 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 45 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 46 N VAL A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 47 H VAL A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 48 CA VAL A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 49 HA VAL A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 50 CB VAL A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 51 HB VAL A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 52 CG1 VAL A 4 8.241 10.633 -1.357 1.00 0.00 C +ATOM 53 HG11 VAL A 4 8.839 11.540 -1.264 1.00 0.00 H +ATOM 54 HG12 VAL A 4 7.186 10.898 -1.415 1.00 0.00 H +ATOM 55 HG13 VAL A 4 8.409 9.996 -0.488 1.00 0.00 H +ATOM 56 CG2 VAL A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 57 HG21 VAL A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 58 HG22 VAL A 4 7.358 11.040 -3.896 1.00 0.00 H +ATOM 59 HG23 VAL A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 60 C VAL A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 61 O VAL A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 62 OXT VAL A 4 10.708 11.500 -3.527 1.00 0.00 O +TER 63 VAL A 4 +END diff --git a/4AA-large/val/EPGV-traj-arrays.npz b/4AA-large/val/EPGV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6deccd916b31605817d5a8bf9985bedaabd3d84a --- /dev/null +++ b/4AA-large/val/EPGV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d7301723c7afebec5f23f831ca743f5528bc399208bc1a9d9fb108dd9c5df5e6 +size 924549408 diff --git a/4AA-large/val/EPGV-traj-state0.pdb b/4AA-large/val/EPGV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..063ae23f033515a4ebf292ace659fb7fdd8e1cad --- /dev/null +++ b/4AA-large/val/EPGV-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.648 1.438 -0.991 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.489 1.299 0.830 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 20 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 21 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 22 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 23 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 24 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 25 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 26 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 27 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 28 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 29 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 30 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 31 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 32 N GLY A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 33 H GLY A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 34 CA GLY A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 35 HA2 GLY A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 36 HA3 GLY A 3 9.909 1.488 2.574 1.00 0.00 H +ATOM 37 C GLY A 3 11.670 2.699 2.445 1.00 0.00 C +ATOM 38 O GLY A 3 12.179 3.278 1.488 1.00 0.00 O +ATOM 39 N VAL A 4 12.387 2.176 3.442 1.00 0.00 N +ATOM 40 H VAL A 4 11.923 1.710 4.208 1.00 0.00 H +ATOM 41 CA VAL A 4 13.834 2.254 3.466 1.00 0.00 C +ATOM 42 HA VAL A 4 14.240 1.756 2.586 1.00 0.00 H +ATOM 43 CB VAL A 4 14.306 3.704 3.468 1.00 0.00 C +ATOM 44 HB VAL A 4 13.945 4.205 2.569 1.00 0.00 H +ATOM 45 CG1 VAL A 4 13.758 4.416 4.700 1.00 0.00 C +ATOM 46 HG11 VAL A 4 14.118 3.916 5.599 1.00 0.00 H +ATOM 47 HG12 VAL A 4 14.095 5.453 4.701 1.00 0.00 H +ATOM 48 HG13 VAL A 4 12.668 4.389 4.682 1.00 0.00 H +ATOM 49 CG2 VAL A 4 15.830 3.743 3.494 1.00 0.00 C +ATOM 50 HG21 VAL A 4 16.222 3.234 2.613 1.00 0.00 H +ATOM 51 HG22 VAL A 4 16.168 4.779 3.495 1.00 0.00 H +ATOM 52 HG23 VAL A 4 16.191 3.243 4.393 1.00 0.00 H +ATOM 53 C VAL A 4 14.398 1.581 4.709 1.00 0.00 C +ATOM 54 O VAL A 4 13.647 1.063 5.533 1.00 0.00 O +ATOM 55 OXT VAL A 4 15.686 1.619 4.657 1.00 0.00 O +TER 56 VAL A 4 +END diff --git a/4AA-large/val/EPTL-traj-arrays.npz b/4AA-large/val/EPTL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2cab2a156fcf20977190672e7b995513544de47f --- /dev/null +++ b/4AA-large/val/EPTL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0a0aba09e6b5f5cff83f9754b3d567cfcf2f2de3e0f104dc7ee239923d4066d3 +size 1091456226 diff --git a/4AA-large/val/EPTL-traj-state0.pdb b/4AA-large/val/EPTL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aa6d967f6ba4cdcd46c540336fff982049ff4263 --- /dev/null +++ b/4AA-large/val/EPTL-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.651 1.439 -0.993 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.483 1.301 0.824 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 20 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 21 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 22 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 23 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 24 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 25 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 26 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 27 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 28 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 29 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 30 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 31 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 32 N THR A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 33 H THR A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 34 CA THR A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 35 HA THR A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 36 CB THR A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 37 HB THR A 3 10.329 0.627 3.491 1.00 0.00 H +ATOM 38 CG2 THR A 3 8.325 0.876 2.753 1.00 0.00 C +ATOM 39 HG21 THR A 3 7.829 1.309 1.885 1.00 0.00 H +ATOM 40 HG22 THR A 3 8.093 -0.188 2.811 1.00 0.00 H +ATOM 41 HG23 THR A 3 7.975 1.374 3.657 1.00 0.00 H +ATOM 42 OG1 THR A 3 10.293 0.407 1.436 1.00 0.00 O +ATOM 43 HG1 THR A 3 10.088 -0.530 1.487 1.00 0.00 H +ATOM 44 C THR A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 45 O THR A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 46 N LEU A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 47 H LEU A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 48 CA LEU A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 49 HA LEU A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 50 CB LEU A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 51 HB2 LEU A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 52 HB3 LEU A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 53 CG LEU A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 54 HG LEU A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 55 CD1 LEU A 4 16.383 2.994 2.328 1.00 0.00 C +ATOM 56 HD11 LEU A 4 16.035 3.496 1.425 1.00 0.00 H +ATOM 57 HD12 LEU A 4 17.473 3.015 2.358 1.00 0.00 H +ATOM 58 HD13 LEU A 4 16.040 1.959 2.322 1.00 0.00 H +ATOM 59 CD2 LEU A 4 16.307 5.155 3.562 1.00 0.00 C +ATOM 60 HD21 LEU A 4 15.910 5.666 4.439 1.00 0.00 H +ATOM 61 HD22 LEU A 4 17.396 5.177 3.592 1.00 0.00 H +ATOM 62 HD23 LEU A 4 15.959 5.659 2.660 1.00 0.00 H +ATOM 63 C LEU A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 64 O LEU A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 65 OXT LEU A 4 15.657 1.585 4.730 1.00 0.00 O +TER 66 LEU A 4 +END diff --git a/4AA-large/val/ESVN-traj-arrays.npz b/4AA-large/val/ESVN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b60254023f9c89bb22e0eef650f32371d37a6ba6 --- /dev/null +++ b/4AA-large/val/ESVN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:56dba488f2a4f01bef0938f3722f03a517582a35cfdbe0a2a1fa955f2acaa668 +size 990620167 diff --git a/4AA-large/val/ESVN-traj-state0.pdb b/4AA-large/val/ESVN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..258bec4b1e301507768129efbd163cbc4a5eb878 --- /dev/null +++ b/4AA-large/val/ESVN-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.490 1.304 0.832 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.647 1.444 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 36 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 37 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 38 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 39 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 42 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 53 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 54 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 55 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 56 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 57 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ASN A 4 15.664 9.064 0.064 1.00 0.00 O +TER 60 ASN A 4 +END diff --git a/4AA-large/val/ESWD-traj-arrays.npz b/4AA-large/val/ESWD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..85fb50523d96e88ec16593e047b07470be8190ac --- /dev/null +++ b/4AA-large/val/ESWD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b607c0b7f5d652e1776e7b3c35c427628d3b0e832983c649832e1b99c67456de +size 1089787935 diff --git a/4AA-large/val/ESWD-traj-state0.pdb b/4AA-large/val/ESWD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b451fae7361feb773864c495b75798c1ff62d011 --- /dev/null +++ b/4AA-large/val/ESWD-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.648 1.442 -0.992 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.490 1.303 0.832 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 37 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 38 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 39 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 40 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 41 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 42 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 43 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 44 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 45 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 46 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 47 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 48 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 49 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 50 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 51 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 61 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 62 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 63 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ASP A 4 15.665 9.056 0.097 1.00 0.00 O +TER 66 ASP A 4 +END diff --git a/4AA-large/val/ETGN-traj-arrays.npz b/4AA-large/val/ETGN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3e8d260a8cb3e35f69c2a731370ff943968b7283 --- /dev/null +++ b/4AA-large/val/ETGN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb3f77e85e49605026c90939125af7c08633e10042f84f4c22d72eda4bc3c9f5 +size 891130911 diff --git a/4AA-large/val/ETGN-traj-state0.pdb b/4AA-large/val/ETGN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4567aa6ba9af06480314852e047f1c4a4c1b3c46 --- /dev/null +++ b/4AA-large/val/ETGN-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.498 1.301 0.839 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.630 1.447 -0.979 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 25 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 26 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 27 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 28 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 29 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 30 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 37 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 38 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 39 N ASN A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 40 H ASN A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 41 CA ASN A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 42 HA ASN A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 43 CB ASN A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 44 HB2 ASN A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 45 HB3 ASN A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 46 CG ASN A 4 15.905 6.896 -1.232 1.00 0.00 C +ATOM 47 OD1 ASN A 4 16.535 7.417 -0.315 1.00 0.00 O +ATOM 48 ND2 ASN A 4 16.495 6.292 -2.266 1.00 0.00 N +ATOM 49 HD21 ASN A 4 17.503 6.251 -2.315 1.00 0.00 H +ATOM 50 HD22 ASN A 4 15.931 5.878 -2.994 1.00 0.00 H +ATOM 51 C ASN A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 52 O ASN A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 53 OXT ASN A 4 15.692 8.993 0.071 1.00 0.00 O +TER 54 ASN A 4 +END diff --git a/4AA-large/val/ETNA-traj-arrays.npz b/4AA-large/val/ETNA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..626fbb45812791b57194648dc4fbba58e67e422e --- /dev/null +++ b/4AA-large/val/ETNA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9cdb86399d0a58be930dab526a1a9f610670a7cd31c0ece8535f7a266bfb57bb +size 940535194 diff --git a/4AA-large/val/ETNA-traj-state0.pdb b/4AA-large/val/ETNA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e600e91e6ac774b95fbdd33efb51ea7a3344d99 --- /dev/null +++ b/4AA-large/val/ETNA-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.630 1.446 -0.979 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.499 1.304 0.841 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 25 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 26 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 27 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 28 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 29 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 30 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 40 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 41 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 42 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 43 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 44 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 53 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT ALA A 4 15.666 9.037 0.007 1.00 0.00 O +TER 57 ALA A 4 +END diff --git a/4AA-large/val/ETSS-traj-arrays.npz b/4AA-large/val/ETSS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d4a1af5a27304f4f3990dc0223af705ea1508435 --- /dev/null +++ b/4AA-large/val/ETSS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:831892f3fcc5fb784660ba9dace6c007a0e66cd0c0f63ad5fd1dbd8374c1b934 +size 905824186 diff --git a/4AA-large/val/ETSS-traj-state0.pdb b/4AA-large/val/ETSS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1795afd01100dbefa5fbc9f85d4dcc1e9ab27fe7 --- /dev/null +++ b/4AA-large/val/ETSS-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-09 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.632 1.444 -0.980 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.494 1.303 0.836 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 25 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 26 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 27 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 28 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 29 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 30 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 40 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 41 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 51 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 52 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT SER A 4 15.666 9.048 0.046 1.00 0.00 O +TER 55 SER A 4 +END diff --git a/4AA-large/val/EVQV-traj-arrays.npz b/4AA-large/val/EVQV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..244cc1b241a7ee524d862512198a5bcaac037165 --- /dev/null +++ b/4AA-large/val/EVQV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5e862b513387acccaaea2504a5c90ebbd6415a1261dba86c0f598d2a75b66852 +size 1123403420 diff --git a/4AA-large/val/EVQV-traj-state0.pdb b/4AA-large/val/EVQV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7a7e34b569a0a5adfa17d7422bb6d96c46d78d8d --- /dev/null +++ b/4AA-large/val/EVQV-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.495 1.298 0.835 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.640 1.441 -0.986 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 25 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 26 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 27 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 28 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 29 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 31 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 45 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 46 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 47 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 48 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 49 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 58 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 59 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 60 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 61 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 64 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT VAL A 4 15.667 9.052 0.044 1.00 0.00 O +TER 68 VAL A 4 +END diff --git a/4AA-large/val/EWQG-traj-arrays.npz b/4AA-large/val/EWQG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c7ead4cf0bc8d8db9e1ecdf813ac5151862723d5 --- /dev/null +++ b/4AA-large/val/EWQG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:165b32e7223f425aac921ca368468cef1ed81aeec63be94b07a0bd6b03c3a5d8 +size 1107022397 diff --git a/4AA-large/val/EWQG-traj-state0.pdb b/4AA-large/val/EWQG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3bbb4565482ca8155e1b25342ed52d2885fc4c22 --- /dev/null +++ b/4AA-large/val/EWQG-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.627 1.442 -0.976 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.503 1.309 0.847 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 26 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 27 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 28 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 29 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 30 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 31 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 32 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 33 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 34 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 35 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 36 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 37 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 38 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 39 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 40 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 53 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 54 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 55 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 56 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 57 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 64 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 65 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 66 OXT GLY A 4 15.647 9.046 -0.021 1.00 0.00 O +TER 67 GLY A 4 +END diff --git a/4AA-large/val/EYVK-traj-arrays.npz b/4AA-large/val/EYVK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b37d3f1e16ffe0daa0316bdc8066e604d9c2ddf6 --- /dev/null +++ b/4AA-large/val/EYVK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:870251cfa4a2a62524a791edb5792458dcd0b39a98e401d98d4d22939339cbec +size 1291152658 diff --git a/4AA-large/val/EYVK-traj-state0.pdb b/4AA-large/val/EYVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4b490d4ac62a60d477f7084fc151802d917293cc --- /dev/null +++ b/4AA-large/val/EYVK-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.507 1.283 0.844 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.632 1.441 -0.980 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 26 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 27 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 28 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 29 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 30 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 31 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 32 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 33 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 34 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 35 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 36 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 37 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 46 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 47 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 48 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 49 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 52 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 53 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 68 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 69 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 70 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 71 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 72 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 73 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 74 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 75 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT LYS A 4 15.666 9.052 0.058 1.00 0.00 O +TER 78 LYS A 4 +END diff --git a/4AA-large/val/FAEG-traj-arrays.npz b/4AA-large/val/FAEG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2018c0bda6902e2c08ade24d1ce29a3a1cccf54e --- /dev/null +++ b/4AA-large/val/FAEG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c1e509b386d15c03976a7044343d790f430df7fc50073f443193d3f1fbf4c516 +size 923412208 diff --git a/4AA-large/val/FAEG-traj-state0.pdb b/4AA-large/val/FAEG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..101ae72728e79bc5106269ee7afdcfeccbbc4d87 --- /dev/null +++ b/4AA-large/val/FAEG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.499 1.298 0.839 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.639 1.440 -0.985 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 30 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 42 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 43 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 44 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 45 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 46 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.647 9.043 -0.015 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-large/val/FAGT-traj-arrays.npz b/4AA-large/val/FAGT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5d7b0cab0c607dd47b601befb12f3db9cb4e3925 --- /dev/null +++ b/4AA-large/val/FAGT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0f1eff43bb5983c30ae68d661721727b85099aa7d17c21a83baa2dee761d87ed +size 907480418 diff --git a/4AA-large/val/FAGT-traj-state0.pdb b/4AA-large/val/FAGT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4ec849b19fbfa830f68c1e27e50c0d3589c8e3f1 --- /dev/null +++ b/4AA-large/val/FAGT-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.497 1.305 0.839 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.638 1.443 -0.985 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 30 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 38 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 39 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 40 N THR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 41 H THR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 42 CA THR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 43 HA THR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 44 CB THR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 45 HB THR A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 46 CG2 THR A 4 13.878 5.475 -1.244 1.00 0.00 C +ATOM 47 HG21 THR A 4 12.788 5.473 -1.271 1.00 0.00 H +ATOM 48 HG22 THR A 4 14.264 4.962 -2.125 1.00 0.00 H +ATOM 49 HG23 THR A 4 14.220 4.962 -0.346 1.00 0.00 H +ATOM 50 OG1 THR A 4 13.934 7.587 -2.411 1.00 0.00 O +ATOM 51 HG1 THR A 4 14.274 7.135 -3.187 1.00 0.00 H +ATOM 52 C THR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 53 O THR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 54 OXT THR A 4 15.695 8.970 0.038 1.00 0.00 O +TER 55 THR A 4 +END diff --git a/4AA-large/val/FAKE-traj-arrays.npz b/4AA-large/val/FAKE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1d1c280adf430a6f71f439914a810645b03c0d15 --- /dev/null +++ b/4AA-large/val/FAKE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b19bf38d8fc1e80cfa7e1a6b3efb34f0e0f66801f02ed673f233bbd13aede841 +size 1173440351 diff --git a/4AA-large/val/FAKE-traj-state0.pdb b/4AA-large/val/FAKE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..79331a32036daaad86e58dc950362fb7a662b378 --- /dev/null +++ b/4AA-large/val/FAKE-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.508 1.311 0.851 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.621 1.446 -0.972 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 30 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 47 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 48 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 49 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 50 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 51 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 52 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 53 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 65 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 66 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 67 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 68 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT GLU A 4 15.666 9.053 0.046 1.00 0.00 O +TER 71 GLU A 4 +END diff --git a/4AA-large/val/FIDP-traj-arrays.npz b/4AA-large/val/FIDP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..79f77f6a1cb98078bcb7aa6cdb43522e23575ab3 --- /dev/null +++ b/4AA-large/val/FIDP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1f775277af0729d5048b8e804fed9f6867a408e89c80ef76c959b01b55815117 +size 1140069444 diff --git a/4AA-large/val/FIDP-traj-state0.pdb b/4AA-large/val/FIDP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4ce81fb60732d40adeb75ebb5a38749a201ce208 --- /dev/null +++ b/4AA-large/val/FIDP-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.639 1.449 -0.985 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.490 1.295 0.829 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 28 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 29 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 30 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 31 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 32 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 33 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 34 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 35 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 36 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 37 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 38 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 39 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 40 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 50 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 51 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 52 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 56 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 57 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 58 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 59 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 60 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 61 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 62 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 63 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 64 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 65 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 66 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 67 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 68 OXT PRO A 4 15.666 7.078 1.225 1.00 0.00 O +TER 69 PRO A 4 +END diff --git a/4AA-large/val/FIIL-traj-arrays.npz b/4AA-large/val/FIIL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bd99ae3dbd0663a074f235df5c546d0a6b4d8d80 --- /dev/null +++ b/4AA-large/val/FIIL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9c07918aa727770c2f2becebeabb923eba23d83a2e8a35af764f88bc00534016 +size 1340130198 diff --git a/4AA-large/val/FIIL-traj-state0.pdb b/4AA-large/val/FIIL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c4ee0dc2b258b3e025b378ac91524fbddb9365db --- /dev/null +++ b/4AA-large/val/FIIL-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.634 1.438 -0.981 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.496 1.308 0.839 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 28 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 29 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 30 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 31 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 32 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 33 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 34 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 35 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 36 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 37 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 38 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 39 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 40 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 47 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 48 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 49 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 50 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 51 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 52 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 53 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 54 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 55 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 56 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 57 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 58 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 59 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 69 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 70 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 71 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 72 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 73 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 74 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 75 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 76 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 77 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 78 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT LEU A 4 15.666 9.062 0.048 1.00 0.00 O +TER 81 LEU A 4 +END diff --git a/4AA-large/val/FQDS-traj-arrays.npz b/4AA-large/val/FQDS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3e46cba6f8a31a8c19e7fb63f20233bf10264036 --- /dev/null +++ b/4AA-large/val/FQDS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:667865f435dc5c7bfbab2978e1ccd66010f730059f2a5b9577b90a6a5676c45c +size 1057620360 diff --git a/4AA-large/val/FQDS-traj-state0.pdb b/4AA-large/val/FQDS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9aeaa26f558ca80f736250a2a39daf144334bd2f --- /dev/null +++ b/4AA-large/val/FQDS-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.636 1.450 -0.984 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.499 1.301 0.841 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 34 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 35 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 36 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 37 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 38 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 48 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 49 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 50 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 60 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 61 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT SER A 4 15.666 9.052 0.033 1.00 0.00 O +TER 64 SER A 4 +END diff --git a/4AA-large/val/FSEE-traj-arrays.npz b/4AA-large/val/FSEE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dda7e02d219fdbf263cf13353bc690739d5b4a97 --- /dev/null +++ b/4AA-large/val/FSEE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e5815d3608cd405e74fe70f38d904dac84b6c3fe5eb43f8d036974df24d3694a +size 1073641405 diff --git a/4AA-large/val/FSEE-traj-state0.pdb b/4AA-large/val/FSEE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e41cd376df7c894f1b601bc985d56d4c35338fd7 --- /dev/null +++ b/4AA-large/val/FSEE-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.489 1.310 0.833 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.647 1.439 -0.991 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 31 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 32 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 42 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 43 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 44 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 45 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 46 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 47 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 59 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 60 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 61 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 62 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT GLU A 4 15.666 9.053 0.053 1.00 0.00 O +TER 65 GLU A 4 +END diff --git a/4AA-large/val/FTGK-traj-arrays.npz b/4AA-large/val/FTGK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e74c95e55a315dce1057a92212bc6b7e4d44b8ec --- /dev/null +++ b/4AA-large/val/FTGK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:18b4a24ece26adc587d2fac834d26669f4ee46eb499fdbe989bd225777474557 +size 1108081436 diff --git a/4AA-large/val/FTGK-traj-state0.pdb b/4AA-large/val/FTGK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..964ae814836fd97df4a1c94d53d392a96a4e9792 --- /dev/null +++ b/4AA-large/val/FTGK-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.493 1.304 0.836 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.632 1.450 -0.981 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 30 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 31 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 32 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 33 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 34 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 35 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 42 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 43 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 44 N LYS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 45 H LYS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 46 CA LYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 47 HA LYS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 48 CB LYS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 49 HB2 LYS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 50 HB3 LYS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 51 CG LYS A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 52 HG2 LYS A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 53 HG3 LYS A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 54 CD LYS A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 55 HD2 LYS A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 56 HD3 LYS A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 57 CE LYS A 4 17.972 6.202 -2.389 1.00 0.00 C +ATOM 58 HE2 LYS A 4 18.334 7.231 -2.380 1.00 0.00 H +ATOM 59 HE3 LYS A 4 18.315 5.689 -1.491 1.00 0.00 H +ATOM 60 NZ LYS A 4 18.493 5.510 -3.577 1.00 0.00 N +ATOM 61 HZ1 LYS A 4 18.176 5.986 -4.410 1.00 0.00 H +ATOM 62 HZ2 LYS A 4 19.503 5.512 -3.552 1.00 0.00 H +ATOM 63 HZ3 LYS A 4 18.159 4.557 -3.585 1.00 0.00 H +ATOM 64 C LYS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 65 O LYS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 66 OXT LYS A 4 15.693 8.980 0.064 1.00 0.00 O +TER 67 LYS A 4 +END diff --git a/4AA-large/val/FTIH-traj-arrays.npz b/4AA-large/val/FTIH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7179027d5bf28381960a4b9b67c7a244472ada13 --- /dev/null +++ b/4AA-large/val/FTIH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8606e902a16838946da26093bd83551b3495a15c6ea83843d8fbb8d78e180d37 +size 1223767306 diff --git a/4AA-large/val/FTIH-traj-state0.pdb b/4AA-large/val/FTIH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0add4b5af8062f60ac95a4fcbecab727467eb1c1 --- /dev/null +++ b/4AA-large/val/FTIH-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.627 1.452 -0.977 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.503 1.298 0.844 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 30 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 31 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 32 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 33 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 34 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 35 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 42 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 43 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 44 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 45 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 46 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 47 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 48 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 49 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 50 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 51 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 52 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 53 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 54 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 64 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 65 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 66 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 67 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 68 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 69 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 70 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 71 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT HIS A 4 15.662 9.061 0.075 1.00 0.00 O +TER 74 HIS A 4 +END diff --git a/4AA-large/val/FWRT-traj-arrays.npz b/4AA-large/val/FWRT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5910a98db938b339c8ca02805b8c7bc69327e507 --- /dev/null +++ b/4AA-large/val/FWRT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a7fee780ecaa424de5d2205d261e9902dad6f0ddfbb307d6934331183772e542 +size 1423055779 diff --git a/4AA-large/val/FWRT-traj-state0.pdb b/4AA-large/val/FWRT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d1f6aa3dc0a091b78d9938aed74b3776ca813c11 --- /dev/null +++ b/4AA-large/val/FWRT-traj-state0.pdb @@ -0,0 +1,88 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.644 1.438 -0.988 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.491 1.308 0.833 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 31 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 32 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 33 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 34 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 35 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 36 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 37 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 38 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 39 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 40 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 41 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 42 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 43 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 44 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 45 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 53 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 54 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 55 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 56 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 57 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 58 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 59 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 60 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 61 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 62 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 63 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 64 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 65 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 66 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 67 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 68 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 69 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 70 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 71 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 72 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 73 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 74 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 75 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 76 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 77 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 78 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 79 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 80 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 81 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 82 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 83 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 84 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 85 OXT THR A 4 15.668 9.044 0.014 1.00 0.00 O +TER 86 THR A 4 +END diff --git a/4AA-large/val/GAVH-traj-arrays.npz b/4AA-large/val/GAVH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bef7c62ed6f31c15c245c373b0c437cefa9f55c4 --- /dev/null +++ b/4AA-large/val/GAVH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5870d73394cb1e1aea6a855c7f1b66076d9a0ff34e8240a209b8ffccb82ae3bf +size 890710129 diff --git a/4AA-large/val/GAVH-traj-state0.pdb b/4AA-large/val/GAVH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e5f6379df74188443991fd44989e54edb266d773 --- /dev/null +++ b/4AA-large/val/GAVH-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.583 1.432 0.940 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.559 1.434 -0.921 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ALA A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ALA A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ALA A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ALA A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ALA A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB1 ALA A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 16 HB2 ALA A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 17 HB3 ALA A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 18 C ALA A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 19 O ALA A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 20 N VAL A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 21 H VAL A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 22 CA VAL A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 23 HA VAL A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 24 CB VAL A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 25 HB VAL A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 3 10.236 6.663 2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 3 11.314 6.502 2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 3 9.962 7.243 3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 3 9.726 5.700 2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 3 10.265 9.350 2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 34 C VAL A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 35 O VAL A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 36 N HIS A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 37 H HIS A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 38 CA HIS A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 39 HA HIS A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 40 CB HIS A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 41 HB2 HIS A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 42 HB3 HIS A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 43 CG HIS A 4 15.935 6.769 -1.321 1.00 0.00 C +ATOM 44 ND1 HIS A 4 16.582 6.148 -2.383 1.00 0.00 N +ATOM 45 CE1 HIS A 4 17.883 6.247 -2.183 1.00 0.00 C +ATOM 46 HE1 HIS A 4 18.580 5.822 -2.905 1.00 0.00 H +ATOM 47 NE2 HIS A 4 18.094 6.892 -1.062 1.00 0.00 N +ATOM 48 HE2 HIS A 4 19.004 7.103 -0.677 1.00 0.00 H +ATOM 49 CD2 HIS A 4 16.907 7.235 -0.492 1.00 0.00 C +ATOM 50 HD2 HIS A 4 16.893 7.780 0.451 1.00 0.00 H +ATOM 51 C HIS A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 52 O HIS A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 53 OXT HIS A 4 15.737 8.917 0.079 1.00 0.00 O +TER 54 HIS A 4 +END diff --git a/4AA-large/val/GAVQ-traj-arrays.npz b/4AA-large/val/GAVQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a6fa5647b6429fd10b53a3d65ef5d6753120fa9e --- /dev/null +++ b/4AA-large/val/GAVQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9713a60fa895bb60f54e5088428f0ab2c2615f2074eb59bf39062c9ad4308bb1 +size 890803488 diff --git a/4AA-large/val/GAVQ-traj-state0.pdb b/4AA-large/val/GAVQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e40f58d19ec9683be5219ab706b6d1799c41819 --- /dev/null +++ b/4AA-large/val/GAVQ-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.437 -0.928 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.573 1.438 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ALA A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ALA A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ALA A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ALA A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ALA A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB1 ALA A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 16 HB2 ALA A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 17 HB3 ALA A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 18 C ALA A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 19 O ALA A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 20 N VAL A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 21 H VAL A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 22 CA VAL A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 23 HA VAL A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 24 CB VAL A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 25 HB VAL A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 3 10.236 6.663 2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 3 11.314 6.502 2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 3 9.962 7.243 3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 3 9.726 5.700 2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 3 10.265 9.350 2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 34 C VAL A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 35 O VAL A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 36 N GLN A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 37 H GLN A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 38 CA GLN A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 39 HA GLN A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 40 CB GLN A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 41 HB2 GLN A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 42 HB3 GLN A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 43 CG GLN A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 44 HG2 GLN A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 45 HG3 GLN A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 46 CD GLN A 4 16.534 6.132 -2.410 1.00 0.00 C +ATOM 47 OE1 GLN A 4 15.792 5.649 -3.263 1.00 0.00 O +ATOM 48 NE2 GLN A 4 17.865 6.071 -2.488 1.00 0.00 N +ATOM 49 HE21 GLN A 4 18.301 5.612 -3.275 1.00 0.00 H +ATOM 50 HE22 GLN A 4 18.430 6.484 -1.760 1.00 0.00 H +ATOM 51 C GLN A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 52 O GLN A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 53 OXT GLN A 4 15.741 8.908 0.060 1.00 0.00 O +TER 54 GLN A 4 +END diff --git a/4AA-large/val/GDLD-traj-arrays.npz b/4AA-large/val/GDLD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..48ff8fc2556c8d93fe705c84783973b6b5a6f908 --- /dev/null +++ b/4AA-large/val/GDLD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:85694168f90086dfecb13bed12ab57aefe562a5c477b036589dd842865f34673 +size 890945496 diff --git a/4AA-large/val/GDLD-traj-state0.pdb b/4AA-large/val/GDLD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..36d68325bde9e4e0e8683e9c16f1aff1d5221b22 --- /dev/null +++ b/4AA-large/val/GDLD-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.562 1.426 -0.922 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.584 1.447 0.942 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASP A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASP A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASP A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASP A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASP A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASP A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASP A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASP A 2 9.719 3.079 -1.195 1.00 0.00 C +ATOM 18 OD1 ASP A 2 10.283 2.109 -0.620 1.00 0.00 O +ATOM 19 OD2 ASP A 2 10.306 4.050 -1.741 1.00 0.00 O +ATOM 20 C ASP A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 21 O ASP A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 22 N LEU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 23 H LEU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 24 CA LEU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 25 HA LEU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 26 CB LEU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 29 CG LEU A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 30 HG LEU A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 3 10.127 9.527 -0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 3 9.048 9.687 -0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 3 10.636 10.490 -0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 3 10.400 8.946 -0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 3 10.665 10.544 2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 39 C LEU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 40 O LEU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 41 N ASP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 42 H ASP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 43 CA ASP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 44 HA ASP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 45 CB ASP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 46 HB2 ASP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 47 HB3 ASP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 48 CG ASP A 4 15.956 6.841 -1.195 1.00 0.00 C +ATOM 49 OD1 ASP A 4 16.520 5.872 -0.620 1.00 0.00 O +ATOM 50 OD2 ASP A 4 16.544 7.813 -1.741 1.00 0.00 O +ATOM 51 C ASP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 52 O ASP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 53 OXT ASP A 4 15.739 8.918 0.089 1.00 0.00 O +TER 54 ASP A 4 +END diff --git a/4AA-large/val/GDNV-traj-arrays.npz b/4AA-large/val/GDNV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..93e3eba33391049b9ec9071ebe8995ced6b21a7b --- /dev/null +++ b/4AA-large/val/GDNV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e2202efd28c8f670e7520439795723ac9b98f532f9bddff52fac14ae3dc85233 +size 872362326 diff --git a/4AA-large/val/GDNV-traj-state0.pdb b/4AA-large/val/GDNV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3ad73a819f37aaeb71595e4f6ee53f4a43171d4b --- /dev/null +++ b/4AA-large/val/GDNV-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.580 1.432 0.937 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.559 1.430 -0.921 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASP A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASP A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASP A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASP A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASP A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASP A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASP A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASP A 2 9.719 3.079 -1.195 1.00 0.00 C +ATOM 18 OD1 ASP A 2 10.283 2.109 -0.620 1.00 0.00 O +ATOM 19 OD2 ASP A 2 10.306 4.050 -1.741 1.00 0.00 O +ATOM 20 C ASP A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 21 O ASP A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 22 N ASN A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 23 H ASN A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 24 CA ASN A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 25 HA ASN A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 26 CB ASN A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 27 HB2 ASN A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 28 HB3 ASN A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 29 CG ASN A 3 10.518 8.776 1.232 1.00 0.00 C +ATOM 30 OD1 ASN A 3 11.273 9.090 0.315 1.00 0.00 O +ATOM 31 ND2 ASN A 3 10.259 9.580 2.266 1.00 0.00 N +ATOM 32 HD21 ASN A 3 10.693 10.491 2.315 1.00 0.00 H +ATOM 33 HD22 ASN A 3 9.630 9.274 2.994 1.00 0.00 H +ATOM 34 C ASN A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 35 O ASN A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 36 N VAL A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 37 H VAL A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 38 CA VAL A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 39 HA VAL A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 40 CB VAL A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 41 HB VAL A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 42 CG1 VAL A 4 13.951 7.556 -2.490 1.00 0.00 C +ATOM 43 HG11 VAL A 4 14.312 8.585 -2.481 1.00 0.00 H +ATOM 44 HG12 VAL A 4 14.336 7.043 -3.371 1.00 0.00 H +ATOM 45 HG13 VAL A 4 12.861 7.554 -2.517 1.00 0.00 H +ATOM 46 CG2 VAL A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 47 HG21 VAL A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 48 HG22 VAL A 4 16.341 6.328 -2.075 1.00 0.00 H +ATOM 49 HG23 VAL A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 50 C VAL A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 51 O VAL A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 52 OXT VAL A 4 15.742 8.911 0.049 1.00 0.00 O +TER 53 VAL A 4 +END diff --git a/4AA-large/val/GDPK-traj-arrays.npz b/4AA-large/val/GDPK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..38a2a75271290af1acd77ac3ebcdbe46b0875af7 --- /dev/null +++ b/4AA-large/val/GDPK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:99564e30909343b4392c191b80f013f67996e7a6a6b86798c35014c0fa8ff644 +size 974728789 diff --git a/4AA-large/val/GDPK-traj-state0.pdb b/4AA-large/val/GDPK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6ce3b2149384c15c5c9a15830104330052fadcf2 --- /dev/null +++ b/4AA-large/val/GDPK-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.568 1.438 -0.928 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.443 0.935 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASP A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASP A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASP A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASP A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASP A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASP A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASP A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASP A 2 9.719 3.079 -1.195 1.00 0.00 C +ATOM 18 OD1 ASP A 2 10.283 2.109 -0.620 1.00 0.00 O +ATOM 19 OD2 ASP A 2 10.306 4.050 -1.741 1.00 0.00 O +ATOM 20 C ASP A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 21 O ASP A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 22 N PRO A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 23 CD PRO A 3 10.419 4.150 0.000 1.00 0.00 C +ATOM 24 HD2 PRO A 3 10.505 3.760 -1.014 1.00 0.00 H +ATOM 25 HD3 PRO A 3 9.997 3.382 0.649 1.00 0.00 H +ATOM 26 CG PRO A 3 11.717 4.690 0.522 1.00 0.00 C +ATOM 27 HG2 PRO A 3 12.540 4.220 -0.016 1.00 0.00 H +ATOM 28 HG3 PRO A 3 11.809 4.474 1.586 1.00 0.00 H +ATOM 29 CB PRO A 3 11.677 6.179 0.276 1.00 0.00 C +ATOM 30 HB2 PRO A 3 12.301 6.418 -0.586 1.00 0.00 H +ATOM 31 HB3 PRO A 3 12.058 6.699 1.155 1.00 0.00 H +ATOM 32 CA PRO A 3 10.208 6.610 0.000 1.00 0.00 C +ATOM 33 HA PRO A 3 9.949 7.190 0.886 1.00 0.00 H +ATOM 34 C PRO A 3 9.854 7.406 -1.248 1.00 0.00 C +ATOM 35 O PRO A 3 9.049 6.961 -2.064 1.00 0.00 O +ATOM 36 N LYS A 4 10.458 8.587 -1.396 1.00 0.00 N +ATOM 37 H LYS A 4 11.113 8.910 -0.698 1.00 0.00 H +ATOM 38 CA LYS A 4 10.206 9.438 -2.541 1.00 0.00 C +ATOM 39 HA LYS A 4 10.477 8.909 -3.455 1.00 0.00 H +ATOM 40 CB LYS A 4 8.734 9.827 -2.622 1.00 0.00 C +ATOM 41 HB2 LYS A 4 8.125 8.927 -2.716 1.00 0.00 H +ATOM 42 HB3 LYS A 4 8.449 10.365 -1.718 1.00 0.00 H +ATOM 43 CG LYS A 4 8.510 10.720 -3.838 1.00 0.00 C +ATOM 44 HG2 LYS A 4 9.118 11.620 -3.745 1.00 0.00 H +ATOM 45 HG3 LYS A 4 8.794 10.182 -4.742 1.00 0.00 H +ATOM 46 CD LYS A 4 7.037 11.109 -3.919 1.00 0.00 C +ATOM 47 HD2 LYS A 4 6.428 10.210 -4.012 1.00 0.00 H +ATOM 48 HD3 LYS A 4 6.753 11.647 -3.015 1.00 0.00 H +ATOM 49 CE LYS A 4 6.814 12.002 -5.134 1.00 0.00 C +ATOM 50 HE2 LYS A 4 7.422 12.902 -5.041 1.00 0.00 H +ATOM 51 HE3 LYS A 4 7.098 11.464 -6.039 1.00 0.00 H +ATOM 52 NZ LYS A 4 5.394 12.377 -5.212 1.00 0.00 N +ATOM 53 HZ1 LYS A 4 5.131 12.876 -4.375 1.00 0.00 H +ATOM 54 HZ2 LYS A 4 5.246 12.969 -6.017 1.00 0.00 H +ATOM 55 HZ3 LYS A 4 4.831 11.543 -5.299 1.00 0.00 H +ATOM 56 C LYS A 4 11.022 10.720 -2.461 1.00 0.00 C +ATOM 57 O LYS A 4 11.773 10.923 -1.510 1.00 0.00 O +ATOM 58 OXT LYS A 4 10.815 11.415 -3.526 1.00 0.00 O +TER 59 LYS A 4 +END diff --git a/4AA-large/val/GDTV-traj-arrays.npz b/4AA-large/val/GDTV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b77ec4ffdc2d1b8f8a85a68cc3aea61efc33aa96 --- /dev/null +++ b/4AA-large/val/GDTV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:edf4411a287b1944dedacbf00f6d46c6b4f513bf3f76d7e70243131c802245a4 +size 874440335 diff --git a/4AA-large/val/GDTV-traj-state0.pdb b/4AA-large/val/GDTV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..46e331df07d940a2dd4a603d0749a54000b84260 --- /dev/null +++ b/4AA-large/val/GDTV-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.581 1.435 0.939 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.571 1.439 -0.930 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASP A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASP A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASP A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASP A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASP A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASP A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASP A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASP A 2 9.719 3.079 -1.195 1.00 0.00 C +ATOM 18 OD1 ASP A 2 10.283 2.109 -0.620 1.00 0.00 O +ATOM 19 OD2 ASP A 2 10.306 4.050 -1.741 1.00 0.00 O +ATOM 20 C ASP A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 21 O ASP A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 22 N THR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 23 H THR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 24 CA THR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 25 HA THR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 26 CB THR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 27 HB THR A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 28 CG2 THR A 3 8.316 7.645 1.244 1.00 0.00 C +ATOM 29 HG21 THR A 3 7.805 6.683 1.271 1.00 0.00 H +ATOM 30 HG22 THR A 3 8.041 8.226 2.125 1.00 0.00 H +ATOM 31 HG23 THR A 3 8.021 8.187 0.346 1.00 0.00 H +ATOM 32 OG1 THR A 3 10.210 6.710 2.411 1.00 0.00 O +ATOM 33 HG1 THR A 3 9.969 7.222 3.187 1.00 0.00 H +ATOM 34 C THR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 35 O THR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 36 N VAL A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 37 H VAL A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 38 CA VAL A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 39 HA VAL A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 40 CB VAL A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 41 HB VAL A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 42 CG1 VAL A 4 13.951 7.556 -2.490 1.00 0.00 C +ATOM 43 HG11 VAL A 4 14.312 8.585 -2.481 1.00 0.00 H +ATOM 44 HG12 VAL A 4 14.336 7.043 -3.371 1.00 0.00 H +ATOM 45 HG13 VAL A 4 12.861 7.554 -2.517 1.00 0.00 H +ATOM 46 CG2 VAL A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 47 HG21 VAL A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 48 HG22 VAL A 4 16.341 6.328 -2.075 1.00 0.00 H +ATOM 49 HG23 VAL A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 50 C VAL A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 51 O VAL A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 52 OXT VAL A 4 15.742 8.905 0.062 1.00 0.00 O +TER 53 VAL A 4 +END diff --git a/4AA-large/val/GEFD-traj-arrays.npz b/4AA-large/val/GEFD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..55b5ac20659bf6cedc784e0e9c22bb6e30abca52 --- /dev/null +++ b/4AA-large/val/GEFD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:75de3d078f5a41c894bc5304960bd21f67e46431ee1567c01605977db0ca002a +size 957399797 diff --git a/4AA-large/val/GEFD-traj-state0.pdb b/4AA-large/val/GEFD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..65c102f7ae9d23776cde28c43732e233a426f428 --- /dev/null +++ b/4AA-large/val/GEFD-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.568 1.441 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.566 1.429 0.926 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLU A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLU A 2 10.063 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLU A 2 10.045 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLU A 2 10.243 2.360 -2.429 1.00 0.00 C +ATOM 21 OE1 GLU A 2 10.459 3.059 -3.454 1.00 0.00 O +ATOM 22 OE2 GLU A 2 10.435 1.118 -2.334 1.00 0.00 O +ATOM 23 C GLU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 24 O GLU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 25 N PHE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 26 H PHE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 27 CA PHE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 28 HA PHE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 29 CB PHE A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 30 HB2 PHE A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 31 HB3 PHE A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 32 CG PHE A 3 10.465 8.786 1.321 1.00 0.00 C +ATOM 33 CD1 PHE A 3 10.186 9.620 2.410 1.00 0.00 C +ATOM 34 HD1 PHE A 3 9.506 9.285 3.193 1.00 0.00 H +ATOM 35 CE1 PHE A 3 10.780 10.885 2.492 1.00 0.00 C +ATOM 36 HE1 PHE A 3 10.563 11.535 3.340 1.00 0.00 H +ATOM 37 CZ PHE A 3 11.653 11.316 1.486 1.00 0.00 C +ATOM 38 HZ PHE A 3 12.115 12.301 1.550 1.00 0.00 H +ATOM 39 CE2 PHE A 3 11.932 10.481 0.397 1.00 0.00 C +ATOM 40 HE2 PHE A 3 12.611 10.816 -0.386 1.00 0.00 H +ATOM 41 CD2 PHE A 3 11.338 9.216 0.315 1.00 0.00 C +ATOM 42 HD2 PHE A 3 11.555 8.566 -0.533 1.00 0.00 H +ATOM 43 C PHE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 44 O PHE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 45 N ASP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 46 H ASP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 47 CA ASP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 48 HA ASP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 49 CB ASP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 50 HB2 ASP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 51 HB3 ASP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 52 CG ASP A 4 15.956 6.841 -1.195 1.00 0.00 C +ATOM 53 OD1 ASP A 4 16.520 5.872 -0.620 1.00 0.00 O +ATOM 54 OD2 ASP A 4 16.544 7.813 -1.741 1.00 0.00 O +ATOM 55 C ASP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 56 O ASP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 57 OXT ASP A 4 15.741 8.917 0.059 1.00 0.00 O +TER 58 ASP A 4 +END diff --git a/4AA-large/val/GEND-traj-arrays.npz b/4AA-large/val/GEND-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9b077455cdc957bb3058ce7827fe9fcfa856eb6d --- /dev/null +++ b/4AA-large/val/GEND-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e502a94c39e780acce66ab8886109bdc3b467879c39f2207499678e893d90290 +size 857827026 diff --git a/4AA-large/val/GEND-traj-state0.pdb b/4AA-large/val/GEND-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ad480ba80355ed3861253e80a48f62dad1ab707b --- /dev/null +++ b/4AA-large/val/GEND-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.566 1.439 -0.926 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.577 1.438 0.936 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLU A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLU A 2 10.063 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLU A 2 10.045 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLU A 2 10.243 2.360 -2.429 1.00 0.00 C +ATOM 21 OE1 GLU A 2 10.459 3.059 -3.454 1.00 0.00 O +ATOM 22 OE2 GLU A 2 10.435 1.118 -2.334 1.00 0.00 O +ATOM 23 C GLU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 24 O GLU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 25 N ASN A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 26 H ASN A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 27 CA ASN A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 28 HA ASN A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 29 CB ASN A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 30 HB2 ASN A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 31 HB3 ASN A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 32 CG ASN A 3 10.518 8.776 1.232 1.00 0.00 C +ATOM 33 OD1 ASN A 3 11.273 9.090 0.315 1.00 0.00 O +ATOM 34 ND2 ASN A 3 10.259 9.580 2.266 1.00 0.00 N +ATOM 35 HD21 ASN A 3 10.693 10.491 2.315 1.00 0.00 H +ATOM 36 HD22 ASN A 3 9.630 9.274 2.994 1.00 0.00 H +ATOM 37 C ASN A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 38 O ASN A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 39 N ASP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 40 H ASP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 41 CA ASP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 42 HA ASP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 43 CB ASP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 44 HB2 ASP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 45 HB3 ASP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 46 CG ASP A 4 15.956 6.841 -1.195 1.00 0.00 C +ATOM 47 OD1 ASP A 4 16.520 5.872 -0.620 1.00 0.00 O +ATOM 48 OD2 ASP A 4 16.544 7.813 -1.741 1.00 0.00 O +ATOM 49 C ASP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 50 O ASP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 51 OXT ASP A 4 15.739 8.919 0.084 1.00 0.00 O +TER 52 ASP A 4 +END diff --git a/4AA-large/val/GEPT-traj-arrays.npz b/4AA-large/val/GEPT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..72c924fc6ec239a507025dbe9216918e4cff4cf3 --- /dev/null +++ b/4AA-large/val/GEPT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7cdf5701c709f0fefccb2655a1c3ad8bacb352248852b13a73d848a45a71ef74 +size 891598072 diff --git a/4AA-large/val/GEPT-traj-state0.pdb b/4AA-large/val/GEPT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f88795c629b4735bc8769c904ae0e1d4f56d6523 --- /dev/null +++ b/4AA-large/val/GEPT-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.432 -0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.436 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLU A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLU A 2 10.063 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLU A 2 10.045 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLU A 2 10.243 2.360 -2.429 1.00 0.00 C +ATOM 21 OE1 GLU A 2 10.459 3.059 -3.454 1.00 0.00 O +ATOM 22 OE2 GLU A 2 10.435 1.118 -2.334 1.00 0.00 O +ATOM 23 C GLU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 24 O GLU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 25 N PRO A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 26 CD PRO A 3 10.419 4.150 0.000 1.00 0.00 C +ATOM 27 HD2 PRO A 3 10.505 3.760 -1.014 1.00 0.00 H +ATOM 28 HD3 PRO A 3 9.997 3.382 0.649 1.00 0.00 H +ATOM 29 CG PRO A 3 11.717 4.690 0.522 1.00 0.00 C +ATOM 30 HG2 PRO A 3 12.540 4.220 -0.016 1.00 0.00 H +ATOM 31 HG3 PRO A 3 11.809 4.474 1.586 1.00 0.00 H +ATOM 32 CB PRO A 3 11.677 6.179 0.276 1.00 0.00 C +ATOM 33 HB2 PRO A 3 12.301 6.418 -0.586 1.00 0.00 H +ATOM 34 HB3 PRO A 3 12.058 6.699 1.155 1.00 0.00 H +ATOM 35 CA PRO A 3 10.208 6.610 0.000 1.00 0.00 C +ATOM 36 HA PRO A 3 9.949 7.190 0.886 1.00 0.00 H +ATOM 37 C PRO A 3 9.854 7.406 -1.248 1.00 0.00 C +ATOM 38 O PRO A 3 9.049 6.961 -2.064 1.00 0.00 O +ATOM 39 N THR A 4 10.458 8.587 -1.396 1.00 0.00 N +ATOM 40 H THR A 4 11.113 8.910 -0.698 1.00 0.00 H +ATOM 41 CA THR A 4 10.206 9.438 -2.541 1.00 0.00 C +ATOM 42 HA THR A 4 10.477 8.909 -3.455 1.00 0.00 H +ATOM 43 CB THR A 4 8.734 9.827 -2.622 1.00 0.00 C +ATOM 44 HB THR A 4 8.573 10.465 -3.491 1.00 0.00 H +ATOM 45 CG2 THR A 4 7.882 8.568 -2.753 1.00 0.00 C +ATOM 46 HG21 THR A 4 8.042 7.929 -1.885 1.00 0.00 H +ATOM 47 HG22 THR A 4 6.830 8.845 -2.811 1.00 0.00 H +ATOM 48 HG23 THR A 4 8.166 8.029 -3.657 1.00 0.00 H +ATOM 49 OG1 THR A 4 8.361 10.533 -1.436 1.00 0.00 O +ATOM 50 HG1 THR A 4 7.434 10.778 -1.487 1.00 0.00 H +ATOM 51 C THR A 4 11.022 10.720 -2.461 1.00 0.00 C +ATOM 52 O THR A 4 11.773 10.923 -1.510 1.00 0.00 O +ATOM 53 OXT THR A 4 10.788 11.421 -3.518 1.00 0.00 O +TER 54 THR A 4 +END diff --git a/4AA-large/val/GGAH-traj-arrays.npz b/4AA-large/val/GGAH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..624d48d228b31659acb7e31e9dddcd5ecbc7fb02 --- /dev/null +++ b/4AA-large/val/GGAH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:52488b5061082cf15039af9d09ed163be4f830725e715b4886b985587eb07647 +size 741024566 diff --git a/4AA-large/val/GGAH-traj-state0.pdb b/4AA-large/val/GGAH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ebbde13b84e62cc15dc4b520823f662f85f815c2 --- /dev/null +++ b/4AA-large/val/GGAH-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.571 1.437 0.931 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.573 1.430 -0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLY A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLY A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLY A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA2 GLY A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 HA3 GLY A 2 8.009 3.276 -0.890 1.00 0.00 H +ATOM 15 C GLY A 2 8.200 5.214 0.000 1.00 0.00 C +ATOM 16 O GLY A 2 7.436 6.177 0.000 1.00 0.00 O +ATOM 17 N ALA A 3 9.529 5.342 0.000 1.00 0.00 N +ATOM 18 H ALA A 3 10.115 4.519 0.000 1.00 0.00 H +ATOM 19 CA ALA A 3 10.173 6.639 0.000 1.00 0.00 C +ATOM 20 HA ALA A 3 9.875 7.194 -0.890 1.00 0.00 H +ATOM 21 CB ALA A 3 9.780 7.448 1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 3 10.080 6.909 2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 3 10.278 8.417 1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 3 8.700 7.595 1.241 1.00 0.00 H +ATOM 25 C ALA A 3 11.688 6.499 0.000 1.00 0.00 C +ATOM 26 O ALA A 3 12.212 5.387 0.000 1.00 0.00 O +ATOM 27 N HIS A 4 12.394 7.632 0.000 1.00 0.00 N +ATOM 28 H HIS A 4 11.918 8.523 0.000 1.00 0.00 H +ATOM 29 CA HIS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 30 HA HIS A 4 14.207 7.119 0.890 1.00 0.00 H +ATOM 31 CB HIS A 4 14.392 6.921 -1.232 1.00 0.00 C +ATOM 32 HB2 HIS A 4 14.044 5.888 -1.241 1.00 0.00 H +ATOM 33 HB3 HIS A 4 14.044 7.429 -2.131 1.00 0.00 H +ATOM 34 CG HIS A 4 15.898 6.870 -1.321 1.00 0.00 C +ATOM 35 ND1 HIS A 4 16.553 6.256 -2.383 1.00 0.00 N +ATOM 36 CE1 HIS A 4 17.853 6.372 -2.183 1.00 0.00 C +ATOM 37 HE1 HIS A 4 18.555 5.955 -2.905 1.00 0.00 H +ATOM 38 NE2 HIS A 4 18.055 7.019 -1.062 1.00 0.00 N +ATOM 39 HE2 HIS A 4 18.962 7.241 -0.677 1.00 0.00 H +ATOM 40 CD2 HIS A 4 16.865 7.348 -0.492 1.00 0.00 C +ATOM 41 HD2 HIS A 4 16.844 7.893 0.451 1.00 0.00 H +ATOM 42 C HIS A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 43 O HIS A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 44 OXT HIS A 4 15.673 9.013 0.085 1.00 0.00 O +TER 45 HIS A 4 +END diff --git a/4AA-large/val/GGSC-traj-state0.pdb b/4AA-large/val/GGSC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d347a9e9cd3a116f41b0265e74628cf0de955d1b --- /dev/null +++ b/4AA-large/val/GGSC-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.574 1.432 -0.932 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.570 1.437 0.930 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLY A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLY A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLY A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA2 GLY A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 HA3 GLY A 2 8.009 3.276 -0.890 1.00 0.00 H +ATOM 15 C GLY A 2 8.200 5.214 0.000 1.00 0.00 C +ATOM 16 O GLY A 2 7.436 6.177 0.000 1.00 0.00 O +ATOM 17 N SER A 3 9.529 5.342 0.000 1.00 0.00 N +ATOM 18 H SER A 3 10.115 4.519 0.000 1.00 0.00 H +ATOM 19 CA SER A 3 10.173 6.639 0.000 1.00 0.00 C +ATOM 20 HA SER A 3 9.875 7.194 -0.890 1.00 0.00 H +ATOM 21 CB SER A 3 9.780 7.448 1.232 1.00 0.00 C +ATOM 22 HB2 SER A 3 8.700 7.595 1.241 1.00 0.00 H +ATOM 23 HB3 SER A 3 10.080 6.909 2.131 1.00 0.00 H +ATOM 24 OG SER A 3 10.434 8.719 1.197 1.00 0.00 O +ATOM 25 HG SER A 3 10.186 9.227 1.973 1.00 0.00 H +ATOM 26 C SER A 3 11.688 6.499 0.000 1.00 0.00 C +ATOM 27 O SER A 3 12.212 5.387 0.000 1.00 0.00 O +ATOM 28 N CYS A 4 12.394 7.632 0.000 1.00 0.00 N +ATOM 29 H CYS A 4 11.918 8.523 0.000 1.00 0.00 H +ATOM 30 CA CYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 31 HA CYS A 4 14.207 7.119 0.890 1.00 0.00 H +ATOM 32 CB CYS A 4 14.392 6.921 -1.232 1.00 0.00 C +ATOM 33 HB2 CYS A 4 14.044 5.888 -1.241 1.00 0.00 H +ATOM 34 HB3 CYS A 4 14.044 7.429 -2.131 1.00 0.00 H +ATOM 35 SG CYS A 4 16.195 6.844 -1.366 1.00 0.00 S +ATOM 36 HG CYS A 4 16.221 6.179 -2.518 1.00 0.00 H +ATOM 37 C CYS A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 38 O CYS A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 39 OXT CYS A 4 15.677 8.999 0.044 1.00 0.00 O +TER 40 CYS A 4 +END diff --git a/4AA-large/val/GGYK-traj-arrays.npz b/4AA-large/val/GGYK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c61e295f45bce3a383503d249d373a26389b3de8 --- /dev/null +++ b/4AA-large/val/GGYK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7bfa1d3c0e8f8fb366afc19fd1a35d2ae72de28aef0ed11ad1c6f64475d44078 +size 1004627295 diff --git a/4AA-large/val/GGYK-traj-state0.pdb b/4AA-large/val/GGYK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c79e8c11f2d56af9ed7dbbf612fc7b1132fa3f53 --- /dev/null +++ b/4AA-large/val/GGYK-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-09 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.432 -0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.445 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLY A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLY A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLY A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA2 GLY A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 HA3 GLY A 2 8.009 3.276 -0.890 1.00 0.00 H +ATOM 15 C GLY A 2 8.200 5.214 0.000 1.00 0.00 C +ATOM 16 O GLY A 2 7.436 6.177 0.000 1.00 0.00 O +ATOM 17 N TYR A 3 9.529 5.342 0.000 1.00 0.00 N +ATOM 18 H TYR A 3 10.115 4.519 0.000 1.00 0.00 H +ATOM 19 CA TYR A 3 10.173 6.639 0.000 1.00 0.00 C +ATOM 20 HA TYR A 3 9.875 7.194 -0.890 1.00 0.00 H +ATOM 21 CB TYR A 3 9.780 7.448 1.232 1.00 0.00 C +ATOM 22 HB2 TYR A 3 8.700 7.595 1.241 1.00 0.00 H +ATOM 23 HB3 TYR A 3 10.080 6.909 2.131 1.00 0.00 H +ATOM 24 CG TYR A 3 10.470 8.790 1.195 1.00 0.00 C +ATOM 25 CD1 TYR A 3 10.263 9.713 2.227 1.00 0.00 C +ATOM 26 HD1 TYR A 3 9.603 9.462 3.058 1.00 0.00 H +ATOM 27 CE1 TYR A 3 10.903 10.957 2.193 1.00 0.00 C +ATOM 28 HE1 TYR A 3 10.741 11.676 2.997 1.00 0.00 H +ATOM 29 CZ TYR A 3 11.750 11.279 1.126 1.00 0.00 C +ATOM 30 OH TYR A 3 12.372 12.488 1.092 1.00 0.00 O +ATOM 31 HH TYR A 3 12.159 13.041 1.848 1.00 0.00 H +ATOM 32 CE2 TYR A 3 11.958 10.357 0.094 1.00 0.00 C +ATOM 33 HE2 TYR A 3 12.618 10.607 -0.737 1.00 0.00 H +ATOM 34 CD2 TYR A 3 11.318 9.112 0.128 1.00 0.00 C +ATOM 35 HD2 TYR A 3 11.479 8.394 -0.676 1.00 0.00 H +ATOM 36 C TYR A 3 11.688 6.499 0.000 1.00 0.00 C +ATOM 37 O TYR A 3 12.212 5.387 0.000 1.00 0.00 O +ATOM 38 N LYS A 4 12.394 7.632 0.000 1.00 0.00 N +ATOM 39 H LYS A 4 11.918 8.523 0.000 1.00 0.00 H +ATOM 40 CA LYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 41 HA LYS A 4 14.207 7.119 0.890 1.00 0.00 H +ATOM 42 CB LYS A 4 14.392 6.921 -1.232 1.00 0.00 C +ATOM 43 HB2 LYS A 4 14.044 5.888 -1.241 1.00 0.00 H +ATOM 44 HB3 LYS A 4 14.044 7.429 -2.131 1.00 0.00 H +ATOM 45 CG LYS A 4 15.916 6.943 -1.195 1.00 0.00 C +ATOM 46 HG2 LYS A 4 16.265 7.975 -1.186 1.00 0.00 H +ATOM 47 HG3 LYS A 4 16.265 6.434 -0.296 1.00 0.00 H +ATOM 48 CD LYS A 4 16.465 6.231 -2.427 1.00 0.00 C +ATOM 49 HD2 LYS A 4 16.117 5.198 -2.436 1.00 0.00 H +ATOM 50 HD3 LYS A 4 16.117 6.740 -3.326 1.00 0.00 H +ATOM 51 CE LYS A 4 17.990 6.253 -2.389 1.00 0.00 C +ATOM 52 HE2 LYS A 4 18.339 7.285 -2.380 1.00 0.00 H +ATOM 53 HE3 LYS A 4 18.339 5.744 -1.491 1.00 0.00 H +ATOM 54 NZ LYS A 4 18.519 5.567 -3.577 1.00 0.00 N +ATOM 55 HZ1 LYS A 4 18.196 6.039 -4.410 1.00 0.00 H +ATOM 56 HZ2 LYS A 4 19.528 5.582 -3.552 1.00 0.00 H +ATOM 57 HZ3 LYS A 4 18.196 4.610 -3.585 1.00 0.00 H +ATOM 58 C LYS A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 59 O LYS A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 60 OXT LYS A 4 15.679 9.005 0.019 1.00 0.00 O +TER 61 LYS A 4 +END diff --git a/4AA-large/val/GIET-traj-arrays.npz b/4AA-large/val/GIET-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dbe140bac88730f95bd585a8d872908f17b09fc5 --- /dev/null +++ b/4AA-large/val/GIET-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cd04e6628b4e984690effad8ca2ed8a1df6c29fc562b1647f3f9dab814827470 +size 971809330 diff --git a/4AA-large/val/GIET-traj-state0.pdb b/4AA-large/val/GIET-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5122d700383c92accb37a0b0d06d2cba997984b6 --- /dev/null +++ b/4AA-large/val/GIET-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-09 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.559 1.434 -0.920 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.578 1.439 0.937 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ILE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ILE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ILE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ILE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ILE A 2 8.151 3.069 -1.245 1.00 0.00 C +ATOM 15 HB ILE A 2 7.776 2.045 -1.246 1.00 0.00 H +ATOM 16 CG2 ILE A 2 7.652 3.794 -2.490 1.00 0.00 C +ATOM 17 HG21 ILE A 2 8.027 4.817 -2.491 1.00 0.00 H +ATOM 18 HG22 ILE A 2 8.009 3.276 -3.381 1.00 0.00 H +ATOM 19 HG23 ILE A 2 6.562 3.807 -2.491 1.00 0.00 H +ATOM 20 CG1 ILE A 2 9.676 3.050 -1.245 1.00 0.00 C +ATOM 21 HG12 ILE A 2 10.053 4.073 -1.245 1.00 0.00 H +ATOM 22 HG13 ILE A 2 10.034 2.532 -0.355 1.00 0.00 H +ATOM 23 CD1 ILE A 2 10.176 2.325 -2.490 1.00 0.00 C +ATOM 24 HD11 ILE A 2 9.819 2.843 -3.381 1.00 0.00 H +ATOM 25 HD12 ILE A 2 11.266 2.311 -2.491 1.00 0.00 H +ATOM 26 HD13 ILE A 2 9.800 1.302 -2.491 1.00 0.00 H +ATOM 27 C ILE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O ILE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N GLU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H GLU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA GLU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA GLU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB GLU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 34 HB2 GLU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 35 HB3 GLU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 36 CG GLU A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 37 HG2 GLU A 3 11.609 8.596 1.186 1.00 0.00 H +ATOM 38 HG3 GLU A 3 10.237 9.298 0.296 1.00 0.00 H +ATOM 39 CD GLU A 3 10.147 9.569 2.429 1.00 0.00 C +ATOM 40 OE1 GLU A 3 10.867 9.434 3.454 1.00 0.00 O +ATOM 41 OE2 GLU A 3 9.139 10.318 2.334 1.00 0.00 O +ATOM 42 C GLU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 43 O GLU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 44 N THR A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 45 H THR A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 46 CA THR A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 47 HA THR A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 48 CB THR A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 49 HB THR A 4 15.519 6.840 -1.206 1.00 0.00 H +ATOM 50 CG2 THR A 4 13.924 5.400 -1.244 1.00 0.00 C +ATOM 51 HG21 THR A 4 12.835 5.397 -1.271 1.00 0.00 H +ATOM 52 HG22 THR A 4 14.310 4.886 -2.125 1.00 0.00 H +ATOM 53 HG23 THR A 4 14.266 4.886 -0.346 1.00 0.00 H +ATOM 54 OG1 THR A 4 13.980 7.511 -2.411 1.00 0.00 O +ATOM 55 HG1 THR A 4 14.321 7.059 -3.187 1.00 0.00 H +ATOM 56 C THR A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 57 O THR A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 58 OXT THR A 4 15.743 8.898 0.024 1.00 0.00 O +TER 59 THR A 4 +END diff --git a/4AA-large/val/GIIG-traj-arrays.npz b/4AA-large/val/GIIG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..134f18647397345829d1c7dfedb5b98be185697f --- /dev/null +++ b/4AA-large/val/GIIG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5dda2dc088b341545efe4632e3993a5817532caeb8fa8fbbe94d82a8880bf319 +size 924263249 diff --git a/4AA-large/val/GIIG-traj-state0.pdb b/4AA-large/val/GIIG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..26c3c07f0cb46e25c2293895ea2d771fe1ece376 --- /dev/null +++ b/4AA-large/val/GIIG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.584 1.424 0.941 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.554 1.441 -0.917 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ILE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ILE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ILE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ILE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ILE A 2 8.151 3.069 -1.245 1.00 0.00 C +ATOM 15 HB ILE A 2 7.776 2.045 -1.246 1.00 0.00 H +ATOM 16 CG2 ILE A 2 7.652 3.794 -2.490 1.00 0.00 C +ATOM 17 HG21 ILE A 2 8.027 4.817 -2.491 1.00 0.00 H +ATOM 18 HG22 ILE A 2 8.009 3.276 -3.381 1.00 0.00 H +ATOM 19 HG23 ILE A 2 6.562 3.807 -2.491 1.00 0.00 H +ATOM 20 CG1 ILE A 2 9.676 3.050 -1.245 1.00 0.00 C +ATOM 21 HG12 ILE A 2 10.053 4.073 -1.245 1.00 0.00 H +ATOM 22 HG13 ILE A 2 10.034 2.532 -0.355 1.00 0.00 H +ATOM 23 CD1 ILE A 2 10.176 2.325 -2.490 1.00 0.00 C +ATOM 24 HD11 ILE A 2 9.819 2.843 -3.381 1.00 0.00 H +ATOM 25 HD12 ILE A 2 11.266 2.311 -2.491 1.00 0.00 H +ATOM 26 HD13 ILE A 2 9.800 1.302 -2.491 1.00 0.00 H +ATOM 27 C ILE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O ILE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N ILE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H ILE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA ILE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA ILE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB ILE A 3 9.799 7.388 1.245 1.00 0.00 C +ATOM 34 HB ILE A 3 8.719 7.533 1.246 1.00 0.00 H +ATOM 35 CG2 ILE A 3 10.207 6.608 2.490 1.00 0.00 C +ATOM 36 HG21 ILE A 3 11.288 6.463 2.491 1.00 0.00 H +ATOM 37 HG22 ILE A 3 9.916 7.165 3.381 1.00 0.00 H +ATOM 38 HG23 ILE A 3 9.711 5.638 2.491 1.00 0.00 H +ATOM 39 CG1 ILE A 3 10.494 8.746 1.245 1.00 0.00 C +ATOM 40 HG12 ILE A 3 11.574 8.602 1.245 1.00 0.00 H +ATOM 41 HG13 ILE A 3 10.202 9.304 0.355 1.00 0.00 H +ATOM 42 CD1 ILE A 3 10.085 9.526 2.490 1.00 0.00 C +ATOM 43 HD11 ILE A 3 10.377 8.969 3.381 1.00 0.00 H +ATOM 44 HD12 ILE A 3 10.582 10.496 2.491 1.00 0.00 H +ATOM 45 HD13 ILE A 3 9.005 9.671 2.491 1.00 0.00 H +ATOM 46 C ILE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 47 O ILE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.721 8.898 -0.010 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-large/val/GKMT-traj-arrays.npz b/4AA-large/val/GKMT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1b5f73a8a929d3b189926fe05b83dbbd7fd727d5 --- /dev/null +++ b/4AA-large/val/GKMT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:03111db7e815dbcd101b55507df6ea692d61fc90a77cabe619d02a21be4c9832 +size 1057576607 diff --git a/4AA-large/val/GKMT-traj-state0.pdb b/4AA-large/val/GKMT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d7556b3b4ba0c9f5f7221ebdd65400a9ecb4b0d --- /dev/null +++ b/4AA-large/val/GKMT-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.569 1.429 0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.433 -0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LYS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LYS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LYS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LYS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LYS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LYS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LYS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LYS A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 LYS A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 LYS A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD LYS A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 LYS A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 LYS A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 CE LYS A 2 11.781 2.364 -2.389 1.00 0.00 C +ATOM 24 HE2 LYS A 2 12.143 3.392 -2.380 1.00 0.00 H +ATOM 25 HE3 LYS A 2 12.124 1.851 -1.491 1.00 0.00 H +ATOM 26 NZ LYS A 2 12.302 1.672 -3.577 1.00 0.00 N +ATOM 27 HZ1 LYS A 2 11.985 2.147 -4.410 1.00 0.00 H +ATOM 28 HZ2 LYS A 2 13.312 1.674 -3.552 1.00 0.00 H +ATOM 29 HZ3 LYS A 2 11.968 0.719 -3.585 1.00 0.00 H +ATOM 30 C LYS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 31 O LYS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 32 N MET A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 33 H MET A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 34 CA MET A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 35 HA MET A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 36 CB MET A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 37 HB2 MET A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 38 HB3 MET A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 39 CG MET A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 40 HG2 MET A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 41 HG3 MET A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 42 SD MET A 3 10.093 9.746 2.652 1.00 0.00 S +ATOM 43 CE MET A 3 11.047 11.216 2.341 1.00 0.00 C +ATOM 44 HE1 MET A 3 10.733 11.661 1.397 1.00 0.00 H +ATOM 45 HE2 MET A 3 10.888 11.930 3.149 1.00 0.00 H +ATOM 46 HE3 MET A 3 12.105 10.959 2.287 1.00 0.00 H +ATOM 47 C MET A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 48 O MET A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 49 N THR A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 50 H THR A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 51 CA THR A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 52 HA THR A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 53 CB THR A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 54 HB THR A 4 15.519 6.840 -1.206 1.00 0.00 H +ATOM 55 CG2 THR A 4 13.924 5.400 -1.244 1.00 0.00 C +ATOM 56 HG21 THR A 4 12.835 5.397 -1.271 1.00 0.00 H +ATOM 57 HG22 THR A 4 14.310 4.886 -2.125 1.00 0.00 H +ATOM 58 HG23 THR A 4 14.266 4.886 -0.346 1.00 0.00 H +ATOM 59 OG1 THR A 4 13.980 7.511 -2.411 1.00 0.00 O +ATOM 60 HG1 THR A 4 14.321 7.059 -3.187 1.00 0.00 H +ATOM 61 C THR A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 62 O THR A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 63 OXT THR A 4 15.743 8.897 0.019 1.00 0.00 O +TER 64 THR A 4 +END diff --git a/4AA-large/val/GKNV-traj-arrays.npz b/4AA-large/val/GKNV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b61eae4ca32075c629b90a634fa842ef30f2583d --- /dev/null +++ b/4AA-large/val/GKNV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e41eb3bdb27b6f10d89cf1fe2ded01ad1e24019759de7583149c615f34b46ef +size 1041028293 diff --git a/4AA-large/val/GKNV-traj-state0.pdb b/4AA-large/val/GKNV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b454821864c3662172c115a366d2c71ffaf5c14e --- /dev/null +++ b/4AA-large/val/GKNV-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.580 1.440 0.939 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.563 1.437 -0.924 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LYS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LYS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LYS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LYS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LYS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LYS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LYS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LYS A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 LYS A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 LYS A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD LYS A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 LYS A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 LYS A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 CE LYS A 2 11.781 2.364 -2.389 1.00 0.00 C +ATOM 24 HE2 LYS A 2 12.143 3.392 -2.380 1.00 0.00 H +ATOM 25 HE3 LYS A 2 12.124 1.851 -1.491 1.00 0.00 H +ATOM 26 NZ LYS A 2 12.302 1.672 -3.577 1.00 0.00 N +ATOM 27 HZ1 LYS A 2 11.985 2.147 -4.410 1.00 0.00 H +ATOM 28 HZ2 LYS A 2 13.312 1.674 -3.552 1.00 0.00 H +ATOM 29 HZ3 LYS A 2 11.968 0.719 -3.585 1.00 0.00 H +ATOM 30 C LYS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 31 O LYS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 32 N ASN A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 33 H ASN A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 34 CA ASN A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 35 HA ASN A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 36 CB ASN A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 37 HB2 ASN A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 38 HB3 ASN A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 39 CG ASN A 3 10.518 8.776 1.232 1.00 0.00 C +ATOM 40 OD1 ASN A 3 11.273 9.090 0.315 1.00 0.00 O +ATOM 41 ND2 ASN A 3 10.259 9.580 2.266 1.00 0.00 N +ATOM 42 HD21 ASN A 3 10.693 10.491 2.315 1.00 0.00 H +ATOM 43 HD22 ASN A 3 9.630 9.274 2.994 1.00 0.00 H +ATOM 44 C ASN A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 45 O ASN A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 46 N VAL A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 47 H VAL A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 48 CA VAL A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 49 HA VAL A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 50 CB VAL A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 51 HB VAL A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 52 CG1 VAL A 4 13.951 7.556 -2.490 1.00 0.00 C +ATOM 53 HG11 VAL A 4 14.312 8.585 -2.481 1.00 0.00 H +ATOM 54 HG12 VAL A 4 14.336 7.043 -3.371 1.00 0.00 H +ATOM 55 HG13 VAL A 4 12.861 7.554 -2.517 1.00 0.00 H +ATOM 56 CG2 VAL A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 57 HG21 VAL A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 58 HG22 VAL A 4 16.341 6.328 -2.075 1.00 0.00 H +ATOM 59 HG23 VAL A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 60 C VAL A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 61 O VAL A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 62 OXT VAL A 4 15.742 8.911 0.049 1.00 0.00 O +TER 63 VAL A 4 +END diff --git a/4AA-large/val/GKYL-traj-arrays.npz b/4AA-large/val/GKYL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..930d6d85c52edbb08b6307ae44d5853d6f73a417 --- /dev/null +++ b/4AA-large/val/GKYL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6444076483d591324a2740550012cbf71b3c139c9a9e09796d83dee1b4b8b34b +size 1206989141 diff --git a/4AA-large/val/GKYL-traj-state0.pdb b/4AA-large/val/GKYL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2cbbaa916393048a8c912c52dc82521f3cca7854 --- /dev/null +++ b/4AA-large/val/GKYL-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.438 -0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.437 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LYS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LYS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LYS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LYS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LYS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LYS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LYS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LYS A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 LYS A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 LYS A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD LYS A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 LYS A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 LYS A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 CE LYS A 2 11.781 2.364 -2.389 1.00 0.00 C +ATOM 24 HE2 LYS A 2 12.143 3.392 -2.380 1.00 0.00 H +ATOM 25 HE3 LYS A 2 12.124 1.851 -1.491 1.00 0.00 H +ATOM 26 NZ LYS A 2 12.302 1.672 -3.577 1.00 0.00 N +ATOM 27 HZ1 LYS A 2 11.985 2.147 -4.410 1.00 0.00 H +ATOM 28 HZ2 LYS A 2 13.312 1.674 -3.552 1.00 0.00 H +ATOM 29 HZ3 LYS A 2 11.968 0.719 -3.585 1.00 0.00 H +ATOM 30 C LYS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 31 O LYS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 32 N TYR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 33 H TYR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 34 CA TYR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 35 HA TYR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 36 CB TYR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 37 HB2 TYR A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 38 HB3 TYR A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 39 CG TYR A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 40 CD1 TYR A 3 10.335 9.680 2.227 1.00 0.00 C +ATOM 41 HD1 TYR A 3 9.672 9.438 3.058 1.00 0.00 H +ATOM 42 CE1 TYR A 3 10.990 10.917 2.193 1.00 0.00 C +ATOM 43 HE1 TYR A 3 10.837 11.637 2.997 1.00 0.00 H +ATOM 44 CZ TYR A 3 11.841 11.229 1.126 1.00 0.00 C +ATOM 45 OH TYR A 3 12.478 12.430 1.092 1.00 0.00 O +ATOM 46 HH TYR A 3 12.272 12.985 1.848 1.00 0.00 H +ATOM 47 CE2 TYR A 3 12.038 10.303 0.094 1.00 0.00 C +ATOM 48 HE2 TYR A 3 12.700 10.546 -0.737 1.00 0.00 H +ATOM 49 CD2 TYR A 3 11.382 9.067 0.128 1.00 0.00 C +ATOM 50 HD2 TYR A 3 11.535 8.346 -0.676 1.00 0.00 H +ATOM 51 C TYR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 52 O TYR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 53 N LEU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 54 H LEU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 55 CA LEU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 56 HA LEU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 57 CB LEU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 58 HB2 LEU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 59 HB3 LEU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 60 CG LEU A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 61 HG LEU A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 62 CD1 LEU A 4 16.433 6.124 0.063 1.00 0.00 C +ATOM 63 HD11 LEU A 4 16.072 5.095 0.055 1.00 0.00 H +ATOM 64 HD12 LEU A 4 17.523 6.126 0.090 1.00 0.00 H +ATOM 65 HD13 LEU A 4 16.047 6.636 0.944 1.00 0.00 H +ATOM 66 CD2 LEU A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 67 HD21 LEU A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 68 HD22 LEU A 4 17.584 6.125 -2.400 1.00 0.00 H +ATOM 69 HD23 LEU A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 70 C LEU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 71 O LEU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 72 OXT LEU A 4 15.743 8.917 0.013 1.00 0.00 O +TER 73 LEU A 4 +END diff --git a/4AA-large/val/GLGK-traj-arrays.npz b/4AA-large/val/GLGK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e5bfd4116b4222533048b9f76700cb90f4631485 --- /dev/null +++ b/4AA-large/val/GLGK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f51f733868afb38e1b87d0d370c9d8d25f2a3c54861f9f2fcb149932aa5d1857 +size 974908017 diff --git a/4AA-large/val/GLGK-traj-state0.pdb b/4AA-large/val/GLGK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..53877e1bf4cff35c228651ca5f164330dadd3977 --- /dev/null +++ b/4AA-large/val/GLGK-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.570 1.431 0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.568 1.437 -0.928 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LEU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LEU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LEU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LEU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LEU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LEU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LEU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LEU A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG LEU A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 CD1 LEU A 2 10.196 2.361 0.063 1.00 0.00 C +ATOM 20 HD11 LEU A 2 9.835 1.333 0.055 1.00 0.00 H +ATOM 21 HD12 LEU A 2 11.285 2.363 0.090 1.00 0.00 H +ATOM 22 HD13 LEU A 2 9.810 2.874 0.944 1.00 0.00 H +ATOM 23 CD2 LEU A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 24 HD21 LEU A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 25 HD22 LEU A 2 11.347 2.363 -2.400 1.00 0.00 H +ATOM 26 HD23 LEU A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 27 C LEU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O LEU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N GLY A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H GLY A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA GLY A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA2 GLY A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 HA3 GLY A 3 9.916 7.166 0.890 1.00 0.00 H +ATOM 34 C GLY A 3 11.719 6.431 0.000 1.00 0.00 C +ATOM 35 O GLY A 3 12.215 5.306 0.000 1.00 0.00 O +ATOM 36 N LYS A 4 12.452 7.547 0.000 1.00 0.00 N +ATOM 37 H LYS A 4 11.998 8.449 0.000 1.00 0.00 H +ATOM 38 CA LYS A 4 13.901 7.511 0.000 1.00 0.00 C +ATOM 39 HA LYS A 4 14.252 6.989 0.890 1.00 0.00 H +ATOM 40 CB LYS A 4 14.432 6.787 -1.232 1.00 0.00 C +ATOM 41 HB2 LYS A 4 14.059 5.763 -1.241 1.00 0.00 H +ATOM 42 HB3 LYS A 4 14.096 7.303 -2.131 1.00 0.00 H +ATOM 43 CG LYS A 4 15.957 6.771 -1.195 1.00 0.00 C +ATOM 44 HG2 LYS A 4 16.331 7.795 -1.186 1.00 0.00 H +ATOM 45 HG3 LYS A 4 16.293 6.254 -0.296 1.00 0.00 H +ATOM 46 CD LYS A 4 16.488 6.047 -2.427 1.00 0.00 C +ATOM 47 HD2 LYS A 4 16.115 5.023 -2.436 1.00 0.00 H +ATOM 48 HD3 LYS A 4 16.152 6.563 -3.326 1.00 0.00 H +ATOM 49 CE LYS A 4 18.012 6.031 -2.389 1.00 0.00 C +ATOM 50 HE2 LYS A 4 18.387 7.055 -2.380 1.00 0.00 H +ATOM 51 HE3 LYS A 4 18.349 5.514 -1.491 1.00 0.00 H +ATOM 52 NZ LYS A 4 18.525 5.333 -3.577 1.00 0.00 N +ATOM 53 HZ1 LYS A 4 18.213 5.812 -4.410 1.00 0.00 H +ATOM 54 HZ2 LYS A 4 19.534 5.322 -3.552 1.00 0.00 H +ATOM 55 HZ3 LYS A 4 18.178 4.384 -3.585 1.00 0.00 H +ATOM 56 C LYS A 4 14.483 8.917 0.000 1.00 0.00 C +ATOM 57 O LYS A 4 13.743 9.899 0.000 1.00 0.00 O +ATOM 58 OXT LYS A 4 15.768 8.837 0.064 1.00 0.00 O +TER 59 LYS A 4 +END diff --git a/4AA-large/val/GLYN-traj-arrays.npz b/4AA-large/val/GLYN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..90365aeb503e02325f766ef84ca90fc4ec8035a0 --- /dev/null +++ b/4AA-large/val/GLYN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:de8e1aae10351dc07b84fee3be0c6f2b743abbef4bf44dbb9ff3a55def5534b0 +size 1073530489 diff --git a/4AA-large/val/GLYN-traj-state0.pdb b/4AA-large/val/GLYN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ace02de1e31b4c20ab859d97e689a8fc69b8dd0 --- /dev/null +++ b/4AA-large/val/GLYN-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.570 1.433 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.573 1.437 0.932 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LEU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LEU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LEU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LEU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LEU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LEU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LEU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LEU A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG LEU A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 CD1 LEU A 2 10.196 2.361 0.063 1.00 0.00 C +ATOM 20 HD11 LEU A 2 9.835 1.333 0.055 1.00 0.00 H +ATOM 21 HD12 LEU A 2 11.285 2.363 0.090 1.00 0.00 H +ATOM 22 HD13 LEU A 2 9.810 2.874 0.944 1.00 0.00 H +ATOM 23 CD2 LEU A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 24 HD21 LEU A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 25 HD22 LEU A 2 11.347 2.363 -2.400 1.00 0.00 H +ATOM 26 HD23 LEU A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 27 C LEU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O LEU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 N TYR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H TYR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA TYR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA TYR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB TYR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 34 HB2 TYR A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 35 HB3 TYR A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 36 CG TYR A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 37 CD1 TYR A 3 10.335 9.680 2.227 1.00 0.00 C +ATOM 38 HD1 TYR A 3 9.672 9.438 3.058 1.00 0.00 H +ATOM 39 CE1 TYR A 3 10.990 10.917 2.193 1.00 0.00 C +ATOM 40 HE1 TYR A 3 10.837 11.637 2.997 1.00 0.00 H +ATOM 41 CZ TYR A 3 11.841 11.229 1.126 1.00 0.00 C +ATOM 42 OH TYR A 3 12.478 12.430 1.092 1.00 0.00 O +ATOM 43 HH TYR A 3 12.272 12.985 1.848 1.00 0.00 H +ATOM 44 CE2 TYR A 3 12.038 10.303 0.094 1.00 0.00 C +ATOM 45 HE2 TYR A 3 12.700 10.546 -0.737 1.00 0.00 H +ATOM 46 CD2 TYR A 3 11.382 9.067 0.128 1.00 0.00 C +ATOM 47 HD2 TYR A 3 11.535 8.346 -0.676 1.00 0.00 H +ATOM 48 C TYR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 49 O TYR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 50 N ASN A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 51 H ASN A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 52 CA ASN A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 53 HA ASN A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 54 CB ASN A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 55 HB2 ASN A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 56 HB3 ASN A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 57 CG ASN A 4 15.951 6.820 -1.232 1.00 0.00 C +ATOM 58 OD1 ASN A 4 16.582 7.342 -0.315 1.00 0.00 O +ATOM 59 ND2 ASN A 4 16.542 6.216 -2.266 1.00 0.00 N +ATOM 60 HD21 ASN A 4 17.550 6.175 -2.315 1.00 0.00 H +ATOM 61 HD22 ASN A 4 15.978 5.802 -2.994 1.00 0.00 H +ATOM 62 C ASN A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 63 O ASN A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 64 OXT ASN A 4 15.741 8.920 0.025 1.00 0.00 O +TER 65 ASN A 4 +END diff --git a/4AA-large/val/GNGA-traj-arrays.npz b/4AA-large/val/GNGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8be185db7501b5caec8190e3f9d8a2a685bb2f0a --- /dev/null +++ b/4AA-large/val/GNGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d09fcfb2439fdd48161d48111385c659330c61cff79aab55084f517bcc5c4cc1 +size 691606198 diff --git a/4AA-large/val/GNGA-traj-state0.pdb b/4AA-large/val/GNGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b853d62ec6afa50c21404849a6dcda728572975f --- /dev/null +++ b/4AA-large/val/GNGA-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.435 -0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.436 0.932 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASN A 2 9.714 3.057 -1.232 1.00 0.00 C +ATOM 18 OD1 ASN A 2 10.344 3.579 -0.315 1.00 0.00 O +ATOM 19 ND2 ASN A 2 10.304 2.453 -2.266 1.00 0.00 N +ATOM 20 HD21 ASN A 2 11.312 2.412 -2.315 1.00 0.00 H +ATOM 21 HD22 ASN A 2 9.740 2.039 -2.994 1.00 0.00 H +ATOM 22 C ASN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O ASN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N GLY A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H GLY A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA GLY A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 3 9.916 7.166 0.890 1.00 0.00 H +ATOM 29 C GLY A 3 11.719 6.431 0.000 1.00 0.00 C +ATOM 30 O GLY A 3 12.215 5.306 0.000 1.00 0.00 O +ATOM 31 N ALA A 4 12.452 7.547 0.000 1.00 0.00 N +ATOM 32 H ALA A 4 11.998 8.449 0.000 1.00 0.00 H +ATOM 33 CA ALA A 4 13.901 7.511 0.000 1.00 0.00 C +ATOM 34 HA ALA A 4 14.252 6.989 0.890 1.00 0.00 H +ATOM 35 CB ALA A 4 14.432 6.787 -1.232 1.00 0.00 C +ATOM 36 HB1 ALA A 4 14.096 7.303 -2.131 1.00 0.00 H +ATOM 37 HB2 ALA A 4 15.522 6.775 -1.206 1.00 0.00 H +ATOM 38 HB3 ALA A 4 14.059 5.763 -1.241 1.00 0.00 H +ATOM 39 C ALA A 4 14.483 8.917 0.000 1.00 0.00 C +ATOM 40 O ALA A 4 13.743 9.899 0.000 1.00 0.00 O +ATOM 41 OXT ALA A 4 15.768 8.820 0.022 1.00 0.00 O +TER 42 ALA A 4 +END diff --git a/4AA-large/val/GPHC-traj-arrays.npz b/4AA-large/val/GPHC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6d799f13fadf407ec090104daaed4fb326706740 --- /dev/null +++ b/4AA-large/val/GPHC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c12dc348cdaf8d6bbd5ff4d6beefacab93c68ed486712d824ab8f6c7aed3da0d +size 875339640 diff --git a/4AA-large/val/GPHC-traj-state0.pdb b/4AA-large/val/GPHC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4f7f35d16df7ef9370cc3b4a7344128bc7bdfbca --- /dev/null +++ b/4AA-large/val/GPHC-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.429 -0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.430 0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N PRO A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 CD PRO A 2 5.575 5.127 0.000 1.00 0.00 C +ATOM 12 HD2 PRO A 2 5.271 5.385 1.014 1.00 0.00 H +ATOM 13 HD3 PRO A 2 4.700 5.113 -0.649 1.00 0.00 H +ATOM 14 CG PRO A 2 6.659 6.024 -0.522 1.00 0.00 C +ATOM 15 HG2 PRO A 2 6.626 6.971 0.016 1.00 0.00 H +ATOM 16 HG3 PRO A 2 6.511 6.206 -1.586 1.00 0.00 H +ATOM 17 CB PRO A 2 7.958 5.294 -0.276 1.00 0.00 C +ATOM 18 HB2 PRO A 2 8.459 5.735 0.586 1.00 0.00 H +ATOM 19 HB3 PRO A 2 8.595 5.389 -1.155 1.00 0.00 H +ATOM 20 CA PRO A 2 7.654 3.794 0.000 1.00 0.00 C +ATOM 21 HA PRO A 2 8.046 3.293 -0.886 1.00 0.00 H +ATOM 22 C PRO A 2 8.192 3.109 1.248 1.00 0.00 C +ATOM 23 O PRO A 2 7.423 2.605 2.064 1.00 0.00 O +ATOM 24 N HIS A 3 9.519 3.093 1.396 1.00 0.00 N +ATOM 25 H HIS A 3 10.110 3.521 0.698 1.00 0.00 H +ATOM 26 CA HIS A 3 10.154 2.473 2.541 1.00 0.00 C +ATOM 27 HA HIS A 3 9.813 2.959 3.455 1.00 0.00 H +ATOM 28 CB HIS A 3 9.811 0.989 2.622 1.00 0.00 C +ATOM 29 HB2 HIS A 3 8.732 0.870 2.716 1.00 0.00 H +ATOM 30 HB3 HIS A 3 10.155 0.486 1.718 1.00 0.00 H +ATOM 31 CG HIS A 3 10.429 0.254 3.787 1.00 0.00 C +ATOM 32 ND1 HIS A 3 10.213 -1.103 4.001 1.00 0.00 N +ATOM 33 CE1 HIS A 3 10.878 -1.456 5.085 1.00 0.00 C +ATOM 34 HE1 HIS A 3 10.844 -2.488 5.433 1.00 0.00 H +ATOM 35 NE2 HIS A 3 11.498 -0.407 5.566 1.00 0.00 N +ATOM 36 HE2 HIS A 3 12.078 -0.405 6.393 1.00 0.00 H +ATOM 37 CD2 HIS A 3 11.246 0.680 4.788 1.00 0.00 C +ATOM 38 HD2 HIS A 3 11.683 1.645 5.042 1.00 0.00 H +ATOM 39 C HIS A 3 11.669 2.596 2.461 1.00 0.00 C +ATOM 40 O HIS A 3 12.199 3.166 1.510 1.00 0.00 O +ATOM 41 N CYS A 4 12.366 2.060 3.465 1.00 0.00 N +ATOM 42 H CYS A 4 11.885 1.601 4.226 1.00 0.00 H +ATOM 43 CA CYS A 4 13.814 2.111 3.505 1.00 0.00 C +ATOM 44 HA CYS A 4 14.220 1.606 2.629 1.00 0.00 H +ATOM 45 CB CYS A 4 14.312 3.552 3.512 1.00 0.00 C +ATOM 46 HB2 CYS A 4 13.970 4.060 2.610 1.00 0.00 H +ATOM 47 HB3 CYS A 4 13.921 4.068 4.389 1.00 0.00 H +ATOM 48 SG CYS A 4 16.108 3.771 3.561 1.00 0.00 S +ATOM 49 HG CYS A 4 16.086 5.101 3.555 1.00 0.00 H +ATOM 50 C CYS A 4 14.352 1.427 4.754 1.00 0.00 C +ATOM 51 O CYS A 4 13.583 0.922 5.569 1.00 0.00 O +ATOM 52 OXT CYS A 4 15.639 1.488 4.741 1.00 0.00 O +TER 53 CYS A 4 +END diff --git a/4AA-large/val/GPLM-traj-arrays.npz b/4AA-large/val/GPLM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3695e5cd6d8ba21fb46929859da32f6767d80c25 --- /dev/null +++ b/4AA-large/val/GPLM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3a75e92392e3a485567f5d806e8303ed093713806583d272d75eb9c452930707 +size 1008019115 diff --git a/4AA-large/val/GPLM-traj-state0.pdb b/4AA-large/val/GPLM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..864aea81dd696b25c5b3c09a699def826c6b929b --- /dev/null +++ b/4AA-large/val/GPLM-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.566 1.433 0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.426 -0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N PRO A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 CD PRO A 2 5.575 5.127 0.000 1.00 0.00 C +ATOM 12 HD2 PRO A 2 5.271 5.385 1.014 1.00 0.00 H +ATOM 13 HD3 PRO A 2 4.700 5.113 -0.649 1.00 0.00 H +ATOM 14 CG PRO A 2 6.659 6.024 -0.522 1.00 0.00 C +ATOM 15 HG2 PRO A 2 6.626 6.971 0.016 1.00 0.00 H +ATOM 16 HG3 PRO A 2 6.511 6.206 -1.586 1.00 0.00 H +ATOM 17 CB PRO A 2 7.958 5.294 -0.276 1.00 0.00 C +ATOM 18 HB2 PRO A 2 8.459 5.735 0.586 1.00 0.00 H +ATOM 19 HB3 PRO A 2 8.595 5.389 -1.155 1.00 0.00 H +ATOM 20 CA PRO A 2 7.654 3.794 0.000 1.00 0.00 C +ATOM 21 HA PRO A 2 8.046 3.293 -0.886 1.00 0.00 H +ATOM 22 C PRO A 2 8.192 3.109 1.248 1.00 0.00 C +ATOM 23 O PRO A 2 7.423 2.605 2.064 1.00 0.00 O +ATOM 24 N LEU A 3 9.519 3.093 1.396 1.00 0.00 N +ATOM 25 H LEU A 3 10.110 3.521 0.698 1.00 0.00 H +ATOM 26 CA LEU A 3 10.154 2.473 2.541 1.00 0.00 C +ATOM 27 HA LEU A 3 9.813 2.959 3.455 1.00 0.00 H +ATOM 28 CB LEU A 3 9.811 0.989 2.622 1.00 0.00 C +ATOM 29 HB2 LEU A 3 8.732 0.870 2.716 1.00 0.00 H +ATOM 30 HB3 LEU A 3 10.155 0.486 1.718 1.00 0.00 H +ATOM 31 CG LEU A 3 10.497 0.374 3.838 1.00 0.00 C +ATOM 32 HG LEU A 3 11.577 0.493 3.745 1.00 0.00 H +ATOM 33 CD1 LEU A 3 10.016 1.077 5.103 1.00 0.00 C +ATOM 34 HD11 LEU A 3 8.936 0.959 5.197 1.00 0.00 H +ATOM 35 HD12 LEU A 3 10.506 0.638 5.972 1.00 0.00 H +ATOM 36 HD13 LEU A 3 10.261 2.138 5.045 1.00 0.00 H +ATOM 37 CD2 LEU A 3 10.154 -1.109 3.919 1.00 0.00 C +ATOM 38 HD21 LEU A 3 10.498 -1.612 3.015 1.00 0.00 H +ATOM 39 HD22 LEU A 3 10.644 -1.549 4.787 1.00 0.00 H +ATOM 40 HD23 LEU A 3 9.075 -1.229 4.012 1.00 0.00 H +ATOM 41 C LEU A 3 11.669 2.596 2.461 1.00 0.00 C +ATOM 42 O LEU A 3 12.199 3.166 1.510 1.00 0.00 O +ATOM 43 N MET A 4 12.366 2.060 3.465 1.00 0.00 N +ATOM 44 H MET A 4 11.885 1.601 4.226 1.00 0.00 H +ATOM 45 CA MET A 4 13.814 2.111 3.505 1.00 0.00 C +ATOM 46 HA MET A 4 14.220 1.606 2.629 1.00 0.00 H +ATOM 47 CB MET A 4 14.312 3.552 3.512 1.00 0.00 C +ATOM 48 HB2 MET A 4 13.970 4.060 2.610 1.00 0.00 H +ATOM 49 HB3 MET A 4 13.921 4.068 4.389 1.00 0.00 H +ATOM 50 CG MET A 4 15.836 3.563 3.555 1.00 0.00 C +ATOM 51 HG2 MET A 4 16.179 3.056 4.457 1.00 0.00 H +ATOM 52 HG3 MET A 4 16.228 3.048 2.678 1.00 0.00 H +ATOM 53 SD MET A 4 16.443 5.268 3.564 1.00 0.00 S +ATOM 54 CE MET A 4 18.198 4.972 3.614 1.00 0.00 C +ATOM 55 HE1 MET A 4 18.495 4.400 2.735 1.00 0.00 H +ATOM 56 HE2 MET A 4 18.728 5.924 3.624 1.00 0.00 H +ATOM 57 HE3 MET A 4 18.446 4.409 4.514 1.00 0.00 H +ATOM 58 C MET A 4 14.352 1.427 4.754 1.00 0.00 C +ATOM 59 O MET A 4 13.583 0.922 5.569 1.00 0.00 O +ATOM 60 OXT MET A 4 15.640 1.452 4.728 1.00 0.00 O +TER 61 MET A 4 +END diff --git a/4AA-large/val/GQAQ-traj-arrays.npz b/4AA-large/val/GQAQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b77dda41970baa6ad417df23de8ab45f3292e039 --- /dev/null +++ b/4AA-large/val/GQAQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a75622bef16806dac212f01a44dcca879fb1999f034ca7a00764db3ebdb7ca02 +size 908456974 diff --git a/4AA-large/val/GQAQ-traj-state0.pdb b/4AA-large/val/GQAQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..731d5f8ea9be199f50da15e3c676df84bc06b53c --- /dev/null +++ b/4AA-large/val/GQAQ-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.571 1.428 0.930 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.570 1.445 -0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLN A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLN A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLN A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLN A 2 10.296 2.370 -2.410 1.00 0.00 C +ATOM 21 OE1 GLN A 2 9.554 1.886 -3.263 1.00 0.00 O +ATOM 22 NE2 GLN A 2 11.627 2.308 -2.488 1.00 0.00 N +ATOM 23 HE21 GLN A 2 12.063 1.849 -3.275 1.00 0.00 H +ATOM 24 HE22 GLN A 2 12.192 2.722 -1.760 1.00 0.00 H +ATOM 25 C GLN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O GLN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N ALA A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H ALA A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA ALA A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA ALA A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB ALA A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 32 HB1 ALA A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 33 HB2 ALA A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 34 HB3 ALA A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 35 C ALA A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 36 O ALA A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 37 N GLN A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 38 H GLN A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 39 CA GLN A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 40 HA GLN A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 41 CB GLN A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 42 HB2 GLN A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 43 HB3 GLN A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 44 CG GLN A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 45 HG2 GLN A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 46 HG3 GLN A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 47 CD GLN A 4 16.534 6.132 -2.410 1.00 0.00 C +ATOM 48 OE1 GLN A 4 15.792 5.649 -3.263 1.00 0.00 O +ATOM 49 NE2 GLN A 4 17.865 6.071 -2.488 1.00 0.00 N +ATOM 50 HE21 GLN A 4 18.301 5.612 -3.275 1.00 0.00 H +ATOM 51 HE22 GLN A 4 18.430 6.484 -1.760 1.00 0.00 H +ATOM 52 C GLN A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 53 O GLN A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 54 OXT GLN A 4 15.741 8.906 0.066 1.00 0.00 O +TER 55 GLN A 4 +END diff --git a/4AA-large/val/GQEG-traj-state0.pdb b/4AA-large/val/GQEG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..822ad51e1e5e6b36dfbd52dbedf3944415eac129 --- /dev/null +++ b/4AA-large/val/GQEG-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.572 1.439 0.932 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.566 1.428 -0.926 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLN A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLN A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLN A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLN A 2 10.296 2.370 -2.410 1.00 0.00 C +ATOM 21 OE1 GLN A 2 9.554 1.886 -3.263 1.00 0.00 O +ATOM 22 NE2 GLN A 2 11.627 2.308 -2.488 1.00 0.00 N +ATOM 23 HE21 GLN A 2 12.063 1.849 -3.275 1.00 0.00 H +ATOM 24 HE22 GLN A 2 12.192 2.722 -1.760 1.00 0.00 H +ATOM 25 C GLN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O GLN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N GLU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H GLU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA GLU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA GLU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB GLU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 32 HB2 GLU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 33 HB3 GLU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 34 CG GLU A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 35 HG2 GLU A 3 11.609 8.596 1.186 1.00 0.00 H +ATOM 36 HG3 GLU A 3 10.237 9.298 0.296 1.00 0.00 H +ATOM 37 CD GLU A 3 10.147 9.569 2.429 1.00 0.00 C +ATOM 38 OE1 GLU A 3 10.867 9.434 3.454 1.00 0.00 O +ATOM 39 OE2 GLU A 3 9.139 10.318 2.334 1.00 0.00 O +ATOM 40 C GLU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 41 O GLU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 42 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 43 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 44 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 45 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 46 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 47 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 48 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 49 OXT GLY A 4 15.721 8.899 -0.015 1.00 0.00 O +TER 50 GLY A 4 +END diff --git a/4AA-large/val/GQES-traj-arrays.npz b/4AA-large/val/GQES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dc2ef1165951d265cdcb1157ee342cc1a1cb189d --- /dev/null +++ b/4AA-large/val/GQES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2dcfc7b8e2489e9eea5402b6b0430e21f9d27b6ad2bbc7cb92369eb847142a5a +size 890873992 diff --git a/4AA-large/val/GQES-traj-state0.pdb b/4AA-large/val/GQES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e4d9dc0ac54018a342ea2ff1e40c06917d387e69 --- /dev/null +++ b/4AA-large/val/GQES-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.550 1.438 -0.913 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.591 1.439 0.947 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLN A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLN A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLN A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLN A 2 10.296 2.370 -2.410 1.00 0.00 C +ATOM 21 OE1 GLN A 2 9.554 1.886 -3.263 1.00 0.00 O +ATOM 22 NE2 GLN A 2 11.627 2.308 -2.488 1.00 0.00 N +ATOM 23 HE21 GLN A 2 12.063 1.849 -3.275 1.00 0.00 H +ATOM 24 HE22 GLN A 2 12.192 2.722 -1.760 1.00 0.00 H +ATOM 25 C GLN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O GLN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N GLU A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H GLU A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA GLU A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA GLU A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB GLU A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 32 HB2 GLU A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 33 HB3 GLU A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 34 CG GLU A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 35 HG2 GLU A 3 11.609 8.596 1.186 1.00 0.00 H +ATOM 36 HG3 GLU A 3 10.237 9.298 0.296 1.00 0.00 H +ATOM 37 CD GLU A 3 10.147 9.569 2.429 1.00 0.00 C +ATOM 38 OE1 GLU A 3 10.867 9.434 3.454 1.00 0.00 O +ATOM 39 OE2 GLU A 3 9.139 10.318 2.334 1.00 0.00 O +ATOM 40 C GLU A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 41 O GLU A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 42 N SER A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 43 H SER A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 44 CA SER A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 45 HA SER A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 46 CB SER A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 47 HB2 SER A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 48 HB3 SER A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 49 OG SER A 4 15.859 6.841 -1.197 1.00 0.00 O +ATOM 50 HG SER A 4 16.199 6.389 -1.973 1.00 0.00 H +ATOM 51 C SER A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 52 O SER A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 53 OXT SER A 4 15.742 8.905 0.037 1.00 0.00 O +TER 54 SER A 4 +END diff --git a/4AA-large/val/GQQQ-traj-arrays.npz b/4AA-large/val/GQQQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1531dc3fe86c65ffe3b8dc121f395ce0df80edc6 --- /dev/null +++ b/4AA-large/val/GQQQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:821c69877177e52aa4e4a1fea6e4b420ddfdfa33860929781a0b8594e71010aa +size 1022434777 diff --git a/4AA-large/val/GQQQ-traj-state0.pdb b/4AA-large/val/GQQQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..176b28b83caf95c07284bf6c38b1053d7bde35d7 --- /dev/null +++ b/4AA-large/val/GQQQ-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.575 1.432 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.568 1.434 -0.928 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLN A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLN A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLN A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLN A 2 10.296 2.370 -2.410 1.00 0.00 C +ATOM 21 OE1 GLN A 2 9.554 1.886 -3.263 1.00 0.00 O +ATOM 22 NE2 GLN A 2 11.627 2.308 -2.488 1.00 0.00 N +ATOM 23 HE21 GLN A 2 12.063 1.849 -3.275 1.00 0.00 H +ATOM 24 HE22 GLN A 2 12.192 2.722 -1.760 1.00 0.00 H +ATOM 25 C GLN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O GLN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N GLN A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H GLN A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA GLN A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA GLN A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB GLN A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 32 HB2 GLN A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 33 HB3 GLN A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 34 CG GLN A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 35 HG2 GLN A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 36 HG3 GLN A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 37 CD GLN A 3 10.181 9.612 2.410 1.00 0.00 C +ATOM 38 OE1 GLN A 3 9.408 9.181 3.263 1.00 0.00 O +ATOM 39 NE2 GLN A 3 10.748 10.818 2.488 1.00 0.00 N +ATOM 40 HE21 GLN A 3 10.545 11.418 3.275 1.00 0.00 H +ATOM 41 HE22 GLN A 3 11.377 11.125 1.760 1.00 0.00 H +ATOM 42 C GLN A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 43 O GLN A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 44 N GLN A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 45 H GLN A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 46 CA GLN A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 47 HA GLN A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 48 CB GLN A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 49 HB2 GLN A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 50 HB3 GLN A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 51 CG GLN A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 52 HG2 GLN A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 53 HG3 GLN A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 54 CD GLN A 4 16.534 6.132 -2.410 1.00 0.00 C +ATOM 55 OE1 GLN A 4 15.792 5.649 -3.263 1.00 0.00 O +ATOM 56 NE2 GLN A 4 17.865 6.071 -2.488 1.00 0.00 N +ATOM 57 HE21 GLN A 4 18.301 5.612 -3.275 1.00 0.00 H +ATOM 58 HE22 GLN A 4 18.430 6.484 -1.760 1.00 0.00 H +ATOM 59 C GLN A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 60 O GLN A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 61 OXT GLN A 4 15.741 8.909 0.047 1.00 0.00 O +TER 62 GLN A 4 +END diff --git a/4AA-large/val/GQYQ-traj-arrays.npz b/4AA-large/val/GQYQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2ca5ea22d4cde115972551b91f2ee0db7fb61743 --- /dev/null +++ b/4AA-large/val/GQYQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7d7f72062c87e4dc85f2ab50b48fb8021d9f9deffb310af99f1f7a56949979c5 +size 1088470564 diff --git a/4AA-large/val/GQYQ-traj-state0.pdb b/4AA-large/val/GQYQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1907cfadcb1f89f269471bad48662422f37869f0 --- /dev/null +++ b/4AA-large/val/GQYQ-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-09 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.575 1.438 0.934 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.569 1.424 -0.927 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLN A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLN A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLN A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLN A 2 10.296 2.370 -2.410 1.00 0.00 C +ATOM 21 OE1 GLN A 2 9.554 1.886 -3.263 1.00 0.00 O +ATOM 22 NE2 GLN A 2 11.627 2.308 -2.488 1.00 0.00 N +ATOM 23 HE21 GLN A 2 12.063 1.849 -3.275 1.00 0.00 H +ATOM 24 HE22 GLN A 2 12.192 2.722 -1.760 1.00 0.00 H +ATOM 25 C GLN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O GLN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 N TYR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H TYR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA TYR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA TYR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 CB TYR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 32 HB2 TYR A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 33 HB3 TYR A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 34 CG TYR A 3 10.531 8.755 1.195 1.00 0.00 C +ATOM 35 CD1 TYR A 3 10.335 9.680 2.227 1.00 0.00 C +ATOM 36 HD1 TYR A 3 9.672 9.438 3.058 1.00 0.00 H +ATOM 37 CE1 TYR A 3 10.990 10.917 2.193 1.00 0.00 C +ATOM 38 HE1 TYR A 3 10.837 11.637 2.997 1.00 0.00 H +ATOM 39 CZ TYR A 3 11.841 11.229 1.126 1.00 0.00 C +ATOM 40 OH TYR A 3 12.478 12.430 1.092 1.00 0.00 O +ATOM 41 HH TYR A 3 12.272 12.985 1.848 1.00 0.00 H +ATOM 42 CE2 TYR A 3 12.038 10.303 0.094 1.00 0.00 C +ATOM 43 HE2 TYR A 3 12.700 10.546 -0.737 1.00 0.00 H +ATOM 44 CD2 TYR A 3 11.382 9.067 0.128 1.00 0.00 C +ATOM 45 HD2 TYR A 3 11.535 8.346 -0.676 1.00 0.00 H +ATOM 46 C TYR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 47 O TYR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 48 N GLN A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 49 H GLN A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 50 CA GLN A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 51 HA GLN A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 52 CB GLN A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 53 HB2 GLN A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 54 HB3 GLN A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 55 CG GLN A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 56 HG2 GLN A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 57 HG3 GLN A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 58 CD GLN A 4 16.534 6.132 -2.410 1.00 0.00 C +ATOM 59 OE1 GLN A 4 15.792 5.649 -3.263 1.00 0.00 O +ATOM 60 NE2 GLN A 4 17.865 6.071 -2.488 1.00 0.00 N +ATOM 61 HE21 GLN A 4 18.301 5.612 -3.275 1.00 0.00 H +ATOM 62 HE22 GLN A 4 18.430 6.484 -1.760 1.00 0.00 H +ATOM 63 C GLN A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 64 O GLN A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 65 OXT GLN A 4 15.743 8.907 0.022 1.00 0.00 O +TER 66 GLN A 4 +END diff --git a/4AA-large/val/GSAN-traj-arrays.npz b/4AA-large/val/GSAN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a73591f899d908bf1ebaf707b918e348677c88b3 --- /dev/null +++ b/4AA-large/val/GSAN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3b7d51a55fbf48292771c9c5c63a4cd74c27420ab26ebfc7edd0f54fee008239 +size 757877395 diff --git a/4AA-large/val/GSAN-traj-state0.pdb b/4AA-large/val/GSAN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9d62b1f64ba805005efc197a23cbca61693cbf75 --- /dev/null +++ b/4AA-large/val/GSAN-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.561 1.436 -0.922 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.585 1.426 0.941 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N SER A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H SER A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA SER A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA SER A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB SER A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 SER A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 SER A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 OG SER A 2 9.622 3.079 -1.197 1.00 0.00 O +ATOM 18 HG SER A 2 9.962 2.627 -1.973 1.00 0.00 H +ATOM 19 C SER A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 20 O SER A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 21 N ALA A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 22 H ALA A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 23 CA ALA A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 24 HA ALA A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 25 CB ALA A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 26 HB1 ALA A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 27 HB2 ALA A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 28 HB3 ALA A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 29 C ALA A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 30 O ALA A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 31 N ASN A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 32 H ASN A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 33 CA ASN A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 34 HA ASN A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 35 CB ASN A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 36 HB2 ASN A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 37 HB3 ASN A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 38 CG ASN A 4 15.951 6.820 -1.232 1.00 0.00 C +ATOM 39 OD1 ASN A 4 16.582 7.342 -0.315 1.00 0.00 O +ATOM 40 ND2 ASN A 4 16.542 6.216 -2.266 1.00 0.00 N +ATOM 41 HD21 ASN A 4 17.550 6.175 -2.315 1.00 0.00 H +ATOM 42 HD22 ASN A 4 15.978 5.802 -2.994 1.00 0.00 H +ATOM 43 C ASN A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 44 O ASN A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 45 OXT ASN A 4 15.739 8.918 0.070 1.00 0.00 O +TER 46 ASN A 4 +END diff --git a/4AA-large/val/GSDV-traj-arrays.npz b/4AA-large/val/GSDV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cc2812c224a311ec205d4024157c6b1d67b8fdd8 --- /dev/null +++ b/4AA-large/val/GSDV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c81350a0eb67a5a603c078ad0da88436449d27b4cf5bf7582f34cec1bb58caae +size 824131218 diff --git a/4AA-large/val/GSDV-traj-state0.pdb b/4AA-large/val/GSDV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d0cb49641efb113db5414dd1ffc35d49911a7c41 --- /dev/null +++ b/4AA-large/val/GSDV-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.570 1.435 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.434 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N SER A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H SER A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA SER A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA SER A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB SER A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 SER A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 SER A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 OG SER A 2 9.622 3.079 -1.197 1.00 0.00 O +ATOM 18 HG SER A 2 9.962 2.627 -1.973 1.00 0.00 H +ATOM 19 C SER A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 20 O SER A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 21 N ASP A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 22 H ASP A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 23 CA ASP A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 24 HA ASP A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 25 CB ASP A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 26 HB2 ASP A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 27 HB3 ASP A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 28 CG ASP A 3 10.539 8.770 1.195 1.00 0.00 C +ATOM 29 OD1 ASP A 3 9.945 9.721 0.620 1.00 0.00 O +ATOM 30 OD2 ASP A 3 11.673 8.837 1.741 1.00 0.00 O +ATOM 31 C ASP A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 32 O ASP A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 33 N VAL A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 34 H VAL A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 35 CA VAL A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 36 HA VAL A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 37 CB VAL A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 38 HB VAL A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 39 CG1 VAL A 4 13.951 7.556 -2.490 1.00 0.00 C +ATOM 40 HG11 VAL A 4 14.312 8.585 -2.481 1.00 0.00 H +ATOM 41 HG12 VAL A 4 14.336 7.043 -3.371 1.00 0.00 H +ATOM 42 HG13 VAL A 4 12.861 7.554 -2.517 1.00 0.00 H +ATOM 43 CG2 VAL A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 44 HG21 VAL A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 45 HG22 VAL A 4 16.341 6.328 -2.075 1.00 0.00 H +ATOM 46 HG23 VAL A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 47 C VAL A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 48 O VAL A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 49 OXT VAL A 4 15.742 8.911 0.045 1.00 0.00 O +TER 50 VAL A 4 +END diff --git a/4AA-large/val/GSFG-traj-arrays.npz b/4AA-large/val/GSFG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dc71fcfc61395e8036ca2b1c0a74be0ab380126f --- /dev/null +++ b/4AA-large/val/GSFG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:33722420c0d169575154ef37886c83d5b6dbe6de8028475eb8fd7d9951a9fc01 +size 807205167 diff --git a/4AA-large/val/GSFG-traj-state0.pdb b/4AA-large/val/GSFG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..af3c74cd996396f1a1fc190c58887a1b70bfd1df --- /dev/null +++ b/4AA-large/val/GSFG-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.566 1.436 -0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.435 0.932 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N SER A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H SER A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA SER A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA SER A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB SER A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 SER A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 SER A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 OG SER A 2 9.622 3.079 -1.197 1.00 0.00 O +ATOM 18 HG SER A 2 9.962 2.627 -1.973 1.00 0.00 H +ATOM 19 C SER A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 20 O SER A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 21 N PHE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 22 H PHE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 23 CA PHE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 24 HA PHE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 25 CB PHE A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 26 HB2 PHE A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 27 HB3 PHE A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 28 CG PHE A 3 10.465 8.786 1.321 1.00 0.00 C +ATOM 29 CD1 PHE A 3 10.186 9.620 2.410 1.00 0.00 C +ATOM 30 HD1 PHE A 3 9.506 9.285 3.193 1.00 0.00 H +ATOM 31 CE1 PHE A 3 10.780 10.885 2.492 1.00 0.00 C +ATOM 32 HE1 PHE A 3 10.563 11.535 3.340 1.00 0.00 H +ATOM 33 CZ PHE A 3 11.653 11.316 1.486 1.00 0.00 C +ATOM 34 HZ PHE A 3 12.115 12.301 1.550 1.00 0.00 H +ATOM 35 CE2 PHE A 3 11.932 10.481 0.397 1.00 0.00 C +ATOM 36 HE2 PHE A 3 12.611 10.816 -0.386 1.00 0.00 H +ATOM 37 CD2 PHE A 3 11.338 9.216 0.315 1.00 0.00 C +ATOM 38 HD2 PHE A 3 11.555 8.566 -0.533 1.00 0.00 H +ATOM 39 C PHE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 40 O PHE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 41 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 42 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 43 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 44 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 45 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 46 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 47 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 48 OXT GLY A 4 15.721 8.899 -0.040 1.00 0.00 O +TER 49 GLY A 4 +END diff --git a/4AA-large/val/GTAM-traj-arrays.npz b/4AA-large/val/GTAM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3e10ba1570c6822ad54f968209a90f7c8152f5d6 --- /dev/null +++ b/4AA-large/val/GTAM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:43e3a68b8c3d1152b9cba2af1975d89764f4b6ceb603b4ceb9a38ff07be60ce0 +size 858074331 diff --git a/4AA-large/val/GTAM-traj-state0.pdb b/4AA-large/val/GTAM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6945265eb64bfe28cfe671f9a2f1bb5e7c5e2117 --- /dev/null +++ b/4AA-large/val/GTAM-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.579 1.436 0.937 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.558 1.439 -0.920 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N ALA A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H ALA A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA ALA A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA ALA A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB ALA A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 32 C ALA A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 33 O ALA A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 34 N MET A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 35 H MET A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 36 CA MET A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 37 HA MET A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 38 CB MET A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 39 HB2 MET A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 40 HB3 MET A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 41 CG MET A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 42 HG2 MET A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 43 HG3 MET A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 44 SD MET A 4 16.611 5.992 -2.652 1.00 0.00 S +ATOM 45 CE MET A 4 18.356 6.150 -2.341 1.00 0.00 C +ATOM 46 HE1 MET A 4 18.603 5.665 -1.397 1.00 0.00 H +ATOM 47 HE2 MET A 4 18.914 5.677 -3.149 1.00 0.00 H +ATOM 48 HE3 MET A 4 18.622 7.206 -2.287 1.00 0.00 H +ATOM 49 C MET A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 50 O MET A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 51 OXT MET A 4 15.741 8.904 0.060 1.00 0.00 O +TER 52 MET A 4 +END diff --git a/4AA-large/val/GTDS-traj-arrays.npz b/4AA-large/val/GTDS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..29f82158f5984df416c055e5772a3d8b732047cb --- /dev/null +++ b/4AA-large/val/GTDS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d0ec5978536919c1d41928abf430dfa5c35f6579e1f0e82519506c08d96af8eb +size 790880888 diff --git a/4AA-large/val/GTDS-traj-state0.pdb b/4AA-large/val/GTDS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..49ad38563e0807e87563e225c7ebdf9f73ce1e20 --- /dev/null +++ b/4AA-large/val/GTDS-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.587 1.437 0.944 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.550 1.440 -0.914 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N ASP A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H ASP A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA ASP A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA ASP A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB ASP A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 ASP A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 ASP A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 CG ASP A 3 10.539 8.770 1.195 1.00 0.00 C +ATOM 32 OD1 ASP A 3 9.945 9.721 0.620 1.00 0.00 O +ATOM 33 OD2 ASP A 3 11.673 8.837 1.741 1.00 0.00 O +ATOM 34 C ASP A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 35 O ASP A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 36 N SER A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 37 H SER A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 38 CA SER A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 39 HA SER A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 40 CB SER A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 41 HB2 SER A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 42 HB3 SER A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 43 OG SER A 4 15.859 6.841 -1.197 1.00 0.00 O +ATOM 44 HG SER A 4 16.199 6.389 -1.973 1.00 0.00 H +ATOM 45 C SER A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 46 O SER A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 47 OXT SER A 4 15.742 8.908 0.033 1.00 0.00 O +TER 48 SER A 4 +END diff --git a/4AA-large/val/GTTW-traj-arrays.npz b/4AA-large/val/GTTW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..421d150a3f920d2e3cc52c0b54ae0507f2e44095 --- /dev/null +++ b/4AA-large/val/GTTW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8375dd60acaa4997260cdd634d2267ad4b5f6a225e7032b7d64150dee23d4e98 +size 1040452057 diff --git a/4AA-large/val/GTTW-traj-state0.pdb b/4AA-large/val/GTTW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..64cf7adfaef5fe276eeb1d3250390b36b89482d9 --- /dev/null +++ b/4AA-large/val/GTTW-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.560 1.437 -0.922 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.580 1.430 0.937 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 N THR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H THR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA THR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA THR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB THR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB THR A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 30 CG2 THR A 3 8.316 7.645 1.244 1.00 0.00 C +ATOM 31 HG21 THR A 3 7.805 6.683 1.271 1.00 0.00 H +ATOM 32 HG22 THR A 3 8.041 8.226 2.125 1.00 0.00 H +ATOM 33 HG23 THR A 3 8.021 8.187 0.346 1.00 0.00 H +ATOM 34 OG1 THR A 3 10.210 6.710 2.411 1.00 0.00 O +ATOM 35 HG1 THR A 3 9.969 7.222 3.187 1.00 0.00 H +ATOM 36 C THR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 37 O THR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 38 N TRP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 39 H TRP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 40 CA TRP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 41 HA TRP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 42 CB TRP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 43 HB2 TRP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 44 HB3 TRP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 45 CG TRP A 4 15.935 6.769 -1.321 1.00 0.00 C +ATOM 46 CD1 TRP A 4 16.660 6.198 -2.293 1.00 0.00 C +ATOM 47 HD1 TRP A 4 16.161 5.718 -3.135 1.00 0.00 H +ATOM 48 NE1 TRP A 4 18.036 6.380 -1.950 1.00 0.00 N +ATOM 49 HE1 TRP A 4 18.824 6.057 -2.493 1.00 0.00 H +ATOM 50 CE2 TRP A 4 18.111 7.033 -0.817 1.00 0.00 C +ATOM 51 CZ2 TRP A 4 19.261 7.422 -0.120 1.00 0.00 C +ATOM 52 HZ2 TRP A 4 20.247 7.180 -0.517 1.00 0.00 H +ATOM 53 CH2 TRP A 4 19.050 8.111 1.069 1.00 0.00 C +ATOM 54 HH2 TRP A 4 19.900 8.444 1.664 1.00 0.00 H +ATOM 55 CZ3 TRP A 4 17.800 8.378 1.505 1.00 0.00 C +ATOM 56 HZ3 TRP A 4 17.653 8.919 2.440 1.00 0.00 H +ATOM 57 CE3 TRP A 4 16.656 7.976 0.786 1.00 0.00 C +ATOM 58 HE3 TRP A 4 15.662 8.209 1.168 1.00 0.00 H +ATOM 59 CD2 TRP A 4 16.869 7.282 -0.412 1.00 0.00 C +ATOM 60 C TRP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 61 O TRP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 62 OXT TRP A 4 15.731 8.919 0.040 1.00 0.00 O +TER 63 TRP A 4 +END diff --git a/4AA-large/val/GVIG-traj-arrays.npz b/4AA-large/val/GVIG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9137868ef49078e14e0ff3092a4d10ea379ce0e6 --- /dev/null +++ b/4AA-large/val/GVIG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:788772d4ab78ba03bd6f019a902a9cf24ce5260b6156266def7c3a9a216b0e63 +size 873973037 diff --git a/4AA-large/val/GVIG-traj-state0.pdb b/4AA-large/val/GVIG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8e2cb6bb1c0a7ea1b36db9e8f8bdade87e500d91 --- /dev/null +++ b/4AA-large/val/GVIG-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.565 1.432 0.925 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.570 1.444 -0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N VAL A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H VAL A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA VAL A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA VAL A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB VAL A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB VAL A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 CG1 VAL A 2 7.713 3.793 -2.490 1.00 0.00 C +ATOM 17 HG11 VAL A 2 8.074 4.822 -2.481 1.00 0.00 H +ATOM 18 HG12 VAL A 2 8.099 3.281 -3.371 1.00 0.00 H +ATOM 19 HG13 VAL A 2 6.623 3.791 -2.517 1.00 0.00 H +ATOM 20 CG2 VAL A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 21 HG21 VAL A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 22 HG22 VAL A 2 10.103 2.566 -2.075 1.00 0.00 H +ATOM 23 HG23 VAL A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 24 C VAL A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 25 O VAL A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 26 N ILE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 27 H ILE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 28 CA ILE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 29 HA ILE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 30 CB ILE A 3 9.799 7.388 1.245 1.00 0.00 C +ATOM 31 HB ILE A 3 8.719 7.533 1.246 1.00 0.00 H +ATOM 32 CG2 ILE A 3 10.207 6.608 2.490 1.00 0.00 C +ATOM 33 HG21 ILE A 3 11.288 6.463 2.491 1.00 0.00 H +ATOM 34 HG22 ILE A 3 9.916 7.165 3.381 1.00 0.00 H +ATOM 35 HG23 ILE A 3 9.711 5.638 2.491 1.00 0.00 H +ATOM 36 CG1 ILE A 3 10.494 8.746 1.245 1.00 0.00 C +ATOM 37 HG12 ILE A 3 11.574 8.602 1.245 1.00 0.00 H +ATOM 38 HG13 ILE A 3 10.202 9.304 0.355 1.00 0.00 H +ATOM 39 CD1 ILE A 3 10.085 9.526 2.490 1.00 0.00 C +ATOM 40 HD11 ILE A 3 10.377 8.969 3.381 1.00 0.00 H +ATOM 41 HD12 ILE A 3 10.582 10.496 2.491 1.00 0.00 H +ATOM 42 HD13 ILE A 3 9.005 9.671 2.491 1.00 0.00 H +ATOM 43 C ILE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 44 O ILE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 45 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 46 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 47 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 48 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 49 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 50 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 51 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 52 OXT GLY A 4 15.721 8.898 -0.010 1.00 0.00 O +TER 53 GLY A 4 +END diff --git a/4AA-large/val/GVKG-traj-arrays.npz b/4AA-large/val/GVKG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e49baf745c209fd8a3b161e429862223b169efd0 --- /dev/null +++ b/4AA-large/val/GVKG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0c363974420ae647f6453f0d10a0bce31d5afbdcbe7177a3c6d3f39655583078 +size 923541372 diff --git a/4AA-large/val/GVKG-traj-state0.pdb b/4AA-large/val/GVKG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a3ae2368cdfbde57e4e67a2274107029521c332d --- /dev/null +++ b/4AA-large/val/GVKG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.581 1.430 0.938 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.561 1.437 -0.922 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N VAL A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H VAL A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA VAL A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA VAL A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB VAL A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB VAL A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 CG1 VAL A 2 7.713 3.793 -2.490 1.00 0.00 C +ATOM 17 HG11 VAL A 2 8.074 4.822 -2.481 1.00 0.00 H +ATOM 18 HG12 VAL A 2 8.099 3.281 -3.371 1.00 0.00 H +ATOM 19 HG13 VAL A 2 6.623 3.791 -2.517 1.00 0.00 H +ATOM 20 CG2 VAL A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 21 HG21 VAL A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 22 HG22 VAL A 2 10.103 2.566 -2.075 1.00 0.00 H +ATOM 23 HG23 VAL A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 24 C VAL A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 25 O VAL A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 26 N LYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 27 H LYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 28 CA LYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 29 HA LYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 30 CB LYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 31 HB2 LYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 32 HB3 LYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 33 CG LYS A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 34 HG2 LYS A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 35 HG3 LYS A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 36 CD LYS A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 37 HD2 LYS A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 38 HD3 LYS A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 39 CE LYS A 3 10.869 10.928 2.389 1.00 0.00 C +ATOM 40 HE2 LYS A 3 11.947 10.769 2.380 1.00 0.00 H +ATOM 41 HE3 LYS A 3 10.575 11.471 1.491 1.00 0.00 H +ATOM 42 NZ LYS A 3 10.499 11.712 3.577 1.00 0.00 N +ATOM 43 HZ1 LYS A 3 10.772 11.209 4.410 1.00 0.00 H +ATOM 44 HZ2 LYS A 3 10.972 12.604 3.552 1.00 0.00 H +ATOM 45 HZ3 LYS A 3 9.500 11.860 3.585 1.00 0.00 H +ATOM 46 C LYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 47 O LYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.721 8.898 -0.022 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-large/val/GYGN-traj-arrays.npz b/4AA-large/val/GYGN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d0ec49140d4b3ef9cc3a0d6c3a512f09de1d2c7b --- /dev/null +++ b/4AA-large/val/GYGN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3817d2d1f43927a6fe6b0d691f44d4fb199b32a87003ff0e63f9c5bb51b0b7ce +size 875231786 diff --git a/4AA-large/val/GYGN-traj-state0.pdb b/4AA-large/val/GYGN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5da11b371bb3aae24e8e16f81e7baf76122ed67e --- /dev/null +++ b/4AA-large/val/GYGN-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.575 1.426 -0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.445 0.932 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N TYR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H TYR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA TYR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA TYR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB TYR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 TYR A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 TYR A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG TYR A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 CD1 TYR A 2 10.429 2.474 -2.227 1.00 0.00 C +ATOM 19 HD1 TYR A 2 9.905 2.001 -3.058 1.00 0.00 H +ATOM 20 CE1 TYR A 2 11.828 2.477 -2.193 1.00 0.00 C +ATOM 21 HE1 TYR A 2 12.394 2.006 -2.997 1.00 0.00 H +ATOM 22 CZ TYR A 2 12.501 3.084 -1.126 1.00 0.00 C +ATOM 23 OH TYR A 2 13.860 3.087 -1.092 1.00 0.00 O +ATOM 24 HH TYR A 2 14.255 2.646 -1.848 1.00 0.00 H +ATOM 25 CE2 TYR A 2 11.774 3.689 -0.094 1.00 0.00 C +ATOM 26 HE2 TYR A 2 12.298 4.162 0.737 1.00 0.00 H +ATOM 27 CD2 TYR A 2 10.374 3.686 -0.128 1.00 0.00 C +ATOM 28 HD2 TYR A 2 9.808 4.157 0.676 1.00 0.00 H +ATOM 29 C TYR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 30 O TYR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 31 N GLY A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 32 H GLY A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 33 CA GLY A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 34 HA2 GLY A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 35 HA3 GLY A 3 9.916 7.166 0.890 1.00 0.00 H +ATOM 36 C GLY A 3 11.719 6.431 0.000 1.00 0.00 C +ATOM 37 O GLY A 3 12.215 5.306 0.000 1.00 0.00 O +ATOM 38 N ASN A 4 12.452 7.547 0.000 1.00 0.00 N +ATOM 39 H ASN A 4 11.998 8.449 0.000 1.00 0.00 H +ATOM 40 CA ASN A 4 13.901 7.511 0.000 1.00 0.00 C +ATOM 41 HA ASN A 4 14.252 6.989 0.890 1.00 0.00 H +ATOM 42 CB ASN A 4 14.432 6.787 -1.232 1.00 0.00 C +ATOM 43 HB2 ASN A 4 14.059 5.763 -1.241 1.00 0.00 H +ATOM 44 HB3 ASN A 4 14.096 7.303 -2.131 1.00 0.00 H +ATOM 45 CG ASN A 4 15.954 6.750 -1.232 1.00 0.00 C +ATOM 46 OD1 ASN A 4 16.590 7.264 -0.315 1.00 0.00 O +ATOM 47 ND2 ASN A 4 16.537 6.138 -2.266 1.00 0.00 N +ATOM 48 HD21 ASN A 4 17.544 6.085 -2.315 1.00 0.00 H +ATOM 49 HD22 ASN A 4 15.968 5.731 -2.994 1.00 0.00 H +ATOM 50 C ASN A 4 14.483 8.917 0.000 1.00 0.00 C +ATOM 51 O ASN A 4 13.743 9.899 0.000 1.00 0.00 O +ATOM 52 OXT ASN A 4 15.767 8.852 0.072 1.00 0.00 O +TER 53 ASN A 4 +END diff --git a/4AA-large/val/HARK-traj-arrays.npz b/4AA-large/val/HARK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..88370910afd7861683501eaefcc0d298886e6fe1 --- /dev/null +++ b/4AA-large/val/HARK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6dc03379e5e6bdd337c864f78ab5673dadf60a0b5680b05f30613e59c84b6c38 +size 1270119079 diff --git a/4AA-large/val/HARK-traj-state0.pdb b/4AA-large/val/HARK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4b1fd3a6185628be97edcec16e8e19feda57da20 --- /dev/null +++ b/4AA-large/val/HARK-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.495 1.308 0.838 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.642 1.440 -0.986 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 41 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 44 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 45 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 46 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 47 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 48 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 49 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 50 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 51 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 52 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 68 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 69 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 70 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 71 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 72 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 73 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 74 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT LYS A 4 15.666 9.051 0.040 1.00 0.00 O +TER 77 LYS A 4 +END diff --git a/4AA-large/val/HCLR-traj-arrays.npz b/4AA-large/val/HCLR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6a33e7ca5a900105e6b34d4202d3a5bb7d612454 --- /dev/null +++ b/4AA-large/val/HCLR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e31d30a63c010e08d1a5c487f9e6b213e7f5189e87c9da039eec58953a11d68f +size 1240835394 diff --git a/4AA-large/val/HCLR-traj-state0.pdb b/4AA-large/val/HCLR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ae028eaadbb7e80e16978f8b822ec90175f9fbda --- /dev/null +++ b/4AA-large/val/HCLR-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.496 1.305 0.838 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.642 1.446 -0.987 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 28 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 29 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 41 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 42 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 43 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 44 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 47 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 48 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 63 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 64 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 65 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 66 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 67 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 68 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 69 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 70 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 71 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 72 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT ARG A 4 15.665 9.055 0.055 1.00 0.00 O +TER 75 ARG A 4 +END diff --git a/4AA-large/val/HGTF-traj-arrays.npz b/4AA-large/val/HGTF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9e235de6ddce60afe1b3768e29b133be265c4bca --- /dev/null +++ b/4AA-large/val/HGTF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c3a73d3f0b5dbec8469c37c0b064ad77eff3205388e0de86c122e8331d5c22d7 +size 1021502391 diff --git a/4AA-large/val/HGTF-traj-state0.pdb b/4AA-large/val/HGTF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9401a0d40ffb30d664841cf122d7ac0c0b4dd72a --- /dev/null +++ b/4AA-large/val/HGTF-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.653 1.440 -0.994 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.491 1.312 0.834 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N THR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H THR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA THR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA THR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB THR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB THR A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 33 CG2 THR A 3 8.210 7.705 1.244 1.00 0.00 C +ATOM 34 HG21 THR A 3 7.723 6.730 1.271 1.00 0.00 H +ATOM 35 HG22 THR A 3 7.921 8.279 2.125 1.00 0.00 H +ATOM 36 HG23 THR A 3 7.902 8.240 0.346 1.00 0.00 H +ATOM 37 OG1 THR A 3 10.126 6.817 2.411 1.00 0.00 O +ATOM 38 HG1 THR A 3 9.873 7.322 3.187 1.00 0.00 H +ATOM 39 C THR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 40 O THR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 41 N PHE A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 42 H PHE A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 43 CA PHE A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 44 HA PHE A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 45 CB PHE A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 46 HB2 PHE A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 47 HB3 PHE A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 48 CG PHE A 4 15.848 7.015 -1.321 1.00 0.00 C +ATOM 49 CD1 PHE A 4 16.472 6.394 -2.410 1.00 0.00 C +ATOM 50 HD1 PHE A 4 15.869 5.934 -3.193 1.00 0.00 H +ATOM 51 CE1 PHE A 4 17.869 6.363 -2.492 1.00 0.00 C +ATOM 52 HE1 PHE A 4 18.355 5.880 -3.340 1.00 0.00 H +ATOM 53 CZ PHE A 4 18.643 6.954 -1.486 1.00 0.00 C +ATOM 54 HZ PHE A 4 19.731 6.930 -1.550 1.00 0.00 H +ATOM 55 CE2 PHE A 4 18.019 7.575 -0.397 1.00 0.00 C +ATOM 56 HE2 PHE A 4 18.622 8.035 0.386 1.00 0.00 H +ATOM 57 CD2 PHE A 4 16.622 7.605 -0.315 1.00 0.00 C +ATOM 58 HD2 PHE A 4 16.137 8.089 0.533 1.00 0.00 H +ATOM 59 C PHE A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 60 O PHE A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 61 OXT PHE A 4 15.596 9.159 0.078 1.00 0.00 O +TER 62 PHE A 4 +END diff --git a/4AA-large/val/HITL-traj-arrays.npz b/4AA-large/val/HITL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e81a0490b18f6ab95c4b2e968b5c1a3d8c432667 --- /dev/null +++ b/4AA-large/val/HITL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6a31a49c104d6e8877a75eebd0564c492c224bb165be5e0e5cad87c116cff93a +size 1207483024 diff --git a/4AA-large/val/HITL-traj-state0.pdb b/4AA-large/val/HITL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ded0e5e5bc65c03dbe501c294eab692d9294fc5 --- /dev/null +++ b/4AA-large/val/HITL-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.636 1.442 -0.983 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.496 1.309 0.839 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 25 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 26 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 27 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 28 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 29 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 30 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 31 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 32 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 33 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 34 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 35 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 36 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 37 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 45 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 46 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 47 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 48 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 49 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 50 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 51 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 63 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 64 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 65 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 66 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 67 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 68 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 69 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 70 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT LEU A 4 15.666 9.060 0.057 1.00 0.00 O +TER 73 LEU A 4 +END diff --git a/4AA-large/val/HLRF-traj-arrays.npz b/4AA-large/val/HLRF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e46e26b0934b22459a1a2049d27fe74d79ac80ef --- /dev/null +++ b/4AA-large/val/HLRF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b7d657a25495fd0234509be86264e2c9a0a52835f0a56c1730e4622fb37dcfe +size 1389349343 diff --git a/4AA-large/val/HLRF-traj-state0.pdb b/4AA-large/val/HLRF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..75d554479196618b6f0ee806324175f151ad19e8 --- /dev/null +++ b/4AA-large/val/HLRF-traj-state0.pdb @@ -0,0 +1,86 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.641 1.446 -0.987 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.495 1.309 0.837 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 30 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 31 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 32 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 33 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 36 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 53 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 54 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 55 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 56 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 57 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 58 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 59 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 60 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 61 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 71 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 72 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 73 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 74 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 75 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 76 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 77 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 78 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 79 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 80 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 81 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 82 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 83 OXT PHE A 4 15.662 9.064 0.054 1.00 0.00 O +TER 84 PHE A 4 +END diff --git a/4AA-large/val/HNNS-traj-arrays.npz b/4AA-large/val/HNNS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1bd5405b9ec2caf1e76cd8b053cc37a9c1a6a0ba --- /dev/null +++ b/4AA-large/val/HNNS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:338fbaf2a6df1a736d50bd5c9ce93cc0acb393f03480f4c2fc3400322b3d3f6b +size 990784180 diff --git a/4AA-large/val/HNNS-traj-state0.pdb b/4AA-large/val/HNNS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a951c1bf6804c0d72c4396387e57e2535d74fd24 --- /dev/null +++ b/4AA-large/val/HNNS-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.640 1.444 -0.986 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.494 1.313 0.838 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 28 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 29 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 30 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 31 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 32 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 42 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 43 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 44 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 45 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 46 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 56 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 57 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT SER A 4 15.666 9.052 0.037 1.00 0.00 O +TER 60 SER A 4 +END diff --git a/4AA-large/val/HPLP-traj-arrays.npz b/4AA-large/val/HPLP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0bb1f130abb4393797eade4df50048a2da5627ba --- /dev/null +++ b/4AA-large/val/HPLP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3839a2c6f91f6dd0fcdbd911b779f2f262a58e809a56293ad80562bbd1c0a824 +size 1125403690 diff --git a/4AA-large/val/HPLP-traj-state0.pdb b/4AA-large/val/HPLP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e55d234bdb76b35158530d239d789fe18ee63e7 --- /dev/null +++ b/4AA-large/val/HPLP-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.497 1.299 0.838 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.642 1.438 -0.987 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 22 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 23 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 24 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 25 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 26 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 27 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 28 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 29 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 30 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 31 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 32 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 33 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 34 N LEU A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 35 H LEU A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 36 CA LEU A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 37 HA LEU A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 38 CB LEU A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 41 CG LEU A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 42 HG LEU A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.037 1.151 5.103 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.959 1.019 5.197 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.533 0.718 5.972 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.269 2.215 5.045 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.698 -1.467 4.787 1.00 0.00 H +ATOM 50 HD23 LEU A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 51 C LEU A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 52 O LEU A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 53 N PRO A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 54 CD PRO A 4 11.732 1.483 4.583 1.00 0.00 C +ATOM 55 HD2 PRO A 4 11.481 0.463 4.294 1.00 0.00 H +ATOM 56 HD3 PRO A 4 10.822 2.016 4.858 1.00 0.00 H +ATOM 57 CG PRO A 4 12.774 1.536 5.661 1.00 0.00 C +ATOM 58 HG2 PRO A 4 12.759 0.598 6.216 1.00 0.00 H +ATOM 59 HG3 PRO A 4 12.565 2.362 6.341 1.00 0.00 H +ATOM 60 CB PRO A 4 14.093 1.739 4.955 1.00 0.00 C +ATOM 61 HB2 PRO A 4 14.636 0.794 4.931 1.00 0.00 H +ATOM 62 HB3 PRO A 4 14.680 2.481 5.497 1.00 0.00 H +ATOM 63 CA PRO A 4 13.824 2.231 3.505 1.00 0.00 C +ATOM 64 HA PRO A 4 14.173 3.264 3.524 1.00 0.00 H +ATOM 65 C PRO A 4 14.439 1.511 2.314 1.00 0.00 C +ATOM 66 O PRO A 4 13.723 1.022 1.443 1.00 0.00 O +ATOM 67 OXT PRO A 4 15.722 1.550 2.433 1.00 0.00 O +TER 68 PRO A 4 +END diff --git a/4AA-large/val/HPTK-traj-arrays.npz b/4AA-large/val/HPTK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..399dd014280a6240b532580110b7a4c226387dff --- /dev/null +++ b/4AA-large/val/HPTK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3263614f803bb85543c6cf0497f2e4add9eab83054de187c815f97082a94265c +size 1174372132 diff --git a/4AA-large/val/HPTK-traj-state0.pdb b/4AA-large/val/HPTK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e2fb326ec6a4a397653f3f431e95436a62fb200f --- /dev/null +++ b/4AA-large/val/HPTK-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.646 1.442 -0.991 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.484 1.306 0.827 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 22 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 23 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 24 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 25 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 26 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 27 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 28 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 29 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 30 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 31 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 32 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 33 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 34 N THR A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 35 H THR A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 36 CA THR A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 37 HA THR A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 38 CB THR A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 39 HB THR A 3 10.329 0.627 3.491 1.00 0.00 H +ATOM 40 CG2 THR A 3 8.325 0.876 2.753 1.00 0.00 C +ATOM 41 HG21 THR A 3 7.829 1.309 1.885 1.00 0.00 H +ATOM 42 HG22 THR A 3 8.093 -0.188 2.811 1.00 0.00 H +ATOM 43 HG23 THR A 3 7.975 1.374 3.657 1.00 0.00 H +ATOM 44 OG1 THR A 3 10.293 0.407 1.436 1.00 0.00 O +ATOM 45 HG1 THR A 3 10.088 -0.530 1.487 1.00 0.00 H +ATOM 46 C THR A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 47 O THR A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 48 N LYS A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 49 H LYS A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 50 CA LYS A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 51 HA LYS A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 52 CB LYS A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 53 HB2 LYS A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 54 HB3 LYS A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 55 CG LYS A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 56 HG2 LYS A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 57 HG3 LYS A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 58 CD LYS A 4 16.307 5.155 3.562 1.00 0.00 C +ATOM 59 HD2 LYS A 4 15.959 5.659 2.660 1.00 0.00 H +ATOM 60 HD3 LYS A 4 15.910 5.666 4.439 1.00 0.00 H +ATOM 61 CE LYS A 4 17.831 5.185 3.604 1.00 0.00 C +ATOM 62 HE2 LYS A 4 18.180 4.682 4.507 1.00 0.00 H +ATOM 63 HE3 LYS A 4 18.230 4.674 2.728 1.00 0.00 H +ATOM 64 NZ LYS A 4 18.294 6.580 3.611 1.00 0.00 N +ATOM 65 HZ1 LYS A 4 17.926 7.053 4.424 1.00 0.00 H +ATOM 66 HZ2 LYS A 4 19.304 6.599 3.640 1.00 0.00 H +ATOM 67 HZ3 LYS A 4 17.972 7.046 2.775 1.00 0.00 H +ATOM 68 C LYS A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 69 O LYS A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 70 OXT LYS A 4 15.657 1.586 4.718 1.00 0.00 O +TER 71 LYS A 4 +END diff --git a/4AA-large/val/HQSE-traj-arrays.npz b/4AA-large/val/HQSE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fe55d7a00208b3e2f29ab9055b5c3f2f9645dbea --- /dev/null +++ b/4AA-large/val/HQSE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e2bd1fc4a403841160127c2af3ad692296f14ba0823be99e85e5cf484abaf117 +size 1058032560 diff --git a/4AA-large/val/HQSE-traj-state0.pdb b/4AA-large/val/HQSE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..af756456484135b111531eba2db24107a2db59e6 --- /dev/null +++ b/4AA-large/val/HQSE-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.496 1.311 0.839 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.641 1.437 -0.986 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 31 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 32 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 33 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 34 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 35 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 45 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 46 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 58 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 59 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 60 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 61 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT GLU A 4 15.665 9.052 0.062 1.00 0.00 O +TER 64 GLU A 4 +END diff --git a/4AA-large/val/HSPS-traj-arrays.npz b/4AA-large/val/HSPS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..032f452937a89cf2461b4d11faffa12089dda0c5 --- /dev/null +++ b/4AA-large/val/HSPS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ff955c8b5098164581536ba693df6624235a81a082f12e27917690179194541b +size 941317816 diff --git a/4AA-large/val/HSPS-traj-state0.pdb b/4AA-large/val/HSPS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6854c9d5753eeb1967c36fa3ead059e6cffd25d1 --- /dev/null +++ b/4AA-large/val/HSPS-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.641 1.447 -0.987 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.493 1.310 0.837 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 28 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 29 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 33 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 34 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 35 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 36 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 37 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 38 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 39 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 40 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 41 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 42 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 43 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 44 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 45 N SER A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 46 H SER A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 47 CA SER A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 48 HA SER A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 49 CB SER A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 50 HB2 SER A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 51 HB3 SER A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 52 OG SER A 4 8.428 10.720 -3.762 1.00 0.00 O +ATOM 53 HG SER A 4 7.498 10.953 -3.813 1.00 0.00 H +ATOM 54 C SER A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 55 O SER A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 56 OXT SER A 4 10.698 11.503 -3.521 1.00 0.00 O +TER 57 SER A 4 +END diff --git a/4AA-large/val/IAYQ-traj-arrays.npz b/4AA-large/val/IAYQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f6f7cd06f1a0b3a8c6c11756c02fc4e6440304d6 --- /dev/null +++ b/4AA-large/val/IAYQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1479a141dc85cfb8b30c3cab0de5105cbd0a1d40556eda99668e23c9825b087d +size 1173344201 diff --git a/4AA-large/val/IAYQ-traj-state0.pdb b/4AA-large/val/IAYQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..320afbaa1f48e9c0eb7a797530138df0fd053ae6 --- /dev/null +++ b/4AA-large/val/IAYQ-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.800 1.464 -1.085 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.259 0.605 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 40 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 41 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 42 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 43 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 44 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 45 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 46 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 47 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 48 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 49 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 50 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 51 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 64 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 65 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 66 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 67 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 68 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT GLN A 4 15.667 9.051 0.022 1.00 0.00 O +TER 71 GLN A 4 +END diff --git a/4AA-large/val/IGGF-traj-arrays.npz b/4AA-large/val/IGGF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1487f2b54b8fb39648f92441f205227e06ab86db --- /dev/null +++ b/4AA-large/val/IGGF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f65e1f8d78289c2e54bc90422ff1a36f078b2c9969f47ddc5d9935ded8251aa9 +size 940996948 diff --git a/4AA-large/val/IGGF-traj-state0.pdb b/4AA-large/val/IGGF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bce0d568e85fc3bf1bab2a97ac770e22e4c95348 --- /dev/null +++ b/4AA-large/val/IGGF-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.324 1.260 0.604 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.803 1.463 -1.087 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 34 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 35 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 36 N PHE A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 37 H PHE A 4 11.871 8.599 0.000 1.00 0.00 H +ATOM 38 CA PHE A 4 13.796 7.708 0.000 1.00 0.00 C +ATOM 39 HA PHE A 4 14.160 7.194 0.890 1.00 0.00 H +ATOM 40 CB PHE A 4 14.345 6.996 -1.232 1.00 0.00 C +ATOM 41 HB2 PHE A 4 13.997 5.964 -1.241 1.00 0.00 H +ATOM 42 HB3 PHE A 4 13.997 7.505 -2.131 1.00 0.00 H +ATOM 43 CG PHE A 4 15.852 6.945 -1.321 1.00 0.00 C +ATOM 44 CD1 PHE A 4 16.467 6.316 -2.410 1.00 0.00 C +ATOM 45 HD1 PHE A 4 15.860 5.864 -3.193 1.00 0.00 H +ATOM 46 CE1 PHE A 4 17.864 6.269 -2.492 1.00 0.00 C +ATOM 47 HE1 PHE A 4 18.344 5.779 -3.340 1.00 0.00 H +ATOM 48 CZ PHE A 4 18.645 6.850 -1.486 1.00 0.00 C +ATOM 49 HZ PHE A 4 19.733 6.813 -1.550 1.00 0.00 H +ATOM 50 CE2 PHE A 4 18.029 7.478 -0.397 1.00 0.00 C +ATOM 51 HE2 PHE A 4 18.637 7.931 0.386 1.00 0.00 H +ATOM 52 CD2 PHE A 4 16.632 7.526 -0.315 1.00 0.00 C +ATOM 53 HD2 PHE A 4 16.153 8.015 0.533 1.00 0.00 H +ATOM 54 C PHE A 4 14.344 9.128 0.000 1.00 0.00 C +ATOM 55 O PHE A 4 13.581 10.091 0.000 1.00 0.00 O +ATOM 56 OXT PHE A 4 15.626 9.091 0.080 1.00 0.00 O +TER 57 PHE A 4 +END diff --git a/4AA-large/val/IHSL-traj-arrays.npz b/4AA-large/val/IHSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3027d117c6ad9686f97efc54d4a611c33c7f4e59 --- /dev/null +++ b/4AA-large/val/IHSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2636b1043f3c8195793e1dbec01d5cf12fedbd318d590acab3c05402abcc2b45 +size 1158015224 diff --git a/4AA-large/val/IHSL-traj-state0.pdb b/4AA-large/val/IHSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e04143c43da7e5df034917264acb26145439953d --- /dev/null +++ b/4AA-large/val/IHSL-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.326 1.261 0.608 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.799 1.460 -1.085 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 31 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 32 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 33 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 34 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 35 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 36 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 37 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 47 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 48 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 58 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 60 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 61 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 62 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 63 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 66 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT LEU A 4 15.666 9.062 0.053 1.00 0.00 O +TER 70 LEU A 4 +END diff --git a/4AA-large/val/IIAE-traj-arrays.npz b/4AA-large/val/IIAE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b5331dc1a31d7469b1f751acb550e0983317ed70 --- /dev/null +++ b/4AA-large/val/IIAE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:40f1ca9569b26e10f17df78d62ab2df8f39ced646864343f79b068a58f5fe57b +size 1108177616 diff --git a/4AA-large/val/IIAE-traj-state0.pdb b/4AA-large/val/IIAE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c3c8e9429db606a9906866dcb329dff1e2dc7c77 --- /dev/null +++ b/4AA-large/val/IIAE-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.797 1.460 -1.084 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.328 1.258 0.610 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 27 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 28 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 29 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 30 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 31 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 32 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 33 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 34 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 35 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 36 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 37 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 38 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 39 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 61 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 62 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 63 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 64 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT GLU A 4 15.665 9.050 0.067 1.00 0.00 O +TER 67 GLU A 4 +END diff --git a/4AA-large/val/ILLS-traj-arrays.npz b/4AA-large/val/ILLS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2b8c8dd06453835826fcd85469811f921e628506 --- /dev/null +++ b/4AA-large/val/ILLS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ffb6e294388c9ce150c8f52ccb3df9025678da840271e0a4229ef9c3f8cc86f9 +size 1190877951 diff --git a/4AA-large/val/ILLS-traj-state0.pdb b/4AA-large/val/ILLS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..07a0c2f08ef35923045d07825248da9173361e29 --- /dev/null +++ b/4AA-large/val/ILLS-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.799 1.462 -1.084 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.261 0.607 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 68 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 69 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT SER A 4 15.666 9.052 0.042 1.00 0.00 O +TER 72 SER A 4 +END diff --git a/4AA-large/val/IPSF-traj-arrays.npz b/4AA-large/val/IPSF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..38fdd15f9bb38fa835bd3748fb178f1e35d83c42 --- /dev/null +++ b/4AA-large/val/IPSF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a6f3d6e70f580c9aa04385fcc0ecd1a151c97a9a703cb0d2fc8c62a6d8589deb +size 1124644910 diff --git a/4AA-large/val/IPSF-traj-state0.pdb b/4AA-large/val/IPSF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ad6fc0a655adc08f2e01322924ccd6fa8638c49 --- /dev/null +++ b/4AA-large/val/IPSF-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.803 1.458 -1.087 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.323 1.259 0.602 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 24 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 25 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 26 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 27 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 28 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 29 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 30 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 31 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 32 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 33 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 34 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 35 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 36 N SER A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 37 H SER A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 38 CA SER A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 39 HA SER A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 40 CB SER A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 41 HB2 SER A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 42 HB3 SER A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 43 OG SER A 3 10.484 0.492 3.762 1.00 0.00 O +ATOM 44 HG SER A 3 10.279 -0.445 3.813 1.00 0.00 H +ATOM 45 C SER A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 46 O SER A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 47 N PHE A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 48 H PHE A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 49 CA PHE A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 50 HA PHE A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 51 CB PHE A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 52 HB2 PHE A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 53 HB3 PHE A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 54 CG PHE A 4 15.802 3.853 3.553 1.00 0.00 C +ATOM 55 CD1 PHE A 4 16.357 5.138 3.563 1.00 0.00 C +ATOM 56 HD1 PHE A 4 15.707 6.013 3.542 1.00 0.00 H +ATOM 57 CE1 PHE A 4 17.747 5.300 3.602 1.00 0.00 C +ATOM 58 HE1 PHE A 4 18.179 6.301 3.609 1.00 0.00 H +ATOM 59 CZ PHE A 4 18.582 4.177 3.630 1.00 0.00 C +ATOM 60 HZ PHE A 4 19.664 4.303 3.659 1.00 0.00 H +ATOM 61 CE2 PHE A 4 18.027 2.892 3.620 1.00 0.00 C +ATOM 62 HE2 PHE A 4 18.677 2.017 3.642 1.00 0.00 H +ATOM 63 CD2 PHE A 4 16.637 2.730 3.582 1.00 0.00 C +ATOM 64 HD2 PHE A 4 16.205 1.729 3.574 1.00 0.00 H +ATOM 65 C PHE A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 66 O PHE A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 67 OXT PHE A 4 15.653 1.568 4.723 1.00 0.00 O +TER 68 PHE A 4 +END diff --git a/4AA-large/val/ISKT-traj-arrays.npz b/4AA-large/val/ISKT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..56ac831e489ba6d10535a7245c5b7e6232a4b49c --- /dev/null +++ b/4AA-large/val/ISKT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6acd2879e17c407ba4164d9bddd4ec21a0f4c184420150d70da0859495101a99 +size 1156813959 diff --git a/4AA-large/val/ISKT-traj-state0.pdb b/4AA-large/val/ISKT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..46f4cbaf5691b6f44ae891b61b83690c513f73b7 --- /dev/null +++ b/4AA-large/val/ISKT-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.802 1.465 -1.086 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.326 1.257 0.606 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 47 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 48 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 49 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 50 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 51 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 52 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 53 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 61 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 62 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 63 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 64 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 65 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 66 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 67 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT THR A 4 15.667 9.041 0.017 1.00 0.00 O +TER 70 THR A 4 +END diff --git a/4AA-large/val/ITDV-traj-arrays.npz b/4AA-large/val/ITDV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..02d7ee57e8bd6a05dc3ebff4a4b2e04be3acbd5b --- /dev/null +++ b/4AA-large/val/ITDV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8e82668be44a7bba673024f1c5dcbcfa4db20b842c6f72a34611bb1fe0d3586c +size 1071886999 diff --git a/4AA-large/val/ITDV-traj-state0.pdb b/4AA-large/val/ITDV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4c4d3d5b202a41e38d1254e3c75cc494a029e22d --- /dev/null +++ b/4AA-large/val/ITDV-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-09 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.329 1.259 0.611 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.788 1.466 -1.080 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 44 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 45 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 46 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 55 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 56 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 57 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 58 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 60 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 61 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT VAL A 4 15.667 9.055 0.045 1.00 0.00 O +TER 65 VAL A 4 +END diff --git a/4AA-large/val/ITFA-traj-arrays.npz b/4AA-large/val/ITFA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..753320fa4409d70b2a9332cb76107e90105f2868 --- /dev/null +++ b/4AA-large/val/ITFA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:246b3b9d341422f0cc3d14fc16a72aa26657c99dba8651133a015276a7ff9dde +size 1106941910 diff --git a/4AA-large/val/ITFA-traj-state0.pdb b/4AA-large/val/ITFA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4deb27a3d19ee2760380e8d6f57a40f1bf23f661 --- /dev/null +++ b/4AA-large/val/ITFA-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.337 1.258 0.624 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.781 1.464 -1.076 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 44 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 45 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 46 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 47 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 48 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 49 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 50 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 51 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 52 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 53 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 54 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 63 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT ALA A 4 15.666 9.035 -0.017 1.00 0.00 O +TER 67 ALA A 4 +END diff --git a/4AA-large/val/IYHA-traj-arrays.npz b/4AA-large/val/IYHA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1e28ff94e2eda2dfe758217974d09221de85c648 --- /dev/null +++ b/4AA-large/val/IYHA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ecc10f7f535e773ef807d9b22d44b3b0fc08a632613a4a29b41a73a02b9d2219 +size 1174282354 diff --git a/4AA-large/val/IYHA-traj-state0.pdb b/4AA-large/val/IYHA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..11bd69ad82faf6efdf7d01809b901ed0f5c6a9f3 --- /dev/null +++ b/4AA-large/val/IYHA-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.325 1.263 0.607 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.801 1.457 -1.085 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 31 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 32 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 33 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 34 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 35 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 36 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 37 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 38 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 39 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 40 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 41 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 51 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 52 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 53 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 54 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 55 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 56 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 57 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 58 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 67 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ALA A 4 15.666 9.038 -0.014 1.00 0.00 O +TER 71 ALA A 4 +END diff --git a/4AA-large/val/IYTN-traj-arrays.npz b/4AA-large/val/IYTN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d5cf7b1e43cb090b3d089c30b4a29ce6fbd88b23 --- /dev/null +++ b/4AA-large/val/IYTN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:af1f19a837e874d607d60dfb5a556f9a793a43e5c7cc72f02b540865d6b2c445 +size 1191681366 diff --git a/4AA-large/val/IYTN-traj-state0.pdb b/4AA-large/val/IYTN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..421fdc33ef561c53f7f2e1f7889fbc9d23cdd43f --- /dev/null +++ b/4AA-large/val/IYTN-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.325 1.258 0.604 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.800 1.461 -1.085 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 31 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 32 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 33 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 34 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 35 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 36 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 37 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 38 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 39 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 40 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 41 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 49 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 50 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 51 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 52 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 53 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 54 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 55 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 65 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 66 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 67 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 68 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 69 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT ASN A 4 15.664 9.064 0.070 1.00 0.00 O +TER 72 ASN A 4 +END diff --git a/4AA-large/val/KAEH-traj-arrays.npz b/4AA-large/val/KAEH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..680af431ef91bf0b375d9c214a3f257ee657d208 --- /dev/null +++ b/4AA-large/val/KAEH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f087a64531ca23af4b603f076563dd539dcbfe19c894f85038b2e376ade759ca +size 1123300349 diff --git a/4AA-large/val/KAEH-traj-state0.pdb b/4AA-large/val/KAEH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0526767102c4945c3f01c18eca1df973e6963914 --- /dev/null +++ b/4AA-large/val/KAEH-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.485 1.297 0.824 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.654 1.434 -0.995 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 43 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 44 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 45 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 46 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 47 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 48 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 58 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 59 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 60 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 61 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 62 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 63 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 64 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 65 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT HIS A 4 15.662 9.062 0.070 1.00 0.00 O +TER 68 HIS A 4 +END diff --git a/4AA-large/val/KASN-traj-state0.pdb b/4AA-large/val/KASN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..25e05c3d2e740fc9268dec20d15baee2cfad2855 --- /dev/null +++ b/4AA-large/val/KASN-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-09 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.488 1.297 0.828 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.649 1.449 -0.992 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 43 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 44 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 54 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 55 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 56 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 57 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 58 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT ASN A 4 15.664 9.064 0.066 1.00 0.00 O +TER 61 ASN A 4 +END diff --git a/4AA-large/val/KAVG-traj-arrays.npz b/4AA-large/val/KAVG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5c9af3a5e531ea4d113a7e0dd763c8177bb0ceb9 --- /dev/null +++ b/4AA-large/val/KAVG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8bd84311565064dc4c11a87df0f835432a9dcc8a892d0419977ac61f33983ead +size 973806148 diff --git a/4AA-large/val/KAVG-traj-state0.pdb b/4AA-large/val/KAVG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6ee1cd99b988218fad9f76167dd4bc5a6bd77f49 --- /dev/null +++ b/4AA-large/val/KAVG-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.646 1.441 -0.990 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.490 1.300 0.830 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 42 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 43 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 44 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 45 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 48 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 56 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 57 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 58 OXT GLY A 4 15.647 9.042 -0.007 1.00 0.00 O +TER 59 GLY A 4 +END diff --git a/4AA-large/val/KCSG-traj-arrays.npz b/4AA-large/val/KCSG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..39ce21554b0b4ea7a78553ac65d60927ab24e23b --- /dev/null +++ b/4AA-large/val/KCSG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c139ca34657c90aac5b7295f834026e6202830b700577d1ef9116f8251414879 +size 907732798 diff --git a/4AA-large/val/KCSG-traj-state0.pdb b/4AA-large/val/KCSG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..463f42d7fb932524cc4d2139199a4697d35958fb --- /dev/null +++ b/4AA-large/val/KCSG-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.489 1.301 0.830 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.647 1.441 -0.991 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 33 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 34 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 44 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 45 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 52 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 53 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 54 OXT GLY A 4 15.647 9.042 -0.005 1.00 0.00 O +TER 55 GLY A 4 +END diff --git a/4AA-large/val/KDKN-traj-arrays.npz b/4AA-large/val/KDKN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9adb953d7648c5397dd684d6fe14719a2e492dc1 --- /dev/null +++ b/4AA-large/val/KDKN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0aa52f8af23d82df0bbdc0b7fefda62bddce271fe239ddcb70a590ec6f119002 +size 1223403245 diff --git a/4AA-large/val/KDKN-traj-state0.pdb b/4AA-large/val/KDKN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fb4380228de37ae898d6a42e446d2cf685a232f4 --- /dev/null +++ b/4AA-large/val/KDKN-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.488 1.303 0.829 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.648 1.443 -0.991 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 33 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 34 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 35 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 50 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 51 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 52 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 53 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 54 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 55 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 56 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 57 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 67 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 68 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 69 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 70 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 71 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT ASN A 4 15.664 9.065 0.048 1.00 0.00 O +TER 74 ASN A 4 +END diff --git a/4AA-large/val/KDWT-traj-arrays.npz b/4AA-large/val/KDWT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2c12ff7160e652f70706a3dd0b1d0528c996ef1e --- /dev/null +++ b/4AA-large/val/KDWT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:93f320991e124356eb46a80bac678e34790ad2861db034fb30d8cb1aed58beb6 +size 1256261890 diff --git a/4AA-large/val/KDWT-traj-state0.pdb b/4AA-large/val/KDWT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1d9fc27752027b7caebe9df58188d9b0ed2aadd5 --- /dev/null +++ b/4AA-large/val/KDWT-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.650 1.431 -0.991 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.488 1.313 0.832 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 33 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 34 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 35 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 45 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 46 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 47 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 48 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 49 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 50 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 51 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 52 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 53 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 54 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 55 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 56 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 57 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 58 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 59 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 67 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 68 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 69 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 70 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 71 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 72 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 73 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT THR A 4 15.669 9.038 0.037 1.00 0.00 O +TER 76 THR A 4 +END diff --git a/4AA-large/val/KEFA-traj-arrays.npz b/4AA-large/val/KEFA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..38e85c9c38286a887a302a83b650fcc19f1aa53b --- /dev/null +++ b/4AA-large/val/KEFA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ec37a294f9495ed58ab88adda6d2e6140fb9ebed442f1412ef2b05ecabdd8264 +size 1173602242 diff --git a/4AA-large/val/KEFA-traj-state0.pdb b/4AA-large/val/KEFA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8c0f49697b7d4d01494e9c3a7588da6e33371624 --- /dev/null +++ b/4AA-large/val/KEFA-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.496 1.294 0.834 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.644 1.439 -0.988 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 35 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 36 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 37 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 38 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 48 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 49 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 50 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 51 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 52 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 53 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 54 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 55 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 56 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 57 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 58 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 67 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ALA A 4 15.666 9.035 -0.017 1.00 0.00 O +TER 71 ALA A 4 +END diff --git a/4AA-large/val/KEHE-traj-arrays.npz b/4AA-large/val/KEHE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f62c7f74c67f38e3beb38d2c7825dd5a835dbfb3 --- /dev/null +++ b/4AA-large/val/KEHE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f485fb3e2fda5118efd546d7c322c6ed37d8d232533a40a4628ad6822a32d6d8 +size 1207198905 diff --git a/4AA-large/val/KEHE-traj-state0.pdb b/4AA-large/val/KEHE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b9280bbe1002bee415e13e2f91a9d382c31bf3fc --- /dev/null +++ b/4AA-large/val/KEHE-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.490 1.295 0.829 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.647 1.441 -0.991 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 35 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 36 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 37 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 38 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 48 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 49 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 50 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 51 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 52 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 53 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 54 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 55 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 65 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 66 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 67 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 68 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 69 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 70 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT GLU A 4 15.667 9.056 0.031 1.00 0.00 O +TER 73 GLU A 4 +END diff --git a/4AA-large/val/KERG-traj-arrays.npz b/4AA-large/val/KERG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..95acb6730aac7a2704ebcf46d2bd91526f98de03 --- /dev/null +++ b/4AA-large/val/KERG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fe21092f7d397af30c94ca85381f0b0375bc0817f7360e4f5e027a87fc0eda2d +size 1189860609 diff --git a/4AA-large/val/KERG-traj-state0.pdb b/4AA-large/val/KERG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4cd96be4b5dd5ec141802f87c1508442225d3aa9 --- /dev/null +++ b/4AA-large/val/KERG-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.483 1.302 0.825 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.653 1.441 -0.994 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 35 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 36 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 37 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 38 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 52 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 53 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 54 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 55 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 56 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 57 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 58 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 59 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 60 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 61 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 62 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 69 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 70 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 71 OXT GLY A 4 15.647 9.042 -0.025 1.00 0.00 O +TER 72 GLY A 4 +END diff --git a/4AA-large/val/KGKA-traj-arrays.npz b/4AA-large/val/KGKA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..41e8ecc951cc6f911db1f7159df7699e8adeeb39 --- /dev/null +++ b/4AA-large/val/KGKA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0b5a533a645552f4454668ce506f7efa63f977ebb80b8e0edeeafb00cf480294 +size 1073079156 diff --git a/4AA-large/val/KGKA-traj-state0.pdb b/4AA-large/val/KGKA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e72f4f08f84c51edb3a37a7cd09467ea60dcfef6 --- /dev/null +++ b/4AA-large/val/KGKA-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.494 1.298 0.834 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.654 1.438 -0.994 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 30 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 31 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 32 N LYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 33 H LYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 34 CA LYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 35 HA LYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 36 CB LYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 37 HB2 LYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 38 HB3 LYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 39 CG LYS A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 40 HG2 LYS A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 41 HG3 LYS A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 42 CD LYS A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 43 HD2 LYS A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 44 HD3 LYS A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 45 CE LYS A 3 10.681 11.050 2.389 1.00 0.00 C +ATOM 46 HE2 LYS A 3 11.763 10.916 2.380 1.00 0.00 H +ATOM 47 HE3 LYS A 3 10.374 11.585 1.491 1.00 0.00 H +ATOM 48 NZ LYS A 3 10.293 11.824 3.577 1.00 0.00 N +ATOM 49 HZ1 LYS A 3 10.578 11.328 4.410 1.00 0.00 H +ATOM 50 HZ2 LYS A 3 10.744 12.727 3.552 1.00 0.00 H +ATOM 51 HZ3 LYS A 3 9.291 11.948 3.585 1.00 0.00 H +ATOM 52 C LYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 53 O LYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 54 N ALA A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 55 H ALA A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 56 CA ALA A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 57 HA ALA A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 58 CB ALA A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 59 HB1 ALA A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 60 HB2 ALA A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 61 HB3 ALA A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 62 C ALA A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 63 O ALA A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 64 OXT ALA A 4 15.601 9.131 0.000 1.00 0.00 O +TER 65 ALA A 4 +END diff --git a/4AA-large/val/KKAE-traj-arrays.npz b/4AA-large/val/KKAE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..967cdeb5e077a4dccebbe76cc7deff6ff539d012 --- /dev/null +++ b/4AA-large/val/KKAE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f90401d06a858c961561237d0564c54e88eea4d7cb3287d8b5933d1adb147374 +size 1207947247 diff --git a/4AA-large/val/KKAE-traj-state0.pdb b/4AA-large/val/KKAE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e84820e97680a0c8568f2b4474919069f692da89 --- /dev/null +++ b/4AA-large/val/KKAE-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.663 1.449 -1.002 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.479 1.298 0.818 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 41 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 45 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 54 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 55 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 65 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 66 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 67 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 68 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 69 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 70 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT GLU A 4 15.665 9.050 0.067 1.00 0.00 O +TER 73 GLU A 4 +END diff --git a/4AA-large/val/KLGY-traj-state0.pdb b/4AA-large/val/KLGY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8b7751b86acfb32165bef5b029d1a52a9c3ca31f --- /dev/null +++ b/4AA-large/val/KLGY-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.491 1.308 0.834 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.645 1.439 -0.988 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 42 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 49 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 50 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 51 N TYR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 52 H TYR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 53 CA TYR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 54 HA TYR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 55 CB TYR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 56 HB2 TYR A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 57 HB3 TYR A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 58 CG TYR A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 59 CD1 TYR A 4 16.620 6.312 -2.227 1.00 0.00 C +ATOM 60 HD1 TYR A 4 16.096 5.839 -3.058 1.00 0.00 H +ATOM 61 CE1 TYR A 4 18.019 6.315 -2.193 1.00 0.00 C +ATOM 62 HE1 TYR A 4 18.585 5.844 -2.997 1.00 0.00 H +ATOM 63 CZ TYR A 4 18.692 6.923 -1.126 1.00 0.00 C +ATOM 64 OH TYR A 4 20.051 6.926 -1.092 1.00 0.00 O +ATOM 65 HH TYR A 4 20.446 6.484 -1.848 1.00 0.00 H +ATOM 66 CE2 TYR A 4 17.965 7.528 -0.094 1.00 0.00 C +ATOM 67 HE2 TYR A 4 18.489 8.001 0.737 1.00 0.00 H +ATOM 68 CD2 TYR A 4 16.565 7.525 -0.128 1.00 0.00 C +ATOM 69 HD2 TYR A 4 15.999 7.996 0.676 1.00 0.00 H +ATOM 70 C TYR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 71 O TYR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 72 OXT TYR A 4 15.689 8.995 0.076 1.00 0.00 O +TER 73 TYR A 4 +END diff --git a/4AA-large/val/KLMG-traj-arrays.npz b/4AA-large/val/KLMG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fe13eff0eb36b70f8f5afdc59504c290937c6a24 --- /dev/null +++ b/4AA-large/val/KLMG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1808daea33cb888c1b6bf7e364cdb359bd57bb20b5853ce8faa1a8b354d3c2d5 +size 1140183742 diff --git a/4AA-large/val/KLMG-traj-state0.pdb b/4AA-large/val/KLMG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..01df25131cb52173fccfce7fa8f4ec48a41a395c --- /dev/null +++ b/4AA-large/val/KLMG-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.650 1.441 -0.993 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.487 1.298 0.827 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 42 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 52 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 53 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 54 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 55 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 56 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 57 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 58 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 59 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 66 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 67 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 68 OXT GLY A 4 15.647 9.042 -0.020 1.00 0.00 O +TER 69 GLY A 4 +END diff --git a/4AA-large/val/KLSL-traj-arrays.npz b/4AA-large/val/KLSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..13917be151aef48bb4550ddb99678bebbaa82d9c --- /dev/null +++ b/4AA-large/val/KLSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:28bc19688c90c8566575741663eab285791a4461400ebbb1c4d67389fa53e787 +size 1240301562 diff --git a/4AA-large/val/KLSL-traj-state0.pdb b/4AA-large/val/KLSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b19dbbe39e829b0d14fe3184454b5fbca643f6b4 --- /dev/null +++ b/4AA-large/val/KLSL-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.492 1.296 0.832 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.646 1.436 -0.989 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 42 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 52 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 53 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 65 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 66 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 67 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 68 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 69 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 70 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 71 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 72 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT LEU A 4 15.666 9.061 0.053 1.00 0.00 O +TER 75 LEU A 4 +END diff --git a/4AA-large/val/KLSN-traj-arrays.npz b/4AA-large/val/KLSN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3f54fb43dce67235c3af619eee3f330b7537ff3c --- /dev/null +++ b/4AA-large/val/KLSN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:06f080c535fd43a5d2503becbb05e60c99714aaba40eac4075e57359201232ac +size 1157439118 diff --git a/4AA-large/val/KLSN-traj-state0.pdb b/4AA-large/val/KLSN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..544bb7077bb560af15690c9d2ea4bdec43e1010f --- /dev/null +++ b/4AA-large/val/KLSN-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.642 1.452 -0.988 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.487 1.305 0.829 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 42 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 52 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 53 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 63 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 64 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 65 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 66 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 67 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT ASN A 4 15.664 9.064 0.066 1.00 0.00 O +TER 70 ASN A 4 +END diff --git a/4AA-large/val/KQDL-traj-arrays.npz b/4AA-large/val/KQDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a33d3ac4b43a87410ecfca9308ab97da857bf9eb --- /dev/null +++ b/4AA-large/val/KQDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a10743538904a740189eb68b6312df6c61525e031411a003d184a717c1160e8b +size 1224198022 diff --git a/4AA-large/val/KQDL-traj-state0.pdb b/4AA-large/val/KQDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f9afd4828631441a0d324e6e085451bb8f62eccb --- /dev/null +++ b/4AA-large/val/KQDL-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.648 1.444 -0.991 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.489 1.301 0.829 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 36 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 37 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 38 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 39 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 40 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 50 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 51 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 52 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 64 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 65 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 66 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 67 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 68 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 69 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 70 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 71 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT LEU A 4 15.667 9.066 0.040 1.00 0.00 O +TER 74 LEU A 4 +END diff --git a/4AA-large/val/KRDT-traj-arrays.npz b/4AA-large/val/KRDT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fa5a9968513e320c9845fdaeb168a8dd6dd7a85b --- /dev/null +++ b/4AA-large/val/KRDT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d488985659573dc0840c1cad27e715d0e4498e6ff2fbedb5f26d79894828d7ae +size 1258115136 diff --git a/4AA-large/val/KRDT-traj-state0.pdb b/4AA-large/val/KRDT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..67765ed81a0d88ed44d422d71783ab06413ccf06 --- /dev/null +++ b/4AA-large/val/KRDT-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.487 1.299 0.827 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.645 1.445 -0.990 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 39 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 40 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 41 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 42 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 43 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 44 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 45 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 46 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 47 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 51 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 52 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 53 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 54 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 55 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 56 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 57 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 58 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 59 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 67 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 68 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 69 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 70 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 71 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 72 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 73 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT THR A 4 15.667 9.045 0.020 1.00 0.00 O +TER 76 THR A 4 +END diff --git a/4AA-large/val/KSDR-traj-arrays.npz b/4AA-large/val/KSDR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ae9255e01f8fe4f54acac78cb0db04b0447c605f --- /dev/null +++ b/4AA-large/val/KSDR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cd2b88d543142ca7ca57aaec24de15dc52b4db418105f4d7f4c9561d47b1ca9e +size 1207220359 diff --git a/4AA-large/val/KSDR-traj-state0.pdb b/4AA-large/val/KSDR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..289f99725c08b6b40a5528a595034d2307b7aecf --- /dev/null +++ b/4AA-large/val/KSDR-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.498 1.299 0.839 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.632 1.442 -0.980 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 33 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 34 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 44 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 45 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 46 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 59 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 62 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 63 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 64 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 65 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 66 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 67 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 68 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 69 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 70 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ARG A 4 15.666 9.055 0.046 1.00 0.00 O +TER 73 ARG A 4 +END diff --git a/4AA-large/val/KSNN-traj-arrays.npz b/4AA-large/val/KSNN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..178177e25613a2d2a9ab0802402c6e6edc02a206 --- /dev/null +++ b/4AA-large/val/KSNN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:178b677db3e188fd364e036fb7b1eaaa453d6cba630a4c09b7b2b2a035d500ad +size 1073672937 diff --git a/4AA-large/val/KSNN-traj-state0.pdb b/4AA-large/val/KSNN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..10c26cec6c22a3214ac1c86d287e18165becb6c9 --- /dev/null +++ b/4AA-large/val/KSNN-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.490 1.303 0.832 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.647 1.442 -0.991 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 33 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 34 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 44 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 45 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 46 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 47 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 48 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 58 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 59 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 60 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 61 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 62 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ASN A 4 15.664 9.069 0.056 1.00 0.00 O +TER 65 ASN A 4 +END diff --git a/4AA-large/val/KSSE-traj-arrays.npz b/4AA-large/val/KSSE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dd26cf4dee03ee90a0563b0462a095a7479a6708 --- /dev/null +++ b/4AA-large/val/KSSE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8d165545b46bfaad237384bc439d3370802acb63677b671e1f27a34a710ba128 +size 1040695724 diff --git a/4AA-large/val/KSSE-traj-state0.pdb b/4AA-large/val/KSSE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..27ffb72775e1c1d4e4ebf934498603170277fefa --- /dev/null +++ b/4AA-large/val/KSSE-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.493 1.310 0.836 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.650 1.432 -0.992 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 33 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 34 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 44 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 45 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 55 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 56 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 57 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 58 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 59 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 60 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT GLU A 4 15.665 9.051 0.062 1.00 0.00 O +TER 63 GLU A 4 +END diff --git a/4AA-large/val/KTKL-traj-arrays.npz b/4AA-large/val/KTKL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..798338469038fb1cd4b2f170bdad6560bc0fb4e6 --- /dev/null +++ b/4AA-large/val/KTKL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ac25a2efbbf9b50e1b1a4f28d69bd742618086083d7cd422c4366064af1862a1 +size 1339729927 diff --git a/4AA-large/val/KTKL-traj-state0.pdb b/4AA-large/val/KTKL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4698258881616fe28ecaacfa3032f8b5184532c6 --- /dev/null +++ b/4AA-large/val/KTKL-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.638 1.449 -0.985 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.487 1.306 0.829 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 31 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 32 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 33 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 34 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 35 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 36 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 37 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 53 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 54 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 55 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 56 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 57 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 58 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 59 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 69 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 70 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 71 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 72 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 73 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 74 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 75 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 76 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 77 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 78 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT LEU A 4 15.667 9.062 0.036 1.00 0.00 O +TER 81 LEU A 4 +END diff --git a/4AA-large/val/KVGS-traj-state0.pdb b/4AA-large/val/KVGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a0ae7d02e14bbcc9ea2c4052f4fc4a37d49e83c6 --- /dev/null +++ b/4AA-large/val/KVGS-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.492 1.303 0.834 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.641 1.433 -0.985 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 39 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 46 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 47 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 48 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 49 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 50 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 51 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 52 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 53 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 54 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 55 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 56 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 57 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 58 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 59 OXT SER A 4 15.694 8.978 0.052 1.00 0.00 O +TER 60 SER A 4 +END diff --git a/4AA-large/val/KVRK-traj-arrays.npz b/4AA-large/val/KVRK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..372cd2826420657ee950c2c8badafb3424b2f73b --- /dev/null +++ b/4AA-large/val/KVRK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7c7fbf8ca24226d8e1cbdd2bcb05d24bda0a94b5f65d116dc803de0db28c0282 +size 1455866273 diff --git a/4AA-large/val/KVRK-traj-state0.pdb b/4AA-large/val/KVRK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..31466fba82ddf23656c745ada3df6f8f58cdab62 --- /dev/null +++ b/4AA-large/val/KVRK-traj-state0.pdb @@ -0,0 +1,90 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-08 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.490 1.302 0.831 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.645 1.442 -0.989 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 39 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 55 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 56 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 57 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 58 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 59 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 60 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 61 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 62 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 63 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 64 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 65 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 66 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 67 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 68 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 69 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 70 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 71 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 72 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 73 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 74 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 75 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 76 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 77 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 78 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 79 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 80 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 81 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 82 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 83 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 84 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 85 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 86 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 87 OXT LYS A 4 15.666 9.051 0.040 1.00 0.00 O +TER 88 LYS A 4 +END diff --git a/4AA-large/val/KVVG-traj-arrays.npz b/4AA-large/val/KVVG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c927824c3959c14a7c5e871c3ef10d074d7518c7 --- /dev/null +++ b/4AA-large/val/KVVG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d98cf3e7b101689b9ef99c3db2ef9127774939dae9a7893cb462a24bb9d218b7 +size 1071712606 diff --git a/4AA-large/val/KVVG-traj-state0.pdb b/4AA-large/val/KVVG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..88a9264722bb5f8e8a215260024b7dc2434f01d1 --- /dev/null +++ b/4AA-large/val/KVVG-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.642 1.434 -0.986 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.496 1.309 0.839 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 39 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 48 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 49 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 50 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 51 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 52 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 53 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 54 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 55 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 62 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 63 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 64 OXT GLY A 4 15.647 9.042 -0.006 1.00 0.00 O +TER 65 GLY A 4 +END diff --git a/4AA-large/val/KVYM-traj-arrays.npz b/4AA-large/val/KVYM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e863a5ef61b3da4672c796d3532b7952c10e2e12 --- /dev/null +++ b/4AA-large/val/KVYM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9da56f0bcdac2b5160d327edfab1756e887533d45ca5d476a15577784476ccc9 +size 1320286866 diff --git a/4AA-large/val/KVYM-traj-state0.pdb b/4AA-large/val/KVYM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6537d62e338a0c187e5c91512926066622abd7c0 --- /dev/null +++ b/4AA-large/val/KVYM-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.641 1.441 -0.986 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.492 1.301 0.834 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 39 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 49 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 50 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 51 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 52 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 53 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 54 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 55 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 56 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 57 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 58 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 59 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 60 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 69 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 70 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 71 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 72 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 73 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 74 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 75 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 76 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 77 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT MET A 4 15.667 9.049 0.016 1.00 0.00 O +TER 80 MET A 4 +END diff --git a/4AA-large/val/KYKG-traj-arrays.npz b/4AA-large/val/KYKG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3b7f3533bd48c55d164619edcd1ad4a6fba57f59 --- /dev/null +++ b/4AA-large/val/KYKG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5b43b80bb77104f7feb2b8dbd873e14f0c7da5d4d4893c63687ef70d94cb5840 +size 1254957628 diff --git a/4AA-large/val/KYKG-traj-state0.pdb b/4AA-large/val/KYKG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8e7fe975cd1b0303ab2eb314333b003ae107dfd3 --- /dev/null +++ b/4AA-large/val/KYKG-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-12 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.488 1.301 0.829 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.647 1.442 -0.991 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 33 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 34 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 35 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 36 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 37 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 38 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 39 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 40 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 41 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 42 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 43 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 44 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 52 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 54 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 55 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 56 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 57 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 59 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 60 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 61 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 62 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 63 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 64 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 65 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 66 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 67 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 68 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 69 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 70 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 71 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 72 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 73 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 74 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 75 OXT GLY A 4 15.647 9.044 -0.022 1.00 0.00 O +TER 76 GLY A 4 +END diff --git a/4AA-large/val/LAAR-traj-arrays.npz b/4AA-large/val/LAAR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5deac2d4a3f4ec5d54450a3a7d898d474ce9c8e2 --- /dev/null +++ b/4AA-large/val/LAAR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8e0881cd9500ffb2f9e07e6af9a405e8d3045dbbbd41e129a314a1d33b728c22 +size 1107787406 diff --git a/4AA-large/val/LAAR-traj-state0.pdb b/4AA-large/val/LAAR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ba55e1311b91dbfe253d01b4e29586dcb7b3e6aa --- /dev/null +++ b/4AA-large/val/LAAR-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.644 1.433 -0.987 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.492 1.297 0.832 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 39 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 50 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 51 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 52 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 53 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 54 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 55 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 56 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 57 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 58 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 59 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 60 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 61 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 62 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 63 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 64 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT ARG A 4 15.665 9.049 0.064 1.00 0.00 O +TER 67 ARG A 4 +END diff --git a/4AA-large/val/LACL-traj-arrays.npz b/4AA-large/val/LACL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..58016ad1a08ac4c6b8e247fbaee0a26d4de23b99 --- /dev/null +++ b/4AA-large/val/LACL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5fb03158d147b708f945e79c59105342a12db482984b3db746189ee7cabbd1a2 +size 1040490675 diff --git a/4AA-large/val/LACL-traj-state0.pdb b/4AA-large/val/LACL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ed831721e6e18d12717b5ab8cdfd6866e331c6f8 --- /dev/null +++ b/4AA-large/val/LACL-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.495 1.300 0.835 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.644 1.433 -0.988 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 40 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 41 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 53 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 54 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 55 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 56 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 57 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 58 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 59 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT LEU A 4 15.666 9.061 0.050 1.00 0.00 O +TER 63 LEU A 4 +END diff --git a/4AA-large/val/LAKS-traj-arrays.npz b/4AA-large/val/LAKS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dfb8ea3acf7549c7a42fbcc2f17d7963dd24f812 --- /dev/null +++ b/4AA-large/val/LAKS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:24b8b6661f1cbe59f95756af8a9c86a90c6231ac999596e172e740aec6e14012 +size 1090130162 diff --git a/4AA-large/val/LAKS-traj-state0.pdb b/4AA-large/val/LAKS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..408defc8b9b1d57ee4ab3af42f239a65815ceaa7 --- /dev/null +++ b/4AA-large/val/LAKS-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.645 1.432 -0.988 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.298 0.834 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 43 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 46 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 47 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 48 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 49 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 50 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 51 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 52 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 62 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 63 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT SER A 4 15.666 9.049 0.030 1.00 0.00 O +TER 66 SER A 4 +END diff --git a/4AA-large/val/LCVP-traj-arrays.npz b/4AA-large/val/LCVP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ed96416e4cc05d58ee3d0e55599abda8b5e26f02 --- /dev/null +++ b/4AA-large/val/LCVP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3bf901d2fc1fb8d12eb6d8e9015cb34aa408b57b41d8b709318cd337948bb4b5 +size 1057371618 diff --git a/4AA-large/val/LCVP-traj-state0.pdb b/4AA-large/val/LCVP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bcd1d083b6f45a9da8dc9d56b1ed34a17f0a9952 --- /dev/null +++ b/4AA-large/val/LCVP-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.646 1.431 -0.989 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.493 1.298 0.833 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 30 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 31 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 40 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 41 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 42 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 43 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 46 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 51 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 52 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 53 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 54 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 55 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 56 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 57 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 58 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 59 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 60 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 61 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 62 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 63 OXT PRO A 4 15.666 7.077 1.226 1.00 0.00 O +TER 64 PRO A 4 +END diff --git a/4AA-large/val/LDKL-traj-arrays.npz b/4AA-large/val/LDKL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..70e9eaa4f4ecbb793e304433ec3d77ad1f65678d --- /dev/null +++ b/4AA-large/val/LDKL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a01c758a59d6664122584c7648839a022e1e05b47afc12fe5bea928535940fbd +size 1256922008 diff --git a/4AA-large/val/LDKL-traj-state0.pdb b/4AA-large/val/LDKL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..90212c7f8a46248028812197fc5e20bc076346f1 --- /dev/null +++ b/4AA-large/val/LDKL-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.496 1.298 0.837 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.646 1.438 -0.989 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 30 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 31 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 32 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 48 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 49 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 50 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 51 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 52 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 53 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 54 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 65 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 66 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 67 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 68 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 69 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 70 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 71 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 72 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 73 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LEU A 4 15.667 9.062 0.036 1.00 0.00 O +TER 76 LEU A 4 +END diff --git a/4AA-large/val/LDLV-traj-arrays.npz b/4AA-large/val/LDLV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bfa0eb1b44389913c203c1b76728281ba5ce4ab8 --- /dev/null +++ b/4AA-large/val/LDLV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d2d9977a6e11b90fa59b6a1f426ff0da93e4407969af90e27b355b490f6efc6a +size 1157412729 diff --git a/4AA-large/val/LDLV-traj-state0.pdb b/4AA-large/val/LDLV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3572a3aa15347c95ff66816161380823dfbd1a9c --- /dev/null +++ b/4AA-large/val/LDLV-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.650 1.441 -0.993 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.480 1.296 0.820 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 30 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 31 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 32 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 60 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 61 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 62 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 63 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 64 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 66 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 67 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT VAL A 4 15.666 9.054 0.054 1.00 0.00 O +TER 70 VAL A 4 +END diff --git a/4AA-large/val/LEAL-traj-arrays.npz b/4AA-large/val/LEAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e3354c70b8b8e9bccf2ec74af4f4c80baee792c5 --- /dev/null +++ b/4AA-large/val/LEAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:167a9b6aa262fa7a2cee6e6fb013cae759c2b2dfc4edb3e3fe2f0fd4fa2a4f30 +size 1108297281 diff --git a/4AA-large/val/LEAL-traj-state0.pdb b/4AA-large/val/LEAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f2d0493f948e912d49dd29499cc5a1d2c1322c00 --- /dev/null +++ b/4AA-large/val/LEAL-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.496 1.297 0.836 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.649 1.432 -0.990 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 32 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 33 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 34 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 35 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 44 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 57 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 58 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 59 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 60 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 62 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 63 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LEU A 4 15.666 9.059 0.058 1.00 0.00 O +TER 67 LEU A 4 +END diff --git a/4AA-large/val/LEFF-traj-arrays.npz b/4AA-large/val/LEFF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b33b9b11043a7a741e1afa3e237646db58123703 --- /dev/null +++ b/4AA-large/val/LEFF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed1096e6483bbc5404db531a51b1efc77339c5f80cddcf6c9c443d8ac824aeaa +size 1287646970 diff --git a/4AA-large/val/LEFF-traj-state0.pdb b/4AA-large/val/LEFF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3350e9244b47cb03d5d5c948a3a5b6003007e165 --- /dev/null +++ b/4AA-large/val/LEFF-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.506 1.298 0.846 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.632 1.444 -0.980 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 32 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 33 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 34 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 35 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 45 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 46 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 47 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 48 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 49 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 50 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 51 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 52 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 53 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 54 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 55 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 65 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 66 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 67 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 68 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 69 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 70 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 71 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 72 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 73 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 74 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 75 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT PHE A 4 15.663 9.066 0.038 1.00 0.00 O +TER 78 PHE A 4 +END diff --git a/4AA-large/val/LFLT-traj-arrays.npz b/4AA-large/val/LFLT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..268485f8a5fe0b58a5a2fb3671e0f8f34d660ce8 --- /dev/null +++ b/4AA-large/val/LFLT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c2712cbb4f502882c3c99743ddb847b3eedb15facb0a144b2cd63d16feff451c +size 1257932928 diff --git a/4AA-large/val/LFLT-traj-state0.pdb b/4AA-large/val/LFLT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..431cd1ad1a6121fc99bc538957e7c783cf4fa5ff --- /dev/null +++ b/4AA-large/val/LFLT-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.493 1.296 0.832 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.638 1.438 -0.984 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 31 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 32 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 33 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 34 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 35 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 36 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 37 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 38 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 39 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 40 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 52 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 53 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 54 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 55 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 56 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 57 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 58 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 59 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 67 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 68 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 69 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 70 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 71 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 72 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 73 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT THR A 4 15.667 9.045 0.029 1.00 0.00 O +TER 76 THR A 4 +END diff --git a/4AA-large/val/LGSA-traj-arrays.npz b/4AA-large/val/LGSA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dc2c26af47b1ffcfbdb94fb5482f37b9a9b87c0d --- /dev/null +++ b/4AA-large/val/LGSA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0159f0c1b47c3c3f3c2a80a922d6c02b88ff067561d313b53bf5eb33f2f3afca +size 840718190 diff --git a/4AA-large/val/LGSA-traj-state0.pdb b/4AA-large/val/LGSA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b4bf99a559656135ca540ace2252977091a00aa3 --- /dev/null +++ b/4AA-large/val/LGSA-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.646 1.435 -0.989 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.296 0.833 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 N SER A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H SER A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA SER A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA SER A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 CB SER A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 34 HB2 SER A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 35 HB3 SER A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 36 OG SER A 3 10.361 8.797 1.197 1.00 0.00 O +ATOM 37 HG SER A 3 10.108 9.303 1.973 1.00 0.00 H +ATOM 38 C SER A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 39 O SER A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 40 N ALA A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 41 H ALA A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 42 CA ALA A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 43 HA ALA A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 44 CB ALA A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 45 HB1 ALA A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 46 HB2 ALA A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 47 HB3 ALA A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 48 C ALA A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 49 O ALA A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 50 OXT ALA A 4 15.601 9.131 0.016 1.00 0.00 O +TER 51 ALA A 4 +END diff --git a/4AA-large/val/LGVA-traj-arrays.npz b/4AA-large/val/LGVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e2b0a3f20ed6cadc66f043054d7a7fe484f55a22 --- /dev/null +++ b/4AA-large/val/LGVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f45bfb5172f9a87d915e4f4fa37da39c8c37e6593ab0dd539986764d3bbac77d +size 923863877 diff --git a/4AA-large/val/LGVA-traj-state0.pdb b/4AA-large/val/LGVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..477f2274508c94bd0f4e40dcb38117aa4bb681d5 --- /dev/null +++ b/4AA-large/val/LGVA-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.489 1.296 0.828 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.654 1.430 -0.994 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 N VAL A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H VAL A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA VAL A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA VAL A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 CB VAL A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 34 HB VAL A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 35 CG1 VAL A 3 10.153 6.770 2.490 1.00 0.00 C +ATOM 36 HG11 VAL A 3 11.235 6.636 2.481 1.00 0.00 H +ATOM 37 HG12 VAL A 3 9.865 7.344 3.371 1.00 0.00 H +ATOM 38 HG13 VAL A 3 9.667 5.795 2.517 1.00 0.00 H +ATOM 39 CG2 VAL A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 40 HG21 VAL A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 41 HG22 VAL A 3 10.116 9.457 2.075 1.00 0.00 H +ATOM 42 HG23 VAL A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 43 C VAL A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 44 O VAL A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 45 N ALA A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 46 H ALA A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 47 CA ALA A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 48 HA ALA A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 49 CB ALA A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 50 HB1 ALA A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 51 HB2 ALA A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 52 HB3 ALA A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 53 C ALA A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 54 O ALA A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 55 OXT ALA A 4 15.601 9.131 0.015 1.00 0.00 O +TER 56 ALA A 4 +END diff --git a/4AA-large/val/LIGY-traj-arrays.npz b/4AA-large/val/LIGY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8117d52f5c64af7568055b19b769b7c8e86709ca --- /dev/null +++ b/4AA-large/val/LIGY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e038f072f73ad6749acc0c0e205c263e82a89059867348e24c970538e3a9bea5 +size 1158009125 diff --git a/4AA-large/val/LIGY-traj-state0.pdb b/4AA-large/val/LIGY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fa44d7f1c009b98dd5c6fe854562237167151305 --- /dev/null +++ b/4AA-large/val/LIGY-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.629 1.435 -0.977 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.504 1.305 0.847 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 27 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 28 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 29 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 30 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 31 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 32 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 33 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 34 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 35 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 36 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 37 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 38 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 39 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 46 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 47 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 48 N TYR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 49 H TYR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 50 CA TYR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 51 HA TYR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 52 CB TYR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 53 HB2 TYR A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 54 HB3 TYR A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 55 CG TYR A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 56 CD1 TYR A 4 16.620 6.312 -2.227 1.00 0.00 C +ATOM 57 HD1 TYR A 4 16.096 5.839 -3.058 1.00 0.00 H +ATOM 58 CE1 TYR A 4 18.019 6.315 -2.193 1.00 0.00 C +ATOM 59 HE1 TYR A 4 18.585 5.844 -2.997 1.00 0.00 H +ATOM 60 CZ TYR A 4 18.692 6.923 -1.126 1.00 0.00 C +ATOM 61 OH TYR A 4 20.051 6.926 -1.092 1.00 0.00 O +ATOM 62 HH TYR A 4 20.446 6.484 -1.848 1.00 0.00 H +ATOM 63 CE2 TYR A 4 17.965 7.528 -0.094 1.00 0.00 C +ATOM 64 HE2 TYR A 4 18.489 8.001 0.737 1.00 0.00 H +ATOM 65 CD2 TYR A 4 16.565 7.525 -0.128 1.00 0.00 C +ATOM 66 HD2 TYR A 4 15.999 7.996 0.676 1.00 0.00 H +ATOM 67 C TYR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 68 O TYR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 69 OXT TYR A 4 15.689 8.995 0.076 1.00 0.00 O +TER 70 TYR A 4 +END diff --git a/4AA-large/val/LLAK-traj-arrays.npz b/4AA-large/val/LLAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..254ad5e215ffb8d84c890ca83296d8daaae0d0af --- /dev/null +++ b/4AA-large/val/LLAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5b29d42a490ee63f8ec58bda257275844e54e8cc18659a05f2652788d2339a1b +size 1224656390 diff --git a/4AA-large/val/LLAK-traj-state0.pdb b/4AA-large/val/LLAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4ae3e5930be0adf8d4954cb7d1136f06794158b5 --- /dev/null +++ b/4AA-large/val/LLAK-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.493 1.300 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.642 1.432 -0.986 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 65 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 66 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 67 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 68 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 69 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 70 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 71 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT LYS A 4 15.665 9.049 0.063 1.00 0.00 O +TER 74 LYS A 4 +END diff --git a/4AA-large/val/LLAL-traj-arrays.npz b/4AA-large/val/LLAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..823c3debcabcc88326ba7bce753f019555480b15 --- /dev/null +++ b/4AA-large/val/LLAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa1a31df0476feec8f9df53dafb0e1f0855801c367a95e1fe39b622d4d48a53a +size 1174448803 diff --git a/4AA-large/val/LLAL-traj-state0.pdb b/4AA-large/val/LLAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..46359077e38208eedad303a589a4e33f4576cf26 --- /dev/null +++ b/4AA-large/val/LLAL-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.495 1.308 0.839 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.645 1.424 -0.987 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 61 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 62 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 63 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 64 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 67 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 68 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT LEU A 4 15.666 9.059 0.058 1.00 0.00 O +TER 71 LEU A 4 +END diff --git a/4AA-large/val/LLAN-traj-arrays.npz b/4AA-large/val/LLAN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9accb9b1db693258d4c11223b2d3bfa596d23506 --- /dev/null +++ b/4AA-large/val/LLAN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:105b641316e129540b19c0f6d05b43f3ec2d2ad8baeca148af290891ef4e4dc0 +size 1091396499 diff --git a/4AA-large/val/LLAN-traj-state0.pdb b/4AA-large/val/LLAN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a6181a7d5e714b610de495855354b14ced63362e --- /dev/null +++ b/4AA-large/val/LLAN-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.642 1.432 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.301 0.835 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 59 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 60 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 61 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 62 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 63 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ASN A 4 15.664 9.062 0.070 1.00 0.00 O +TER 66 ASN A 4 +END diff --git a/4AA-large/val/LLAR-traj-arrays.npz b/4AA-large/val/LLAR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..16f2440586374795b527c71751bf6fb4ebeb61d9 --- /dev/null +++ b/4AA-large/val/LLAR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:927cd4484a803b104370587ece56a5b7ab99b8941e970b1739f942256147f27e +size 1258057185 diff --git a/4AA-large/val/LLAR-traj-state0.pdb b/4AA-large/val/LLAR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..38efcccf9ba8913135c743dfae9f482cdca3e767 --- /dev/null +++ b/4AA-large/val/LLAR-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.642 1.435 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.495 1.302 0.836 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 65 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 66 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 67 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 68 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 69 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 70 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 71 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 72 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 73 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT ARG A 4 15.665 9.049 0.065 1.00 0.00 O +TER 76 ARG A 4 +END diff --git a/4AA-large/val/LMTS-traj-arrays.npz b/4AA-large/val/LMTS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bb0981c3450fccc76776c514558ddaa626a4cec4 --- /dev/null +++ b/4AA-large/val/LMTS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bd693aa55b81e52f69020c88af3b42362d681b3b9980d599f60d20036bc5e0eb +size 1074834115 diff --git a/4AA-large/val/LMTS-traj-state0.pdb b/4AA-large/val/LMTS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dd17d1f692b67e4930ca4f17c2acd902900ec305 --- /dev/null +++ b/4AA-large/val/LMTS-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.298 0.835 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.643 1.432 -0.987 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 33 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 34 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 35 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 36 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 37 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 45 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 46 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 47 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 48 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 49 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 50 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 51 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 61 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 62 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT SER A 4 15.666 9.047 0.050 1.00 0.00 O +TER 65 SER A 4 +END diff --git a/4AA-large/val/LNES-traj-arrays.npz b/4AA-large/val/LNES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..799bc568fae0a0c1fe00c2049ecc39b389b97246 --- /dev/null +++ b/4AA-large/val/LNES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2b46b2ead5c115929b02b22a983bdee5b36804e0dcb2127f95ea87d28bcdc00b +size 1040564796 diff --git a/4AA-large/val/LNES-traj-state0.pdb b/4AA-large/val/LNES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a10ccd3685a67d3484b09a4fd787a5e3b3bc0231 --- /dev/null +++ b/4AA-large/val/LNES-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.644 1.428 -0.987 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.306 0.836 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 30 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 31 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 32 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 33 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 34 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 44 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 45 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 46 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 47 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 48 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 49 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 59 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 60 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT SER A 4 15.666 9.049 0.037 1.00 0.00 O +TER 63 SER A 4 +END diff --git a/4AA-large/val/LNQA-traj-arrays.npz b/4AA-large/val/LNQA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9b65d9b850ac27818800e672b80aa770d081296f --- /dev/null +++ b/4AA-large/val/LNQA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:32ba19b5c87b5680cefa2c02d6088ffebd3c3a0bc354cf44960cc6d8f804c3a6 +size 1057232317 diff --git a/4AA-large/val/LNQA-traj-state0.pdb b/4AA-large/val/LNQA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..73f39850e43951b6278db69d6295eb54f5aa64a1 --- /dev/null +++ b/4AA-large/val/LNQA-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.643 1.422 -0.985 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.497 1.300 0.838 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 30 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 31 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 32 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 33 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 34 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 47 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 48 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 49 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 50 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 51 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ALA A 4 15.666 9.034 0.002 1.00 0.00 O +TER 64 ALA A 4 +END diff --git a/4AA-large/val/LNTG-traj-arrays.npz b/4AA-large/val/LNTG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..adf22469c254812091245b6ae06c53cb14c5be79 --- /dev/null +++ b/4AA-large/val/LNTG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:55040edaddb0dceea1685b5c40bebaa13eb2591eac87ad7a463bddc1a7f412a9 +size 957950168 diff --git a/4AA-large/val/LNTG-traj-state0.pdb b/4AA-large/val/LNTG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3c10ff1c371d6cefaf663c7f0cf682f9d4153a37 --- /dev/null +++ b/4AA-large/val/LNTG-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.495 1.291 0.832 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.646 1.435 -0.989 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 30 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 31 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 32 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 33 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 34 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 42 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 43 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 44 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 45 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 46 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 47 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 48 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 55 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 56 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 57 OXT GLY A 4 15.647 9.041 -0.002 1.00 0.00 O +TER 58 GLY A 4 +END diff --git a/4AA-large/val/LNVA-traj-arrays.npz b/4AA-large/val/LNVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..886f1c03ea520923d1177a1b771a8d6290afc424 --- /dev/null +++ b/4AA-large/val/LNVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:884fcc65f3799a51eba37b0ab3dc36515b89c3351f812f4a51d8cb322b7e4e14 +size 1041122831 diff --git a/4AA-large/val/LNVA-traj-state0.pdb b/4AA-large/val/LNVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ee01ebb70b7fecab745aa62d1079e1044fbbab1 --- /dev/null +++ b/4AA-large/val/LNVA-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.640 1.434 -0.985 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.498 1.293 0.837 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 30 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 31 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 32 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 33 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 34 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 43 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 44 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 45 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 46 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 49 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 59 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT ALA A 4 15.666 9.033 0.015 1.00 0.00 O +TER 63 ALA A 4 +END diff --git a/4AA-large/val/LPQM-traj-arrays.npz b/4AA-large/val/LPQM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1434e0f3dedab1a5c7a30e42fd971c4d0eac3639 --- /dev/null +++ b/4AA-large/val/LPQM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4b50742c1c9a41b335aa21c1be32b23a58447b8e8b70df26f2cdb5864cc3c3bf +size 1174852928 diff --git a/4AA-large/val/LPQM-traj-state0.pdb b/4AA-large/val/LPQM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..395f8babb74ccc0a7a1da8d1a7be5b076d63bc5e --- /dev/null +++ b/4AA-large/val/LPQM-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.490 1.294 0.828 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.655 1.414 -0.993 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 24 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 25 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 26 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 27 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 28 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 29 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 30 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 31 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 32 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 33 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 34 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 35 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 36 N GLN A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 37 H GLN A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 38 CA GLN A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 39 HA GLN A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 40 CB GLN A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 41 HB2 GLN A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 42 HB3 GLN A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 43 CG GLN A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 44 HG2 GLN A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 45 HG3 GLN A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 46 CD GLN A 3 10.227 -1.033 3.954 1.00 0.00 C +ATOM 47 OE1 GLN A 3 9.507 -1.591 3.129 1.00 0.00 O +ATOM 48 NE2 GLN A 3 10.782 -1.676 4.985 1.00 0.00 N +ATOM 49 HE21 GLN A 3 10.615 -2.664 5.108 1.00 0.00 H +ATOM 50 HE22 GLN A 3 11.366 -1.171 5.636 1.00 0.00 H +ATOM 51 C GLN A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 52 O GLN A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 53 N MET A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 54 H MET A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 55 CA MET A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 56 HA MET A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 57 CB MET A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 58 HB2 MET A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 59 HB3 MET A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 60 CG MET A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 61 HG2 MET A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 62 HG3 MET A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 63 SD MET A 4 16.413 5.421 3.564 1.00 0.00 S +ATOM 64 CE MET A 4 18.171 5.145 3.614 1.00 0.00 C +ATOM 65 HE1 MET A 4 18.475 4.578 2.735 1.00 0.00 H +ATOM 66 HE2 MET A 4 18.689 6.104 3.624 1.00 0.00 H +ATOM 67 HE3 MET A 4 18.426 4.585 4.514 1.00 0.00 H +ATOM 68 C MET A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 69 O MET A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 70 OXT MET A 4 15.656 1.604 4.730 1.00 0.00 O +TER 71 MET A 4 +END diff --git a/4AA-large/val/LQFF-traj-arrays.npz b/4AA-large/val/LQFF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..12c43b20880c8353039bbd7207ef37b2d2812d38 --- /dev/null +++ b/4AA-large/val/LQFF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9d3998fdbb5cf6ad78769a8dfdcddab2fa41435ece0439669e1a27c29ed047a6 +size 1323617631 diff --git a/4AA-large/val/LQFF-traj-state0.pdb b/4AA-large/val/LQFF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..514ced15f423008efb6ffccc0fa40a755b54fc16 --- /dev/null +++ b/4AA-large/val/LQFF-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.491 1.301 0.833 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.642 1.434 -0.986 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 33 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 34 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 35 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 36 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 37 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 47 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 48 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 49 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 50 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 51 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 52 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 53 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 54 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 55 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 56 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 57 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 67 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 68 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 69 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 70 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 71 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 72 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 73 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 74 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 75 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 76 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 77 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT PHE A 4 15.663 9.066 0.038 1.00 0.00 O +TER 80 PHE A 4 +END diff --git a/4AA-large/val/LRGW-traj-arrays.npz b/4AA-large/val/LRGW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7022fcf4f2e022c1331d41452ab0ac351ed478e6 --- /dev/null +++ b/4AA-large/val/LRGW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:83c73f7a41359b0af349141f8c67bf1caf4eb37d1f5decaa9d94dd96f824495b +size 1291206701 diff --git a/4AA-large/val/LRGW-traj-state0.pdb b/4AA-large/val/LRGW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b2f95526443490cfd9b1dbf91791475dc2088ccb --- /dev/null +++ b/4AA-large/val/LRGW-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.296 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.643 1.432 -0.986 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 36 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 37 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 38 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 39 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 40 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 41 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 42 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 43 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 44 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 51 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 52 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 53 N TRP A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 54 H TRP A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 55 CA TRP A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 56 HA TRP A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 57 CB TRP A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 58 HB2 TRP A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 59 HB3 TRP A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 60 CG TRP A 4 15.889 6.844 -1.321 1.00 0.00 C +ATOM 61 CD1 TRP A 4 16.614 6.274 -2.293 1.00 0.00 C +ATOM 62 HD1 TRP A 4 16.115 5.794 -3.135 1.00 0.00 H +ATOM 63 NE1 TRP A 4 17.990 6.456 -1.950 1.00 0.00 N +ATOM 64 HE1 TRP A 4 18.778 6.132 -2.493 1.00 0.00 H +ATOM 65 CE2 TRP A 4 18.064 7.109 -0.817 1.00 0.00 C +ATOM 66 CZ2 TRP A 4 19.215 7.498 -0.120 1.00 0.00 C +ATOM 67 HZ2 TRP A 4 20.200 7.256 -0.517 1.00 0.00 H +ATOM 68 CH2 TRP A 4 19.003 8.186 1.069 1.00 0.00 C +ATOM 69 HH2 TRP A 4 19.853 8.520 1.664 1.00 0.00 H +ATOM 70 CZ3 TRP A 4 17.754 8.453 1.505 1.00 0.00 C +ATOM 71 HZ3 TRP A 4 17.607 8.995 2.440 1.00 0.00 H +ATOM 72 CE3 TRP A 4 16.609 8.052 0.786 1.00 0.00 C +ATOM 73 HE3 TRP A 4 15.616 8.285 1.168 1.00 0.00 H +ATOM 74 CD2 TRP A 4 16.822 7.358 -0.412 1.00 0.00 C +ATOM 75 C TRP A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 76 O TRP A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 77 OXT TRP A 4 15.684 8.994 0.043 1.00 0.00 O +TER 78 TRP A 4 +END diff --git a/4AA-large/val/LRPH-traj-arrays.npz b/4AA-large/val/LRPH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7172df040888f5aadc46c058902f7f13a82c826a --- /dev/null +++ b/4AA-large/val/LRPH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8e91d0b9fb63c42a80358b63f95241b811e5c0b353a79127ad4f794ad50f59de +size 1292197157 diff --git a/4AA-large/val/LRPH-traj-state0.pdb b/4AA-large/val/LRPH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e56351f83b78f8435f41fc8fd90026566a217b4f --- /dev/null +++ b/4AA-large/val/LRPH-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.628 1.434 -0.977 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.503 1.301 0.844 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 36 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 37 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 38 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 39 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 40 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 41 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 42 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 43 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 44 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 48 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 49 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 50 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 51 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 52 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 53 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 54 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 55 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 56 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 57 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 58 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 59 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 60 N HIS A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 61 H HIS A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 62 CA HIS A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 63 HA HIS A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 64 CB HIS A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 65 HB2 HIS A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 66 HB3 HIS A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 67 CG HIS A 4 8.275 10.770 -3.787 1.00 0.00 C +ATOM 68 ND1 HIS A 4 6.969 11.195 -4.001 1.00 0.00 N +ATOM 69 CE1 HIS A 4 6.958 11.948 -5.085 1.00 0.00 C +ATOM 70 HE1 HIS A 4 6.023 12.388 -5.433 1.00 0.00 H +ATOM 71 NE2 HIS A 4 8.174 12.022 -5.566 1.00 0.00 N +ATOM 72 HE2 HIS A 4 8.439 12.537 -6.393 1.00 0.00 H +ATOM 73 CD2 HIS A 4 9.026 11.302 -4.788 1.00 0.00 C +ATOM 74 HD2 HIS A 4 10.085 11.252 -5.042 1.00 0.00 H +ATOM 75 C HIS A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 76 O HIS A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 77 OXT HIS A 4 10.731 11.494 -3.530 1.00 0.00 O +TER 78 HIS A 4 +END diff --git a/4AA-large/val/LSGL-traj-arrays.npz b/4AA-large/val/LSGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4f5767d3990704b4c4ec6b252135c50fa1aee930 --- /dev/null +++ b/4AA-large/val/LSGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f079c558b6f6fcc57cab074fc11318dc587d9c832094a66c92dce1df4c374cb7 +size 991175242 diff --git a/4AA-large/val/LSGL-traj-state0.pdb b/4AA-large/val/LSGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..db2f5951849634ff7dad3f1f6ac3c4cc1ddf9c2b --- /dev/null +++ b/4AA-large/val/LSGL-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.297 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.643 1.434 -0.987 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 38 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 39 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 40 N LEU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 41 H LEU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 42 CA LEU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 43 HA LEU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 44 CB LEU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 45 HB2 LEU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 46 HB3 LEU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 47 CG LEU A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 48 HG LEU A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 49 CD1 LEU A 4 16.387 6.200 0.063 1.00 0.00 C +ATOM 50 HD11 LEU A 4 16.026 5.171 0.055 1.00 0.00 H +ATOM 51 HD12 LEU A 4 17.476 6.201 0.090 1.00 0.00 H +ATOM 52 HD13 LEU A 4 16.001 6.712 0.944 1.00 0.00 H +ATOM 53 CD2 LEU A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 54 HD21 LEU A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 55 HD22 LEU A 4 17.538 6.201 -2.400 1.00 0.00 H +ATOM 56 HD23 LEU A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 57 C LEU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 58 O LEU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 59 OXT LEU A 4 15.694 8.991 0.058 1.00 0.00 O +TER 60 LEU A 4 +END diff --git a/4AA-large/val/LSRT-traj-arrays.npz b/4AA-large/val/LSRT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a7ac0a92d2a7e64e4d74c0ad523cfa63ac7d038a --- /dev/null +++ b/4AA-large/val/LSRT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d9d77ef0370f4f5d8799051a6f8c22fae389ca46a52eed3c177ccc6e2e70b4df +size 1189551913 diff --git a/4AA-large/val/LSRT-traj-state0.pdb b/4AA-large/val/LSRT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9df38cb5428e9c73dc6d1901d84c46445d2061d2 --- /dev/null +++ b/4AA-large/val/LSRT-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.298 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.645 1.434 -0.988 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 47 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 48 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 49 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 50 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 51 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 52 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 53 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 54 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 55 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 63 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 64 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 65 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 66 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 67 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 68 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 69 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT THR A 4 15.667 9.041 0.014 1.00 0.00 O +TER 72 THR A 4 +END diff --git a/4AA-large/val/LTDC-traj-arrays.npz b/4AA-large/val/LTDC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..de0327457ba38d257f0c00e4f7c86edd63fdf00f --- /dev/null +++ b/4AA-large/val/LTDC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4397837915b7434a2d6879036f2eb5e7d3b748af227186e0ed2772f7a3490af7 +size 991046582 diff --git a/4AA-large/val/LTDC-traj-state0.pdb b/4AA-large/val/LTDC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3cf72378e5985599b928785d9746dae90491c311 --- /dev/null +++ b/4AA-large/val/LTDC-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.631 1.434 -0.978 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.502 1.299 0.843 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 44 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 45 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 46 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 56 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 57 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT CYS A 4 15.666 9.048 0.030 1.00 0.00 O +TER 60 CYS A 4 +END diff --git a/4AA-large/val/LVVI-traj-arrays.npz b/4AA-large/val/LVVI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dfb17bb5b2f8e3b4bdbeaa680b153466fc7f311e --- /dev/null +++ b/4AA-large/val/LVVI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6a97e40ea52f374ab73e908a7d34a9a522a6c6eba805719226be860f5986a326 +size 1223943657 diff --git a/4AA-large/val/LVVI-traj-state0.pdb b/4AA-large/val/LVVI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1f4c090b8e432dcbd7050e0398773d4274809e35 --- /dev/null +++ b/4AA-large/val/LVVI-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.634 1.432 -0.980 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.501 1.291 0.840 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 45 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 46 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 47 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 48 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 51 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 59 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 60 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 61 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 62 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 63 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 64 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 65 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 66 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 67 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 68 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 69 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 70 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 71 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT ILE A 4 15.666 9.052 0.064 1.00 0.00 O +TER 74 ILE A 4 +END diff --git a/4AA-large/val/LYIW-traj-arrays.npz b/4AA-large/val/LYIW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..356dcbbb145410edfccbf30e4c306e2e28d90791 --- /dev/null +++ b/4AA-large/val/LYIW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f0b22e452150a6bba4992514c73aff4cac0dc89eca1b6c3df4289ac0ed7e4dac +size 1440290485 diff --git a/4AA-large/val/LYIW-traj-state0.pdb b/4AA-large/val/LYIW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9af0168a42653c89124e6b59d2793a546f262817 --- /dev/null +++ b/4AA-large/val/LYIW-traj-state0.pdb @@ -0,0 +1,89 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.644 1.425 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.301 0.835 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 31 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 32 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 33 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 34 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 35 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 36 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 37 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 38 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 39 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 40 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 41 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 48 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 49 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 50 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 51 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 52 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 53 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 54 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 55 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 56 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 57 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 58 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 59 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 60 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 69 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 70 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 71 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 72 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 73 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 74 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 75 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 76 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 77 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 78 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 79 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 80 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 81 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 82 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 83 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 84 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 85 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 86 OXT TRP A 4 15.656 9.067 0.031 1.00 0.00 O +TER 87 TRP A 4 +END diff --git a/4AA-large/val/MCPV-traj-arrays.npz b/4AA-large/val/MCPV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b185647d4965690609d7f65a53057b6cd1eef36d --- /dev/null +++ b/4AA-large/val/MCPV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4a78c6dfb5c4cd422c5aa44bbf59b4c433bc94ac328b228c80b0c3168884f841 +size 1024788223 diff --git a/4AA-large/val/MCPV-traj-state0.pdb b/4AA-large/val/MCPV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..57828ce8911d730bb062cb631fa0f1d499579711 --- /dev/null +++ b/4AA-large/val/MCPV-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.643 1.443 -0.987 1.00 0.00 H +ATOM 3 H3 MET A 1 2.491 1.313 0.835 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 28 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 29 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 33 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 34 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 35 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 36 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 37 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 38 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 39 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 40 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 41 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 42 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 43 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 44 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 45 N VAL A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 46 H VAL A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 47 CA VAL A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 48 HA VAL A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 49 CB VAL A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 50 HB VAL A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 51 CG1 VAL A 4 8.241 10.633 -1.357 1.00 0.00 C +ATOM 52 HG11 VAL A 4 8.839 11.540 -1.264 1.00 0.00 H +ATOM 53 HG12 VAL A 4 7.186 10.898 -1.415 1.00 0.00 H +ATOM 54 HG13 VAL A 4 8.409 9.996 -0.488 1.00 0.00 H +ATOM 55 CG2 VAL A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 56 HG21 VAL A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 57 HG22 VAL A 4 7.358 11.040 -3.896 1.00 0.00 H +ATOM 58 HG23 VAL A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 59 C VAL A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 60 O VAL A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 61 OXT VAL A 4 10.708 11.499 -3.527 1.00 0.00 O +TER 62 VAL A 4 +END diff --git a/4AA-large/val/MGQT-traj-arrays.npz b/4AA-large/val/MGQT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..101f28da46401779f67143ad8d56a86f7c3c2fd5 --- /dev/null +++ b/4AA-large/val/MGQT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:00eb87b1669d64cd6c461174b274f935598a19fd88c66a909d7a1e9a3d7e359b +size 971451950 diff --git a/4AA-large/val/MGQT-traj-state0.pdb b/4AA-large/val/MGQT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ae3dadd3c81a75a5fad3e007377e17a175110e76 --- /dev/null +++ b/4AA-large/val/MGQT-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.489 1.307 0.831 1.00 0.00 H +ATOM 3 H3 MET A 1 2.650 1.441 -0.992 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N GLN A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H GLN A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA GLN A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA GLN A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB GLN A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB2 GLN A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 33 HB3 GLN A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 34 CG GLN A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 35 HG2 GLN A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 36 HG3 GLN A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 37 CD GLN A 3 10.026 9.717 2.410 1.00 0.00 C +ATOM 38 OE1 GLN A 3 9.264 9.267 3.263 1.00 0.00 O +ATOM 39 NE2 GLN A 3 10.563 10.936 2.488 1.00 0.00 N +ATOM 40 HE21 GLN A 3 10.346 11.531 3.275 1.00 0.00 H +ATOM 41 HE22 GLN A 3 11.185 11.259 1.760 1.00 0.00 H +ATOM 42 C GLN A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 43 O GLN A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 44 N THR A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 45 H THR A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 46 CA THR A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 47 HA THR A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 48 CB THR A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 49 HB THR A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 50 CG2 THR A 4 13.871 5.597 -1.244 1.00 0.00 C +ATOM 51 HG21 THR A 4 12.782 5.568 -1.271 1.00 0.00 H +ATOM 52 HG22 THR A 4 14.270 5.093 -2.125 1.00 0.00 H +ATOM 53 HG23 THR A 4 14.226 5.092 -0.346 1.00 0.00 H +ATOM 54 OG1 THR A 4 13.876 7.710 -2.411 1.00 0.00 O +ATOM 55 HG1 THR A 4 14.227 7.266 -3.187 1.00 0.00 H +ATOM 56 C THR A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 57 O THR A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 58 OXT THR A 4 15.603 9.139 0.019 1.00 0.00 O +TER 59 THR A 4 +END diff --git a/4AA-large/val/MGRS-traj-arrays.npz b/4AA-large/val/MGRS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c75b6b4ad944d62e49a68827c40998b26224d9ed --- /dev/null +++ b/4AA-large/val/MGRS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:da06833dc1d537b9e7cd8b116ddc2e172b1b657fb45d93bc6e73c494add085fe +size 1039120919 diff --git a/4AA-large/val/MGRS-traj-state0.pdb b/4AA-large/val/MGRS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..853678ad38893d71ac0c7a5b69c92e4976601cd6 --- /dev/null +++ b/4AA-large/val/MGRS-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.495 1.306 0.837 1.00 0.00 H +ATOM 3 H3 MET A 1 2.641 1.443 -0.986 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N ARG A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H ARG A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA ARG A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA ARG A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB ARG A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB2 ARG A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 33 HB3 ARG A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 34 CG ARG A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 35 HG2 ARG A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 36 HG3 ARG A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 37 CD ARG A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 38 HD2 ARG A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 39 HD3 ARG A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 40 NE ARG A 3 10.644 11.019 2.424 1.00 0.00 N +ATOM 41 HE ARG A 3 11.252 11.259 1.655 1.00 0.00 H +ATOM 42 CZ ARG A 3 10.457 11.915 3.389 1.00 0.00 C +ATOM 43 NH1 ARG A 3 9.670 11.672 4.434 1.00 0.00 N +ATOM 44 HH11 ARG A 3 9.195 10.784 4.509 1.00 0.00 H +ATOM 45 HH12 ARG A 3 9.552 12.376 5.148 1.00 0.00 H +ATOM 46 NH2 ARG A 3 11.085 13.083 3.287 1.00 0.00 N +ATOM 47 HH21 ARG A 3 11.681 13.264 2.492 1.00 0.00 H +ATOM 48 HH22 ARG A 3 10.962 13.783 4.004 1.00 0.00 H +ATOM 49 C ARG A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 50 O ARG A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 51 N SER A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 52 H SER A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 53 CA SER A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 54 HA SER A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 55 CB SER A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 56 HB2 SER A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 57 HB3 SER A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 58 OG SER A 4 15.770 7.086 -1.197 1.00 0.00 O +ATOM 59 HG SER A 4 16.121 6.642 -1.973 1.00 0.00 H +ATOM 60 C SER A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 61 O SER A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 62 OXT SER A 4 15.602 9.146 0.027 1.00 0.00 O +TER 63 SER A 4 +END diff --git a/4AA-large/val/MIPR-traj-arrays.npz b/4AA-large/val/MIPR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b483984370d9a09432161e8cc893493a85107136 --- /dev/null +++ b/4AA-large/val/MIPR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:412c119c1bc8e519ea01013fdffa8d6718f074aa91cba0febd4d1dcc0bfa8845 +size 1291457916 diff --git a/4AA-large/val/MIPR-traj-state0.pdb b/4AA-large/val/MIPR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b43e41b5e4650b21d8b2ebb23a8e1d221f760885 --- /dev/null +++ b/4AA-large/val/MIPR-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.633 1.446 -0.981 1.00 0.00 H +ATOM 3 H3 MET A 1 2.500 1.306 0.843 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 25 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 26 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 27 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 28 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 29 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 30 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 31 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 32 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 33 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 34 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 35 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 36 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 37 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 41 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 42 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 43 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 44 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 45 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 46 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 47 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 48 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 49 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 50 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 51 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 52 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 53 N ARG A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 54 H ARG A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 55 CA ARG A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 56 HA ARG A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 57 CB ARG A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 58 HB2 ARG A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 59 HB3 ARG A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 60 CG ARG A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 61 HG2 ARG A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 62 HG3 ARG A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 63 CD ARG A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 64 HD2 ARG A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 65 HD3 ARG A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 66 NE ARG A 4 6.670 12.012 -5.089 1.00 0.00 N +ATOM 67 HE ARG A 4 7.443 12.262 -5.689 1.00 0.00 H +ATOM 68 CZ ARG A 4 5.460 12.476 -5.387 1.00 0.00 C +ATOM 69 NH1 ARG A 4 4.393 12.190 -4.645 1.00 0.00 N +ATOM 70 HH11 ARG A 4 4.492 11.603 -3.828 1.00 0.00 H +ATOM 71 HH12 ARG A 4 3.489 12.560 -4.902 1.00 0.00 H +ATOM 72 NH2 ARG A 4 5.334 13.247 -6.463 1.00 0.00 N +ATOM 73 HH21 ARG A 4 6.146 13.462 -7.024 1.00 0.00 H +ATOM 74 HH22 ARG A 4 4.427 13.614 -6.714 1.00 0.00 H +ATOM 75 C ARG A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 76 O ARG A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 77 OXT ARG A 4 10.710 11.499 -3.526 1.00 0.00 O +TER 78 ARG A 4 +END diff --git a/4AA-large/val/MKSS-traj-arrays.npz b/4AA-large/val/MKSS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..be0db8a5a7e43bdad2df58c0650e98837376a6a9 --- /dev/null +++ b/4AA-large/val/MKSS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:60e38299329a0719237ab30f4476f32d0b159bf2d8819e63ad239c458bf70d86 +size 1074735556 diff --git a/4AA-large/val/MKSS-traj-state0.pdb b/4AA-large/val/MKSS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4d048d88bafe58324a32cc952949034e3ef7d286 --- /dev/null +++ b/4AA-large/val/MKSS-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.632 1.454 -0.981 1.00 0.00 H +ATOM 3 H3 MET A 1 2.492 1.304 0.834 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 36 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 40 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 50 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 51 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 61 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 62 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT SER A 4 15.666 9.048 0.047 1.00 0.00 O +TER 65 SER A 4 +END diff --git a/4AA-large/val/MPPT-traj-arrays.npz b/4AA-large/val/MPPT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..42d6379c376913ccb8123025ec51dde02fa5226e --- /dev/null +++ b/4AA-large/val/MPPT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:886acaed45f7a43ebd0386de78009e9471a3cfdbbf26a9ce0e3842159f71b875 +size 1040219169 diff --git a/4AA-large/val/MPPT-traj-state0.pdb b/4AA-large/val/MPPT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..262e46f59d2548cd9c55c805bba4b43e2fc70039 --- /dev/null +++ b/4AA-large/val/MPPT-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.500 1.298 0.841 1.00 0.00 H +ATOM 3 H3 MET A 1 2.633 1.439 -0.980 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 22 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 23 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 24 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 25 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 26 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 27 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 28 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 29 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 30 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 31 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 32 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 33 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 34 N PRO A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 35 CD PRO A 3 10.400 3.777 0.415 1.00 0.00 C +ATOM 36 HD2 PRO A 3 10.435 4.854 0.582 1.00 0.00 H +ATOM 37 HD3 PRO A 3 10.025 3.578 -0.589 1.00 0.00 H +ATOM 38 CG PRO A 3 11.718 3.111 0.675 1.00 0.00 C +ATOM 39 HG2 PRO A 3 12.516 3.845 0.565 1.00 0.00 H +ATOM 40 HG3 PRO A 3 11.872 2.299 -0.035 1.00 0.00 H +ATOM 41 CB PRO A 3 11.646 2.583 2.089 1.00 0.00 C +ATOM 42 HB2 PRO A 3 12.218 3.238 2.746 1.00 0.00 H +ATOM 43 HB3 PRO A 3 12.068 1.579 2.119 1.00 0.00 H +ATOM 44 CA PRO A 3 10.159 2.547 2.543 1.00 0.00 C +ATOM 45 HA PRO A 3 9.941 1.481 2.598 1.00 0.00 H +ATOM 46 C PRO A 3 9.726 3.221 3.838 1.00 0.00 C +ATOM 47 O PRO A 3 8.883 4.115 3.824 1.00 0.00 O +ATOM 48 N THR A 4 10.307 2.788 4.959 1.00 0.00 N +ATOM 49 H THR A 4 10.995 2.050 4.919 1.00 0.00 H +ATOM 50 CA THR A 4 9.981 3.348 6.255 1.00 0.00 C +ATOM 51 HA THR A 4 10.208 4.414 6.259 1.00 0.00 H +ATOM 52 CB THR A 4 8.501 3.164 6.576 1.00 0.00 C +ATOM 53 HB THR A 4 8.285 3.593 7.555 1.00 0.00 H +ATOM 54 CG2 THR A 4 7.660 3.866 5.516 1.00 0.00 C +ATOM 55 HG21 THR A 4 7.875 3.437 4.538 1.00 0.00 H +ATOM 56 HG22 THR A 4 6.602 3.735 5.745 1.00 0.00 H +ATOM 57 HG23 THR A 4 7.900 4.929 5.506 1.00 0.00 H +ATOM 58 OG1 THR A 4 8.186 1.769 6.588 1.00 0.00 O +ATOM 59 HG1 THR A 4 7.255 1.653 6.791 1.00 0.00 H +ATOM 60 C THR A 4 10.784 2.676 7.360 1.00 0.00 C +ATOM 61 O THR A 4 11.583 1.782 7.094 1.00 0.00 O +ATOM 62 OXT THR A 4 10.484 3.236 8.483 1.00 0.00 O +TER 63 THR A 4 +END diff --git a/4AA-large/val/MRVD-traj-arrays.npz b/4AA-large/val/MRVD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7e985754585b5b0f3ed31ea9547108171cfda889 --- /dev/null +++ b/4AA-large/val/MRVD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1ca5bbf339e63497bbcc47bf21a347e5dcecf7402becb9b79f7c1f41c8b3d288 +size 1208193832 diff --git a/4AA-large/val/MRVD-traj-state0.pdb b/4AA-large/val/MRVD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..07ea04b629e35740a426a44f9c380de45a6e4ac4 --- /dev/null +++ b/4AA-large/val/MRVD-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.501 1.298 0.841 1.00 0.00 H +ATOM 3 H3 MET A 1 2.642 1.436 -0.986 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 34 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 35 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 36 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 37 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 38 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 39 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 40 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 41 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 42 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 51 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 52 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 53 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 54 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 55 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 56 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 57 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 58 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 68 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 69 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 70 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ASP A 4 15.663 9.059 0.093 1.00 0.00 O +TER 73 ASP A 4 +END diff --git a/4AA-large/val/NALE-traj-arrays.npz b/4AA-large/val/NALE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1b5487c80784571cadaa59b76ae03f955d251b59 --- /dev/null +++ b/4AA-large/val/NALE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c6d7ccc214f316d9a7e566d5042310df74e7776d856a09042ace1d7965e3109f +size 1024230913 diff --git a/4AA-large/val/NALE-traj-state0.pdb b/4AA-large/val/NALE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..85c1671437d2e0d3468ad5cda9bd1c28ae20eae5 --- /dev/null +++ b/4AA-large/val/NALE-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.647 1.452 -0.990 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.495 1.304 0.836 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 54 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 55 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 56 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 57 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 58 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 59 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT GLU A 4 15.665 9.055 0.058 1.00 0.00 O +TER 62 GLU A 4 +END diff --git a/4AA-large/val/NATW-traj-arrays.npz b/4AA-large/val/NATW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d480c54ec896dfdc7d3ec818c4c39824c2e37d16 --- /dev/null +++ b/4AA-large/val/NATW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ca1a3ff646c3d0f11a11ac86ace886acc58e70299f196c991dbc811ad5ea552e +size 1090278796 diff --git a/4AA-large/val/NATW-traj-state0.pdb b/4AA-large/val/NATW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1af4080d33a2e9516a1e7cff40550cf247623881 --- /dev/null +++ b/4AA-large/val/NATW-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.643 1.443 -0.987 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.489 1.306 0.831 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 33 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 34 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 35 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 36 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 37 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 38 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 39 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 49 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 50 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 51 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 52 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 53 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 54 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 55 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 56 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 57 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 58 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 59 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 60 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 61 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 62 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 63 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT TRP A 4 15.656 9.062 0.040 1.00 0.00 O +TER 66 TRP A 4 +END diff --git a/4AA-large/val/NEMI-traj-arrays.npz b/4AA-large/val/NEMI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..888ca5ead8c8fad589712e675a82f8e53ae7a77c --- /dev/null +++ b/4AA-large/val/NEMI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:64bcbe0f4b09fceb23b7d4a21cfebee1cfd7ef940f8e9db07efe6d3dab0d6ed1 +size 1140953216 diff --git a/4AA-large/val/NEMI-traj-state0.pdb b/4AA-large/val/NEMI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..60142eeba11198a2b1eca9a65a471e2999961f22 --- /dev/null +++ b/4AA-large/val/NEMI-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.491 1.311 0.835 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.643 1.443 -0.988 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 43 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 44 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 45 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 46 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 47 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 54 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 55 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 56 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 57 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 58 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 59 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 60 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 61 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 62 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 63 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 64 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 65 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 66 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ILE A 4 15.667 9.052 0.051 1.00 0.00 O +TER 69 ILE A 4 +END diff --git a/4AA-large/val/NESS-traj-arrays.npz b/4AA-large/val/NESS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b316c6aea3edb37f3474cd0f334528f8e1cdd7ac --- /dev/null +++ b/4AA-large/val/NESS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:787c1fc143315b12d5e9080abd11995fff4cf5558f4f5abd1ee67aec6d5a6ce4 +size 908202975 diff --git a/4AA-large/val/NESS-traj-state0.pdb b/4AA-large/val/NESS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..28f94eade0aed61becab365c79464530ea547c0b --- /dev/null +++ b/4AA-large/val/NESS-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.650 1.439 -0.992 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.492 1.315 0.836 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 40 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 41 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 51 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 52 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT SER A 4 15.666 9.048 0.047 1.00 0.00 O +TER 55 SER A 4 +END diff --git a/4AA-large/val/NFLI-traj-arrays.npz b/4AA-large/val/NFLI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..276edb07065c2d2c0e47a7137ba7f7032d2e5fac --- /dev/null +++ b/4AA-large/val/NFLI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7b0c844e07e949f06b794083a3112770c96d4a30a974fc64d8ca080faefc9c78 +size 1257680247 diff --git a/4AA-large/val/NFLI-traj-state0.pdb b/4AA-large/val/NFLI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b73950024494032c8666bf3b95f1db4313e5d879 --- /dev/null +++ b/4AA-large/val/NFLI-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.502 1.302 0.843 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.644 1.444 -0.988 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 26 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 27 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 28 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 29 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 30 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 31 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 32 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 33 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 34 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 35 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 47 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 48 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 49 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 50 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 51 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 53 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 54 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 61 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 62 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 63 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 64 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 65 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 66 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 67 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 68 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 69 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 70 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 71 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 72 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 73 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT ILE A 4 15.666 9.056 0.061 1.00 0.00 O +TER 76 ILE A 4 +END diff --git a/4AA-large/val/NGGP-traj-arrays.npz b/4AA-large/val/NGGP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..493dfec2f710bf5ba2785f9aa4e46680993a03be --- /dev/null +++ b/4AA-large/val/NGGP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:917b466d4f38c67ceefd813d58cb1e1ea2b848d57c736365d92ae46171b05224 +size 757668938 diff --git a/4AA-large/val/NGGP-traj-state0.pdb b/4AA-large/val/NGGP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a97875e90b701ea9cfdf16f782de93ba2274acb2 --- /dev/null +++ b/4AA-large/val/NGGP-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.492 1.309 0.835 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.649 1.445 -0.992 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 29 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 30 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 31 N PRO A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 32 CD PRO A 4 11.703 9.016 0.000 1.00 0.00 C +ATOM 33 HD2 PRO A 4 11.396 9.270 1.014 1.00 0.00 H +ATOM 34 HD3 PRO A 4 10.828 8.991 -0.649 1.00 0.00 H +ATOM 35 CG PRO A 4 12.776 9.925 -0.522 1.00 0.00 C +ATOM 36 HG2 PRO A 4 12.732 10.872 0.016 1.00 0.00 H +ATOM 37 HG3 PRO A 4 12.626 10.106 -1.586 1.00 0.00 H +ATOM 38 CB PRO A 4 14.083 9.211 -0.276 1.00 0.00 C +ATOM 39 HB2 PRO A 4 14.580 9.658 0.586 1.00 0.00 H +ATOM 40 HB3 PRO A 4 14.720 9.314 -1.155 1.00 0.00 H +ATOM 41 CA PRO A 4 13.798 7.708 0.000 1.00 0.00 C +ATOM 42 HA PRO A 4 14.196 7.212 -0.886 1.00 0.00 H +ATOM 43 C PRO A 4 14.345 7.030 1.248 1.00 0.00 C +ATOM 44 O PRO A 4 13.582 6.516 2.064 1.00 0.00 O +ATOM 45 OXT PRO A 4 15.630 7.120 1.227 1.00 0.00 O +TER 46 PRO A 4 +END diff --git a/4AA-large/val/NGYA-traj-arrays.npz b/4AA-large/val/NGYA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0e522647186f8ce48568c1ef025ecf46b81f1af9 --- /dev/null +++ b/4AA-large/val/NGYA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:83b5341afa1a04462c9e4323debbc221a862f1bb02a4c19e92bde244901744c3 +size 923321872 diff --git a/4AA-large/val/NGYA-traj-state0.pdb b/4AA-large/val/NGYA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..322f830eb9169601ce3bbfc3abad934259d2e47d --- /dev/null +++ b/4AA-large/val/NGYA-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.651 1.448 -0.994 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.493 1.304 0.834 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N TYR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H TYR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA TYR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA TYR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB TYR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB2 TYR A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 30 HB3 TYR A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 31 CG TYR A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 32 CD1 TYR A 3 10.178 9.789 2.227 1.00 0.00 C +ATOM 33 HD1 TYR A 3 9.522 9.530 3.058 1.00 0.00 H +ATOM 34 CE1 TYR A 3 10.803 11.041 2.193 1.00 0.00 C +ATOM 35 HE1 TYR A 3 10.633 11.758 2.997 1.00 0.00 H +ATOM 36 CZ TYR A 3 11.647 11.374 1.126 1.00 0.00 C +ATOM 37 OH TYR A 3 12.254 12.590 1.092 1.00 0.00 O +ATOM 38 HH TYR A 3 12.034 13.140 1.848 1.00 0.00 H +ATOM 39 CE2 TYR A 3 11.865 10.454 0.094 1.00 0.00 C +ATOM 40 HE2 TYR A 3 12.522 10.712 -0.737 1.00 0.00 H +ATOM 41 CD2 TYR A 3 11.241 9.201 0.128 1.00 0.00 C +ATOM 42 HD2 TYR A 3 11.411 8.485 -0.676 1.00 0.00 H +ATOM 43 C TYR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 44 O TYR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 45 N ALA A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 46 H ALA A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 47 CA ALA A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 48 HA ALA A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 49 CB ALA A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 50 HB1 ALA A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 51 HB2 ALA A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 52 HB3 ALA A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 53 C ALA A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 54 O ALA A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 55 OXT ALA A 4 15.602 9.130 -0.023 1.00 0.00 O +TER 56 ALA A 4 +END diff --git a/4AA-large/val/NHAI-traj-arrays.npz b/4AA-large/val/NHAI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cfa0bc6ca779f244bc4776113ad263e73a7ead03 --- /dev/null +++ b/4AA-large/val/NHAI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f00452f2f0b5c1c05f98060b70165c009ac8420093c4f699dd6fe932a6877b92 +size 1058190070 diff --git a/4AA-large/val/NHAI-traj-state0.pdb b/4AA-large/val/NHAI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4239d5f261e90db9efd81e7488e4f11cfcb63881 --- /dev/null +++ b/4AA-large/val/NHAI-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.649 1.445 -0.992 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.488 1.309 0.831 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 26 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 27 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 28 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 29 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 30 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 31 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 32 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 49 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 50 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 51 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 52 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 53 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 54 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 55 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 56 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 57 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 58 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 59 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 60 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 61 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ILE A 4 15.666 9.051 0.070 1.00 0.00 O +TER 64 ILE A 4 +END diff --git a/4AA-large/val/NIAL-traj-arrays.npz b/4AA-large/val/NIAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b3efecddabd82b0269548c694e48a92a084ff26e --- /dev/null +++ b/4AA-large/val/NIAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f225eaa7f92b81b516627fa9cf97377ed788fbd6a627b5e5b4fe5dad0c5655e6 +size 1091378798 diff --git a/4AA-large/val/NIAL-traj-state0.pdb b/4AA-large/val/NIAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..70a3123f86af89ed7b0335a83888bbb39cd2381d --- /dev/null +++ b/4AA-large/val/NIAL-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.498 1.307 0.840 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.635 1.442 -0.982 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 22 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 23 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 24 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 25 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 26 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 27 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 28 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 29 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 30 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 31 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 32 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 33 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 34 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 56 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 57 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 58 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 59 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 62 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT LEU A 4 15.666 9.059 0.058 1.00 0.00 O +TER 66 LEU A 4 +END diff --git a/4AA-large/val/NKGV-traj-arrays.npz b/4AA-large/val/NKGV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..94e5aed728c8b81f604741fcd17c5a8db9a22600 --- /dev/null +++ b/4AA-large/val/NKGV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cfde237449af40ddf4901016afdcb301334a48eb546aea07d32d401493a6cf56 +size 1041746535 diff --git a/4AA-large/val/NKGV-traj-state0.pdb b/4AA-large/val/NKGV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b964aa650927fbc34162ab19a50067c28ff635cc --- /dev/null +++ b/4AA-large/val/NKGV-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.490 1.309 0.833 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.648 1.445 -0.991 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 44 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 45 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 46 N VAL A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 47 H VAL A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 48 CA VAL A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 49 HA VAL A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 50 CB VAL A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 51 HB VAL A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 52 CG1 VAL A 4 13.904 7.632 -2.490 1.00 0.00 C +ATOM 53 HG11 VAL A 4 14.265 8.660 -2.481 1.00 0.00 H +ATOM 54 HG12 VAL A 4 14.290 7.119 -3.371 1.00 0.00 H +ATOM 55 HG13 VAL A 4 12.814 7.630 -2.517 1.00 0.00 H +ATOM 56 CG2 VAL A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 57 HG21 VAL A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 58 HG22 VAL A 4 16.294 6.404 -2.075 1.00 0.00 H +ATOM 59 HG23 VAL A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 60 C VAL A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 61 O VAL A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 62 OXT VAL A 4 15.694 8.980 0.064 1.00 0.00 O +TER 63 VAL A 4 +END diff --git a/4AA-large/val/NKPS-traj-arrays.npz b/4AA-large/val/NKPS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bfb72bbe76888da5e1be4b893995124274297f69 --- /dev/null +++ b/4AA-large/val/NKPS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c9961c364ca60ae103e30d29d03b0eeee53a77b7a80ad62f6d5ecbecc5859675 +size 1075322863 diff --git a/4AA-large/val/NKPS-traj-state0.pdb b/4AA-large/val/NKPS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c2a13b184ad3f0da4a5bb91750f6465eeeba8cc5 --- /dev/null +++ b/4AA-large/val/NKPS-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.495 1.309 0.838 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.641 1.448 -0.986 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 41 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 42 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 43 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 44 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 45 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 46 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 47 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 48 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 49 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 50 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 51 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 52 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 53 N SER A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 54 H SER A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 55 CA SER A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 56 HA SER A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 57 CB SER A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 58 HB2 SER A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 59 HB3 SER A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 60 OG SER A 4 8.428 10.720 -3.762 1.00 0.00 O +ATOM 61 HG SER A 4 7.498 10.953 -3.813 1.00 0.00 H +ATOM 62 C SER A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 63 O SER A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 64 OXT SER A 4 10.698 11.503 -3.521 1.00 0.00 O +TER 65 SER A 4 +END diff --git a/4AA-large/val/NLFD-traj-arrays.npz b/4AA-large/val/NLFD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d4ab7916bc60abd46aa914f3e616ee2768208657 --- /dev/null +++ b/4AA-large/val/NLFD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8833d04c20087f76a41358314009d2063d4e7d34e2c172930c0be115eaeea97e +size 1138020195 diff --git a/4AA-large/val/NLFD-traj-state0.pdb b/4AA-large/val/NLFD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7411ca2ec44242de7d2c5dda6ebfd4323411369d --- /dev/null +++ b/4AA-large/val/NLFD-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.492 1.308 0.835 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.643 1.445 -0.988 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 44 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 45 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 46 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 47 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 48 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 49 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 50 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 51 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 52 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 53 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 54 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 64 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 65 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 66 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT ASP A 4 15.665 9.061 0.059 1.00 0.00 O +TER 69 ASP A 4 +END diff --git a/4AA-large/val/NLSE-traj-arrays.npz b/4AA-large/val/NLSE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6ae965abd51cca7f68a106e83f72bc7f9a50f9a5 --- /dev/null +++ b/4AA-large/val/NLSE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9fcbcc27fe810f2ca1b2f5351a253767f15d099e8b423c9dfc4e6a338dc8801b +size 1041135473 diff --git a/4AA-large/val/NLSE-traj-state0.pdb b/4AA-large/val/NLSE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c2b08f05b8c7601695cf4305e5117fe2b2119156 --- /dev/null +++ b/4AA-large/val/NLSE-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.645 1.448 -0.989 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.498 1.302 0.839 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 44 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 45 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 55 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 56 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 57 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 58 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 59 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 60 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT GLU A 4 15.665 9.052 0.062 1.00 0.00 O +TER 63 GLU A 4 +END diff --git a/4AA-large/val/NLTY-traj-arrays.npz b/4AA-large/val/NLTY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8be38543b9a1db1e0e9e2633cb7eeb52e510bfa5 --- /dev/null +++ b/4AA-large/val/NLTY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c8d13e5ae331e634bd46261e337b16061265a90bc69140359d93470c52558445 +size 1188103629 diff --git a/4AA-large/val/NLTY-traj-state0.pdb b/4AA-large/val/NLTY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4adf6be2bc53bca05792a360b12a41d89c8a4f55 --- /dev/null +++ b/4AA-large/val/NLTY-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.639 1.443 -0.985 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.498 1.308 0.841 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 42 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 43 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 44 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 45 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 46 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 47 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 48 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 58 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 59 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 60 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 61 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 62 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 63 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 64 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 65 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 66 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 67 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 68 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 69 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT TYR A 4 15.661 9.064 0.074 1.00 0.00 O +TER 72 TYR A 4 +END diff --git a/4AA-large/val/NPIK-traj-arrays.npz b/4AA-large/val/NPIK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a9dd04b55111e866c191c3f92ea06792a0ca3cfd --- /dev/null +++ b/4AA-large/val/NPIK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9e93e472d965a33b36fb24ae0f8203e6a5ca2953e0b1376968da49a4d25cbed2 +size 1207933206 diff --git a/4AA-large/val/NPIK-traj-state0.pdb b/4AA-large/val/NPIK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e1524a44658060ace25d0cffc4fad8fca498b6e --- /dev/null +++ b/4AA-large/val/NPIK-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.644 1.443 -0.988 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.485 1.305 0.828 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 19 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 20 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 21 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 22 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 23 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 24 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 25 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 26 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 27 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 28 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 29 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 30 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 31 N ILE A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 32 H ILE A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 33 CA ILE A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 34 HA ILE A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 35 CB ILE A 3 9.809 1.064 2.587 1.00 0.00 C +ATOM 36 HB ILE A 3 8.729 0.947 2.671 1.00 0.00 H +ATOM 37 CG2 ILE A 3 10.296 0.389 1.309 1.00 0.00 C +ATOM 38 HG21 ILE A 3 11.376 0.505 1.224 1.00 0.00 H +ATOM 39 HG22 ILE A 3 10.046 -0.672 1.341 1.00 0.00 H +ATOM 40 HG23 ILE A 3 9.812 0.849 0.447 1.00 0.00 H +ATOM 41 CG1 ILE A 3 10.486 0.420 3.792 1.00 0.00 C +ATOM 42 HG12 ILE A 3 11.566 0.536 3.708 1.00 0.00 H +ATOM 43 HG13 ILE A 3 10.139 0.902 4.705 1.00 0.00 H +ATOM 44 CD1 ILE A 3 10.137 -1.064 3.837 1.00 0.00 C +ATOM 45 HD11 ILE A 3 10.484 -1.548 2.924 1.00 0.00 H +ATOM 46 HD12 ILE A 3 10.620 -1.526 4.698 1.00 0.00 H +ATOM 47 HD13 ILE A 3 9.057 -1.182 3.921 1.00 0.00 H +ATOM 48 C ILE A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 49 O ILE A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 50 N LYS A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 51 H LYS A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 52 CA LYS A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 53 HA LYS A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 54 CB LYS A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 55 HB2 LYS A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 56 HB3 LYS A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 57 CG LYS A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 58 HG2 LYS A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 59 HG3 LYS A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 60 CD LYS A 4 16.307 5.155 3.562 1.00 0.00 C +ATOM 61 HD2 LYS A 4 15.959 5.659 2.660 1.00 0.00 H +ATOM 62 HD3 LYS A 4 15.910 5.666 4.439 1.00 0.00 H +ATOM 63 CE LYS A 4 17.831 5.185 3.604 1.00 0.00 C +ATOM 64 HE2 LYS A 4 18.180 4.682 4.507 1.00 0.00 H +ATOM 65 HE3 LYS A 4 18.230 4.674 2.728 1.00 0.00 H +ATOM 66 NZ LYS A 4 18.294 6.580 3.611 1.00 0.00 N +ATOM 67 HZ1 LYS A 4 17.926 7.053 4.424 1.00 0.00 H +ATOM 68 HZ2 LYS A 4 19.304 6.599 3.640 1.00 0.00 H +ATOM 69 HZ3 LYS A 4 17.972 7.046 2.775 1.00 0.00 H +ATOM 70 C LYS A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 71 O LYS A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 72 OXT LYS A 4 15.657 1.592 4.724 1.00 0.00 O +TER 73 LYS A 4 +END diff --git a/4AA-large/val/NQAK-traj-arrays.npz b/4AA-large/val/NQAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..36265dd5440b594a2b850443f9d25c061dc323bf --- /dev/null +++ b/4AA-large/val/NQAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ac3ba4af9a4d1453f87e62465d8d8739e63cffc1957d1058ab247c061173b13a +size 1108532778 diff --git a/4AA-large/val/NQAK-traj-state0.pdb b/4AA-large/val/NQAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..77ad162731513699f53c711a056577d1e5b4301d --- /dev/null +++ b/4AA-large/val/NQAK-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.645 1.448 -0.990 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.492 1.306 0.835 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 28 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 29 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 30 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 31 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 32 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 56 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 58 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 59 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 60 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 61 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 62 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 63 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 64 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LYS A 4 15.665 9.049 0.064 1.00 0.00 O +TER 67 LYS A 4 +END diff --git a/4AA-large/val/NRRI-traj-arrays.npz b/4AA-large/val/NRRI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..98fb4ce89d65340f8c0c78e6e5a58a186c74b2c0 --- /dev/null +++ b/4AA-large/val/NRRI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4176d74f9ee6c69a7a989dc351c74cbd1355b16a184043e89124c5c4e219109a +size 1407203394 diff --git a/4AA-large/val/NRRI-traj-state0.pdb b/4AA-large/val/NRRI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..000fbda5c57486e589614210f254f7bc32e5b5ae --- /dev/null +++ b/4AA-large/val/NRRI-traj-state0.pdb @@ -0,0 +1,87 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.642 1.449 -0.987 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.492 1.307 0.834 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 55 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 56 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 57 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 58 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 59 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 60 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 61 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 62 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 63 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 64 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 65 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 66 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 67 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 68 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 69 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 70 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 71 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 72 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 73 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 74 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 75 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 76 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 77 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 78 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 79 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 80 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 81 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 82 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 83 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 84 OXT ILE A 4 15.667 9.053 0.047 1.00 0.00 O +TER 85 ILE A 4 +END diff --git a/4AA-large/val/NRTL-traj-arrays.npz b/4AA-large/val/NRTL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..561fd684fba07f66bbdd97382df25c6099b5bfc4 --- /dev/null +++ b/4AA-large/val/NRTL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3e8132f41ba10b84984b545b9609a1f03ba46bae7bb65a907628f4ccab167b1a +size 1241786140 diff --git a/4AA-large/val/NRTL-traj-state0.pdb b/4AA-large/val/NRTL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..99b1a42afc24989e94235069b9d312c95aaabc5a --- /dev/null +++ b/4AA-large/val/NRTL-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.636 1.452 -0.984 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.493 1.302 0.834 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 47 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 48 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 49 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 50 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 51 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 52 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 53 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 65 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 66 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 67 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 68 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 69 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 70 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 71 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 72 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT LEU A 4 15.666 9.060 0.057 1.00 0.00 O +TER 75 LEU A 4 +END diff --git a/4AA-large/val/NSDK-traj-arrays.npz b/4AA-large/val/NSDK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f1d3005f7b54ec313854f2999abc6db966f028ed --- /dev/null +++ b/4AA-large/val/NSDK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5e31834a534cf1b5e3b854b8821523b8528286ec28e77272569302f2d96bb8d7 +size 1040818838 diff --git a/4AA-large/val/NSDK-traj-state0.pdb b/4AA-large/val/NSDK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6e723bfdae937625eae510a8191171ce1f980026 --- /dev/null +++ b/4AA-large/val/NSDK-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.645 1.446 -0.989 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.492 1.306 0.834 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 25 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 26 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 36 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 37 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 38 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 48 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 49 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 50 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 51 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 52 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 53 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 54 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 55 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 56 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 57 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 58 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 59 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 60 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT LYS A 4 15.666 9.055 0.046 1.00 0.00 O +TER 63 LYS A 4 +END diff --git a/4AA-large/val/NSFQ-traj-arrays.npz b/4AA-large/val/NSFQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e9062e3c22009ff8aa62623b0747b2248cd842cf --- /dev/null +++ b/4AA-large/val/NSFQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad66e22019cd79ed03a780e4b5aadd7b5dfdca06f8b9671e859a7f493d9d3317 +size 1090353681 diff --git a/4AA-large/val/NSFQ-traj-state0.pdb b/4AA-large/val/NSFQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..27272273605d4236fba5e78fc5626186cd8d4c75 --- /dev/null +++ b/4AA-large/val/NSFQ-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.491 1.310 0.834 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.644 1.444 -0.989 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 25 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 26 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 36 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 37 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 38 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 39 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 40 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 41 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 42 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 43 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 44 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 45 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 46 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 59 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 60 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 61 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 62 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 63 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT GLN A 4 15.667 9.054 0.027 1.00 0.00 O +TER 66 GLN A 4 +END diff --git a/4AA-large/val/NSGR-traj-arrays.npz b/4AA-large/val/NSGR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7b3aea6dc5aa3799597ab7904fe602f2568b9484 --- /dev/null +++ b/4AA-large/val/NSGR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0bd929905d63d2e6ea20642ce33e2947d1806813ba74ecbf189fcb20182ccf75 +size 991632157 diff --git a/4AA-large/val/NSGR-traj-state0.pdb b/4AA-large/val/NSGR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3160d4aa45da56802ef209b930dd3bbee84bb5c5 --- /dev/null +++ b/4AA-large/val/NSGR-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.642 1.446 -0.987 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.494 1.305 0.836 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 25 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 26 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 33 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 34 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 35 N ARG A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 36 H ARG A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 37 CA ARG A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 38 HA ARG A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 39 CB ARG A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 40 HB2 ARG A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 41 HB3 ARG A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 42 CG ARG A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 43 HG2 ARG A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 44 HG3 ARG A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 45 CD ARG A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 46 HD2 ARG A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 47 HD3 ARG A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 48 NE ARG A 4 17.928 6.182 -2.425 1.00 0.00 N +ATOM 49 HE ARG A 4 18.414 6.621 -1.655 1.00 0.00 H +ATOM 50 CZ ARG A 4 18.647 5.617 -3.389 1.00 0.00 C +ATOM 51 NH1 ARG A 4 18.080 5.020 -4.434 1.00 0.00 N +ATOM 52 HH11 ARG A 4 17.073 4.989 -4.509 1.00 0.00 H +ATOM 53 HH12 ARG A 4 18.659 4.601 -5.148 1.00 0.00 H +ATOM 54 NH2 ARG A 4 19.973 5.659 -3.287 1.00 0.00 N +ATOM 55 HH21 ARG A 4 20.400 6.113 -2.492 1.00 0.00 H +ATOM 56 HH22 ARG A 4 20.545 5.238 -4.004 1.00 0.00 H +ATOM 57 C ARG A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 58 O ARG A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 59 OXT ARG A 4 15.693 8.980 0.065 1.00 0.00 O +TER 60 ARG A 4 +END diff --git a/4AA-large/val/NTQS-traj-arrays.npz b/4AA-large/val/NTQS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ec958514815d51b0633e000b1acf688da6a6ba94 --- /dev/null +++ b/4AA-large/val/NTQS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb77a74ec44c950f32cd7ebbe3e5912752c8c64815a44ec573136e9a41ccfa98 +size 990670455 diff --git a/4AA-large/val/NTQS-traj-state0.pdb b/4AA-large/val/NTQS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..86bd03c54a10feefe2203c5b4f86d76b7e16a4c7 --- /dev/null +++ b/4AA-large/val/NTQS-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.498 1.304 0.840 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.629 1.440 -0.977 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 23 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 24 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 25 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 26 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 27 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 28 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 29 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 42 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 43 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 44 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 45 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 46 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 56 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 57 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT SER A 4 15.666 9.049 0.032 1.00 0.00 O +TER 60 SER A 4 +END diff --git a/4AA-large/val/NYKD-traj-arrays.npz b/4AA-large/val/NYKD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f5598368776d185ca00e5c8a64e351c86bbd2180 --- /dev/null +++ b/4AA-large/val/NYKD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b6552d2770cef2975b1ea77dd69396b676e735c75905b3ee1c9ce66fde609541 +size 1207659656 diff --git a/4AA-large/val/NYKD-traj-state0.pdb b/4AA-large/val/NYKD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3ef92a984e681254fcf71d69d4c25062cb858e1d --- /dev/null +++ b/4AA-large/val/NYKD-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.502 1.305 0.844 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.632 1.457 -0.980 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 26 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 27 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 28 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 29 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 30 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 31 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 32 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 33 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 34 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 35 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 36 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 49 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 52 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 53 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 54 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 55 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 56 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 57 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 58 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 68 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 69 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 70 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ASP A 4 15.664 9.061 0.077 1.00 0.00 O +TER 73 ASP A 4 +END diff --git a/4AA-large/val/NYKT-traj-arrays.npz b/4AA-large/val/NYKT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..96f0684e8f141a7dc5fcd05cdc01d63efcfcdbf3 --- /dev/null +++ b/4AA-large/val/NYKT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:00836d1a54f828506b69152a74bc88fc32ee2a0ec13fbf5b7dcfdc52dc420987 +size 1240756415 diff --git a/4AA-large/val/NYKT-traj-state0.pdb b/4AA-large/val/NYKT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..495d8fe1569145c34cc2ad868bae42ea4ec776a0 --- /dev/null +++ b/4AA-large/val/NYKT-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.477 1.315 0.821 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.661 1.448 -1.001 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 26 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 27 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 28 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 29 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 30 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 31 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 32 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 33 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 34 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 35 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 36 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 49 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 52 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 53 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 54 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 55 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 56 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 57 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 58 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 66 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 67 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 68 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 69 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 70 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 71 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 72 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT THR A 4 15.668 9.042 0.017 1.00 0.00 O +TER 75 THR A 4 +END diff --git a/4AA-large/val/QANA-traj-arrays.npz b/4AA-large/val/QANA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e60c088959d0bf6d1f8e62c49558f3b9725814ca --- /dev/null +++ b/4AA-large/val/QANA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3fc752ac5942609ade10f47e61be9a43fb190de3a5f8c3bad2ce997083929cb5 +size 906938560 diff --git a/4AA-large/val/QANA-traj-state0.pdb b/4AA-large/val/QANA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f66f249daa19be08ab433a693a1bd34a1f55b4fc --- /dev/null +++ b/4AA-large/val/QANA-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.647 1.443 -0.991 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.490 1.303 0.831 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 38 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 39 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 40 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 41 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 42 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 51 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ALA A 4 15.666 9.037 0.007 1.00 0.00 O +TER 55 ALA A 4 +END diff --git a/4AA-large/val/QATL-traj-arrays.npz b/4AA-large/val/QATL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c6614e80ff2d2316753bddbb68113e4a445650a8 --- /dev/null +++ b/4AA-large/val/QATL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1f80bd5ffca5bf69eda715ec26edbebf43719108dcd6704b81ecdb0df8fc66e0 +size 1056959788 diff --git a/4AA-large/val/QATL-traj-state0.pdb b/4AA-large/val/QATL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..630a85d5ed8ec27db246f34f4ab5559a74194caf --- /dev/null +++ b/4AA-large/val/QATL-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.632 1.444 -0.980 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.501 1.298 0.841 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 37 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 38 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 39 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 40 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 41 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 42 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 54 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 55 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 56 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 57 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 58 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 59 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 60 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT LEU A 4 15.666 9.060 0.057 1.00 0.00 O +TER 64 LEU A 4 +END diff --git a/4AA-large/val/QAWK-traj-arrays.npz b/4AA-large/val/QAWK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7d4780fb1106bf99698e314edc8d63cbcaf17b99 --- /dev/null +++ b/4AA-large/val/QAWK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1f457cc1f43d009c5efd692fc7b3b08e308794988e4b1eea9d29ad6ba538d125 +size 1272932581 diff --git a/4AA-large/val/QAWK-traj-state0.pdb b/4AA-large/val/QAWK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..833b9355dbd94de75d5f8042e16abcdb98826c07 --- /dev/null +++ b/4AA-large/val/QAWK-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.654 1.441 -0.995 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.487 1.306 0.829 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 39 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 40 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 41 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 42 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 43 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 44 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 45 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 46 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 47 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 48 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 49 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 50 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 51 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 52 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 68 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 69 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 70 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 71 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 72 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 73 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 74 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT LYS A 4 15.667 9.049 0.062 1.00 0.00 O +TER 77 LYS A 4 +END diff --git a/4AA-large/val/QDCC-traj-arrays.npz b/4AA-large/val/QDCC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..196e04c0d0f00f08f66a5e439ad171e15dbe46a0 --- /dev/null +++ b/4AA-large/val/QDCC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e6adb2ac13423fb771ce16f9614285a87da5434fef34be06da38212c3455fc5a +size 907578858 diff --git a/4AA-large/val/QDCC-traj-state0.pdb b/4AA-large/val/QDCC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aa3b55e6736c7676632e756a91593a924d096ac1 --- /dev/null +++ b/4AA-large/val/QDCC-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.492 1.304 0.834 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.646 1.442 -0.990 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 40 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 41 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 51 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 52 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT CYS A 4 15.665 9.044 0.041 1.00 0.00 O +TER 55 CYS A 4 +END diff --git a/4AA-large/val/QECI-traj-arrays.npz b/4AA-large/val/QECI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..53f69d29389a632d413afaccb28c3c0baf114140 --- /dev/null +++ b/4AA-large/val/QECI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4e6fbb5eec2b2338d0e38eed12901d6acddcf40b8441c28b25baed6fa70eddc5 +size 1091151951 diff --git a/4AA-large/val/QECI-traj-state0.pdb b/4AA-large/val/QECI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..10bad087786487cc65b5a6002c714982d82968a5 --- /dev/null +++ b/4AA-large/val/QECI-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.652 1.441 -0.994 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.485 1.293 0.823 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 43 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 44 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 51 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 52 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 53 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 54 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 55 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 56 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 57 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 58 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 59 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 60 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 61 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 62 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 63 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ILE A 4 15.666 9.052 0.063 1.00 0.00 O +TER 66 ILE A 4 +END diff --git a/4AA-large/val/QEDQ-traj-arrays.npz b/4AA-large/val/QEDQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..03ebc4803f3dd3eab92510be9dc7b9352834f354 --- /dev/null +++ b/4AA-large/val/QEDQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a60bf972db4e975cda5439532dd4903efc20468d33a8f0c87ca6aef6161da8df +size 1074408599 diff --git a/4AA-large/val/QEDQ-traj-state0.pdb b/4AA-large/val/QEDQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8476f5b76307c81e776c6ef2beccfac688e21e31 --- /dev/null +++ b/4AA-large/val/QEDQ-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.492 1.298 0.832 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.641 1.447 -0.987 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 43 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 44 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 45 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 57 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 58 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 59 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 60 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 61 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 62 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT GLN A 4 15.666 9.056 0.048 1.00 0.00 O +TER 65 GLN A 4 +END diff --git a/4AA-large/val/QFTD-traj-arrays.npz b/4AA-large/val/QFTD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..91b8e37003499bd38c86d9d5577e2b1f9a762e06 --- /dev/null +++ b/4AA-large/val/QFTD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:534554f9dafc655d3ac17018a7fd007ce81554040310be7dace95788aa2e8143 +size 1107642570 diff --git a/4AA-large/val/QFTD-traj-state0.pdb b/4AA-large/val/QFTD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fc3e5889492963881b8918f07efd3909a149335e --- /dev/null +++ b/4AA-large/val/QFTD-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.490 1.302 0.832 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.646 1.446 -0.990 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 29 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 30 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 31 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 32 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 33 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 34 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 35 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 36 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 37 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 38 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 46 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 47 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 48 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 49 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 50 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 51 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 52 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 62 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 63 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 64 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT ASP A 4 15.663 9.058 0.098 1.00 0.00 O +TER 67 ASP A 4 +END diff --git a/4AA-large/val/QGKD-traj-arrays.npz b/4AA-large/val/QGKD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..197a7b6ab0dd8469b43aec3f849231fd51255120 --- /dev/null +++ b/4AA-large/val/QGKD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5ded736c492e495e8ef14f1700454dcdc4648c69b3d06b10bf789d1441881032 +size 1023460269 diff --git a/4AA-large/val/QGKD-traj-state0.pdb b/4AA-large/val/QGKD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b2976dd4ab4b27479a270fc8a00d18cb61ab2551 --- /dev/null +++ b/4AA-large/val/QGKD-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.488 1.304 0.830 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.649 1.444 -0.992 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N LYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H LYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA LYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA LYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB LYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 34 CG LYS A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 37 CD LYS A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 40 CE LYS A 3 10.681 11.050 2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 3 11.763 10.916 2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 3 10.374 11.585 1.491 1.00 0.00 H +ATOM 43 NZ LYS A 3 10.293 11.824 3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 3 10.578 11.328 4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 3 10.744 12.727 3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 3 9.291 11.948 3.585 1.00 0.00 H +ATOM 47 C LYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 48 O LYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 49 N ASP A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 50 H ASP A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 51 CA ASP A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 52 HA ASP A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 53 CB ASP A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 54 HB2 ASP A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 55 HB3 ASP A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 56 CG ASP A 4 15.867 7.088 -1.195 1.00 0.00 C +ATOM 57 OD1 ASP A 4 16.455 6.133 -0.620 1.00 0.00 O +ATOM 58 OD2 ASP A 4 16.431 8.074 -1.741 1.00 0.00 O +ATOM 59 C ASP A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 60 O ASP A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 61 OXT ASP A 4 15.600 9.157 0.077 1.00 0.00 O +TER 62 ASP A 4 +END diff --git a/4AA-large/val/QGPV-traj-arrays.npz b/4AA-large/val/QGPV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a48877cf1d1383e4cbd49ff2919df7019309ef1e --- /dev/null +++ b/4AA-large/val/QGPV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d0a2dd955504dc34551cd876828f292e6fdb7a871920a20c4b428877b3c010f9 +size 957753887 diff --git a/4AA-large/val/QGPV-traj-state0.pdb b/4AA-large/val/QGPV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d569df53744b6e9d80e6c180652e5ba92c7dbd85 --- /dev/null +++ b/4AA-large/val/QGPV-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.488 1.304 0.829 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.650 1.443 -0.993 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 N PRO A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 CD PRO A 3 10.397 4.262 0.000 1.00 0.00 C +ATOM 29 HD2 PRO A 3 10.493 3.875 -1.014 1.00 0.00 H +ATOM 30 HD3 PRO A 3 9.995 3.484 0.649 1.00 0.00 H +ATOM 31 CG PRO A 3 11.682 4.834 0.522 1.00 0.00 C +ATOM 32 HG2 PRO A 3 12.516 4.384 -0.016 1.00 0.00 H +ATOM 33 HG3 PRO A 3 11.780 4.620 1.586 1.00 0.00 H +ATOM 34 CB PRO A 3 11.606 6.322 0.276 1.00 0.00 C +ATOM 35 HB2 PRO A 3 12.224 6.575 -0.586 1.00 0.00 H +ATOM 36 HB3 PRO A 3 11.974 6.851 1.155 1.00 0.00 H +ATOM 37 CA PRO A 3 10.127 6.717 0.000 1.00 0.00 C +ATOM 38 HA PRO A 3 9.853 7.290 0.886 1.00 0.00 H +ATOM 39 C PRO A 3 9.753 7.503 -1.248 1.00 0.00 C +ATOM 40 O PRO A 3 8.960 7.039 -2.064 1.00 0.00 O +ATOM 41 N VAL A 4 10.329 8.699 -1.396 1.00 0.00 N +ATOM 42 H VAL A 4 10.975 9.038 -0.698 1.00 0.00 H +ATOM 43 CA VAL A 4 10.055 9.544 -2.541 1.00 0.00 C +ATOM 44 HA VAL A 4 10.340 9.021 -3.455 1.00 0.00 H +ATOM 45 CB VAL A 4 8.574 9.896 -2.622 1.00 0.00 C +ATOM 46 HB VAL A 4 7.987 8.982 -2.716 1.00 0.00 H +ATOM 47 CG1 VAL A 4 8.158 10.640 -1.357 1.00 0.00 C +ATOM 48 HG11 VAL A 4 8.745 11.554 -1.264 1.00 0.00 H +ATOM 49 HG12 VAL A 4 7.100 10.892 -1.415 1.00 0.00 H +ATOM 50 HG13 VAL A 4 8.334 10.005 -0.488 1.00 0.00 H +ATOM 51 CG2 VAL A 4 8.328 10.784 -3.838 1.00 0.00 C +ATOM 52 HG21 VAL A 4 8.625 10.253 -4.742 1.00 0.00 H +ATOM 53 HG22 VAL A 4 7.270 11.036 -3.896 1.00 0.00 H +ATOM 54 HG23 VAL A 4 8.915 11.698 -3.745 1.00 0.00 H +ATOM 55 C VAL A 4 10.840 10.846 -2.461 1.00 0.00 C +ATOM 56 O VAL A 4 11.586 11.067 -1.510 1.00 0.00 O +ATOM 57 OXT VAL A 4 10.615 11.536 -3.527 1.00 0.00 O +TER 58 VAL A 4 +END diff --git a/4AA-large/val/QKLD-traj-arrays.npz b/4AA-large/val/QKLD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0c15b54e664e8448dd8e1fd23386f1739c3b7b08 --- /dev/null +++ b/4AA-large/val/QKLD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9dcd670374fcb307b44b3dc1efb5380f8c2221283bcec401b1136c358d7dd90d +size 1221787288 diff --git a/4AA-large/val/QKLD-traj-state0.pdb b/4AA-large/val/QKLD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c08cc707f476fecdab22b272234f5d5564a29845 --- /dev/null +++ b/4AA-large/val/QKLD-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.478 1.300 0.818 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.665 1.439 -1.002 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 36 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 40 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 52 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 53 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 54 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 55 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 56 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 57 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 58 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 59 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 69 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 70 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 71 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT ASP A 4 15.663 9.062 0.089 1.00 0.00 O +TER 74 ASP A 4 +END diff --git a/4AA-large/val/QPFG-traj-arrays.npz b/4AA-large/val/QPFG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6387a43a7fa538f25e6be6eac4f7ff74df7ebe14 --- /dev/null +++ b/4AA-large/val/QPFG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4d3dcf289f0eaf70629e3d631880686f6c9fe11f7127bc93784cf8c61ae1c299 +size 1025050891 diff --git a/4AA-large/val/QPFG-traj-state0.pdb b/4AA-large/val/QPFG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5de8d7e65f1a97b91cb9e97375949d268616b6e9 --- /dev/null +++ b/4AA-large/val/QPFG-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.486 1.299 0.826 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.650 1.437 -0.992 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 22 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 23 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 24 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 25 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 26 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 27 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 28 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 29 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 30 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 31 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 32 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 33 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 34 N PHE A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 35 H PHE A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 36 CA PHE A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 37 HA PHE A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 38 CB PHE A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 39 HB2 PHE A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 40 HB3 PHE A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 41 CG PHE A 3 10.461 0.333 3.787 1.00 0.00 C +ATOM 42 CD1 PHE A 3 10.232 -1.037 3.962 1.00 0.00 C +ATOM 43 HD1 PHE A 3 9.601 -1.579 3.258 1.00 0.00 H +ATOM 44 CE1 PHE A 3 10.813 -1.712 5.043 1.00 0.00 C +ATOM 45 HE1 PHE A 3 10.635 -2.778 5.179 1.00 0.00 H +ATOM 46 CZ PHE A 3 11.624 -1.016 5.948 1.00 0.00 C +ATOM 47 HZ PHE A 3 12.077 -1.541 6.789 1.00 0.00 H +ATOM 48 CE2 PHE A 3 11.853 0.354 5.773 1.00 0.00 C +ATOM 49 HE2 PHE A 3 12.484 0.895 6.477 1.00 0.00 H +ATOM 50 CD2 PHE A 3 11.271 1.028 4.693 1.00 0.00 C +ATOM 51 HD2 PHE A 3 11.449 2.095 4.556 1.00 0.00 H +ATOM 52 C PHE A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 53 O PHE A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 54 N GLY A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 55 H GLY A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 56 CA GLY A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 57 HA2 GLY A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 58 HA3 GLY A 4 14.137 3.275 3.509 1.00 0.00 H +ATOM 59 C GLY A 4 14.351 1.549 4.759 1.00 0.00 C +ATOM 60 O GLY A 4 13.577 1.040 5.566 1.00 0.00 O +ATOM 61 OXT GLY A 4 15.632 1.674 4.761 1.00 0.00 O +TER 62 GLY A 4 +END diff --git a/4AA-large/val/QSTI-traj-arrays.npz b/4AA-large/val/QSTI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ca6de84448a45ae2039bf0985fe12c0467ff06cf --- /dev/null +++ b/4AA-large/val/QSTI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:adcbf9774323b8217322e4f2422220ff5f9b93cddd8bb853f8b8d322fdd7247f +size 1074175226 diff --git a/4AA-large/val/QSTI-traj-state0.pdb b/4AA-large/val/QSTI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9b7f71fb6375a52d265f779e28a08c860f6ff7a7 --- /dev/null +++ b/4AA-large/val/QSTI-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.649 1.443 -0.992 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.493 1.306 0.835 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 28 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 29 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 37 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 38 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 39 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 40 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 41 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 42 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 43 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 50 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 51 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 52 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 53 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 54 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 55 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 56 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 57 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 58 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 59 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 60 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 61 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 62 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT ILE A 4 15.666 9.050 0.069 1.00 0.00 O +TER 65 ILE A 4 +END diff --git a/4AA-large/val/QTTT-traj-arrays.npz b/4AA-large/val/QTTT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c63d999bd9c5f360d6b25ea9315a488f6b3bb6ef --- /dev/null +++ b/4AA-large/val/QTTT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9274fe048c02e540b03b337be25d0017486b6d5dce647f72ac5c89ba38558502 +size 1040967399 diff --git a/4AA-large/val/QTTT-traj-state0.pdb b/4AA-large/val/QTTT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8330821786e1b02fbfdc1e3bed23f9d8a20108fe --- /dev/null +++ b/4AA-large/val/QTTT-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 3.268 -5.037 -2.778 1.00 0.00 H +ATOM 3 H3 GLN A 1 1.533 7.613 3.328 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 27 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 28 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 29 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 30 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 31 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 32 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 40 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 41 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 42 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 43 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 44 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 45 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 46 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 54 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 55 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 56 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 57 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 58 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 59 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 60 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT THR A 4 15.667 9.039 0.036 1.00 0.00 O +TER 63 THR A 4 +END diff --git a/4AA-large/val/QVVK-traj-arrays.npz b/4AA-large/val/QVVK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bacffef605d6e188d67de70e59f97a447a05534d --- /dev/null +++ b/4AA-large/val/QVVK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3175a4da7809088b18e7e3a5c692e70ff094934fc3bd64f7c1e582998b8fd254 +size 1240700199 diff --git a/4AA-large/val/QVVK-traj-state0.pdb b/4AA-large/val/QVVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..18aea3602fc29f362e684ea0f07db70198859f8f --- /dev/null +++ b/4AA-large/val/QVVK-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.493 1.307 0.836 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.637 1.441 -0.983 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 43 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 44 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 45 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 46 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 49 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 66 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 67 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 68 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 69 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 70 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 71 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 72 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT LYS A 4 15.665 9.051 0.058 1.00 0.00 O +TER 75 LYS A 4 +END diff --git a/4AA-large/val/RAHW-traj-arrays.npz b/4AA-large/val/RAHW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..133b7aa6ca71c8752dc651479179f7736fd3bc2d --- /dev/null +++ b/4AA-large/val/RAHW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:11d44e2fcb25ecb92032492da93d09f1e693756dfb5ce5746e4edf799aea53c6 +size 1302822747 diff --git a/4AA-large/val/RAHW-traj-state0.pdb b/4AA-large/val/RAHW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9d3fcafb71a11482da9fbcd8c11a3d0ad61bfece --- /dev/null +++ b/4AA-large/val/RAHW-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.647 1.442 -0.991 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.491 1.301 0.832 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 33 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 34 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 35 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 45 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 46 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 47 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 48 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 49 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 50 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 51 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 52 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 62 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 63 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 64 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 65 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 66 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 67 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 68 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 69 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 70 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 71 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 72 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 73 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 74 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 75 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 76 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT TRP A 4 15.656 9.069 -0.001 1.00 0.00 O +TER 79 TRP A 4 +END diff --git a/4AA-large/val/RANI-traj-arrays.npz b/4AA-large/val/RANI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3b56d44ad25339b0118d9f21a2fbec29f6e32ce1 --- /dev/null +++ b/4AA-large/val/RANI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e3de67d129ba9d9fce0051852337e67429f31e3abd267d5cbb989bf12e2121bb +size 1172699851 diff --git a/4AA-large/val/RANI-traj-state0.pdb b/4AA-large/val/RANI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f2597a8e748711f27d9747e8b6575fec81e6edda --- /dev/null +++ b/4AA-large/val/RANI-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.487 1.300 0.827 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.643 1.439 -0.988 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 33 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 34 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 35 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 45 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 46 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 47 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 48 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 49 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 56 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 57 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 58 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 59 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 60 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 61 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 62 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 63 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 64 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 65 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 66 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 67 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 68 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ILE A 4 15.667 9.056 0.056 1.00 0.00 O +TER 71 ILE A 4 +END diff --git a/4AA-large/val/RDDT-traj-arrays.npz b/4AA-large/val/RDDT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0acfd67cacea3f0d49807ac4f50cbb6c50b025c5 --- /dev/null +++ b/4AA-large/val/RDDT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f60e5dade608d3c962e8c4a643b1d8ff1ec47e2b1fea18cfe3e142d6a88c5656 +size 1087728321 diff --git a/4AA-large/val/RDDT-traj-state0.pdb b/4AA-large/val/RDDT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0596f4ef0a784e0387c1dab47531d6421027477d --- /dev/null +++ b/4AA-large/val/RDDT-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.489 1.306 0.831 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.651 1.443 -0.993 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 35 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 36 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 37 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 47 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 48 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 49 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 57 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 58 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 59 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 60 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 61 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 62 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 63 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT THR A 4 15.667 9.044 0.020 1.00 0.00 O +TER 66 THR A 4 +END diff --git a/4AA-large/val/RFAA-traj-arrays.npz b/4AA-large/val/RFAA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3bfba66fc8744f48d1f96975c8733e223f45986a --- /dev/null +++ b/4AA-large/val/RFAA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b660effd27c66dd02870ed058024142c8bfcb033a93a848357f51b2990f55448 +size 1124170854 diff --git a/4AA-large/val/RFAA-traj-state0.pdb b/4AA-large/val/RFAA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf6c1a6655cb0c084586ca8fae1ab58ad1c3afad --- /dev/null +++ b/4AA-large/val/RFAA-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.648 1.444 -0.991 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.490 1.300 0.830 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 36 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 37 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 38 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 39 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 40 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 41 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 42 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 43 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 44 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 45 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 54 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 55 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 64 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ALA A 4 15.666 9.032 0.021 1.00 0.00 O +TER 68 ALA A 4 +END diff --git a/4AA-large/val/RGGF-traj-arrays.npz b/4AA-large/val/RGGF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dee1151c1e0bd65128eff0c5ee797eb5aca3890c --- /dev/null +++ b/4AA-large/val/RGGF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e7cef58d339943de9f4ccd0a18bb225fc7cc7f3bfcc1aaf72cc9f23a30d7d38 +size 1023241421 diff --git a/4AA-large/val/RGGF-traj-state0.pdb b/4AA-large/val/RGGF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a8783220c77a8987820ae108b5436c9968b982ab --- /dev/null +++ b/4AA-large/val/RGGF-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.486 1.300 0.826 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.654 1.442 -0.995 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 32 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 33 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 34 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 35 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 36 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 39 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 40 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 41 N PHE A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 42 H PHE A 4 11.871 8.599 0.000 1.00 0.00 H +ATOM 43 CA PHE A 4 13.796 7.708 0.000 1.00 0.00 C +ATOM 44 HA PHE A 4 14.160 7.194 0.890 1.00 0.00 H +ATOM 45 CB PHE A 4 14.345 6.996 -1.232 1.00 0.00 C +ATOM 46 HB2 PHE A 4 13.997 5.964 -1.241 1.00 0.00 H +ATOM 47 HB3 PHE A 4 13.997 7.505 -2.131 1.00 0.00 H +ATOM 48 CG PHE A 4 15.852 6.945 -1.321 1.00 0.00 C +ATOM 49 CD1 PHE A 4 16.467 6.316 -2.410 1.00 0.00 C +ATOM 50 HD1 PHE A 4 15.860 5.864 -3.193 1.00 0.00 H +ATOM 51 CE1 PHE A 4 17.864 6.269 -2.492 1.00 0.00 C +ATOM 52 HE1 PHE A 4 18.344 5.779 -3.340 1.00 0.00 H +ATOM 53 CZ PHE A 4 18.645 6.850 -1.486 1.00 0.00 C +ATOM 54 HZ PHE A 4 19.733 6.813 -1.550 1.00 0.00 H +ATOM 55 CE2 PHE A 4 18.029 7.478 -0.397 1.00 0.00 C +ATOM 56 HE2 PHE A 4 18.637 7.931 0.386 1.00 0.00 H +ATOM 57 CD2 PHE A 4 16.632 7.526 -0.315 1.00 0.00 C +ATOM 58 HD2 PHE A 4 16.153 8.015 0.533 1.00 0.00 H +ATOM 59 C PHE A 4 14.344 9.128 0.000 1.00 0.00 C +ATOM 60 O PHE A 4 13.581 10.091 0.000 1.00 0.00 O +ATOM 61 OXT PHE A 4 15.626 9.091 0.080 1.00 0.00 O +TER 62 PHE A 4 +END diff --git a/4AA-large/val/RKGR-traj-arrays.npz b/4AA-large/val/RKGR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2e95cad2a94b5715fa7b1de72bcb5e22d874512a --- /dev/null +++ b/4AA-large/val/RKGR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b2dad5ac050cb0aea3caba2ddcc7a89e61528c6d4ce547a9c796e238a47fa689 +size 1341162692 diff --git a/4AA-large/val/RKGR-traj-state0.pdb b/4AA-large/val/RKGR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7608bb15625bc6c0b68c9d0762c63970379f46f5 --- /dev/null +++ b/4AA-large/val/RKGR-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.645 1.442 -0.989 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.489 1.302 0.830 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 43 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 47 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 51 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 52 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 53 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 54 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 55 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 56 N ARG A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 57 H ARG A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 58 CA ARG A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 59 HA ARG A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 60 CB ARG A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 61 HB2 ARG A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 62 HB3 ARG A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 63 CG ARG A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 64 HG2 ARG A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 65 HG3 ARG A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 66 CD ARG A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 67 HD2 ARG A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 68 HD3 ARG A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 69 NE ARG A 4 17.928 6.182 -2.425 1.00 0.00 N +ATOM 70 HE ARG A 4 18.414 6.621 -1.655 1.00 0.00 H +ATOM 71 CZ ARG A 4 18.647 5.617 -3.389 1.00 0.00 C +ATOM 72 NH1 ARG A 4 18.080 5.020 -4.434 1.00 0.00 N +ATOM 73 HH11 ARG A 4 17.073 4.989 -4.509 1.00 0.00 H +ATOM 74 HH12 ARG A 4 18.659 4.601 -5.148 1.00 0.00 H +ATOM 75 NH2 ARG A 4 19.973 5.659 -3.287 1.00 0.00 N +ATOM 76 HH21 ARG A 4 20.400 6.113 -2.492 1.00 0.00 H +ATOM 77 HH22 ARG A 4 20.545 5.238 -4.004 1.00 0.00 H +ATOM 78 C ARG A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 79 O ARG A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 80 OXT ARG A 4 15.693 8.981 0.065 1.00 0.00 O +TER 81 ARG A 4 +END diff --git a/4AA-large/val/RKNT-traj-arrays.npz b/4AA-large/val/RKNT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e60cfe1df302bd6d24402417f18525d3ad79714a --- /dev/null +++ b/4AA-large/val/RKNT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fdc3fb16dbeea7220b2e8c570a6fcca5d79545498f553dbb9e4feffed863cfad +size 1290112508 diff --git a/4AA-large/val/RKNT-traj-state0.pdb b/4AA-large/val/RKNT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0c6a54cad908072d1c5f05a87e1236c46402f174 --- /dev/null +++ b/4AA-large/val/RKNT-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.488 1.307 0.830 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.648 1.439 -0.990 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 43 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 47 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 51 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 52 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 53 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 54 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 55 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 56 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 57 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 58 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 59 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 60 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 61 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 69 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 70 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 71 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 72 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 73 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 74 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 75 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT THR A 4 15.667 9.045 0.024 1.00 0.00 O +TER 78 THR A 4 +END diff --git a/4AA-large/val/RLGS-traj-arrays.npz b/4AA-large/val/RLGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3fcd0c445189f3a5eec59681967256fbcd17ceb6 --- /dev/null +++ b/4AA-large/val/RLGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cc5c4470615413af49dc2fb48be30bfb7560e39ea9f2b9dd535f48ee46746a36 +size 1073730158 diff --git a/4AA-large/val/RLGS-traj-state0.pdb b/4AA-large/val/RLGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fa2f73e96c52ffcde52acc4466d23ac062d37822 --- /dev/null +++ b/4AA-large/val/RLGS-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.472 1.307 0.814 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.668 1.441 -1.005 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 44 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 51 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 52 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 53 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 54 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 55 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 56 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 57 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 58 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 59 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 60 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 61 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 62 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 63 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 64 OXT SER A 4 15.694 8.978 0.052 1.00 0.00 O +TER 65 SER A 4 +END diff --git a/4AA-large/val/RNVK-traj-arrays.npz b/4AA-large/val/RNVK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3e640acca12b08301445817610f7009ca490c6d6 --- /dev/null +++ b/4AA-large/val/RNVK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f3bd92b1a50d65fa71c48b53444d9c407b5b02814051dc4c9f6d246b51ffb81a +size 1323450040 diff --git a/4AA-large/val/RNVK-traj-state0.pdb b/4AA-large/val/RNVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb633f50d04f21e462210faa3b63890b2e0b0db2 --- /dev/null +++ b/4AA-large/val/RNVK-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.648 1.442 -0.991 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.490 1.302 0.831 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 35 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 36 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 37 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 38 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 39 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 48 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 49 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 50 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 51 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 52 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 53 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 54 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 55 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 65 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 66 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 67 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 68 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 70 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 71 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 72 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 73 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 74 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 75 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 76 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 77 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT LYS A 4 15.666 9.051 0.058 1.00 0.00 O +TER 80 LYS A 4 +END diff --git a/4AA-large/val/RQSF-traj-arrays.npz b/4AA-large/val/RQSF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f3e741e185c066e671e0d88a610a24003e965a53 --- /dev/null +++ b/4AA-large/val/RQSF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2334581c4ba465d2b67020352955fbc094df0ed294f2b78cfa56fa8ceb2464f9 +size 1256947467 diff --git a/4AA-large/val/RQSF-traj-state0.pdb b/4AA-large/val/RQSF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1d65db4def2e951b289805ce5204228992992ab2 --- /dev/null +++ b/4AA-large/val/RQSF-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.648 1.443 -0.991 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.490 1.298 0.830 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 38 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 39 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 40 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 41 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 42 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 52 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 53 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 63 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 64 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 65 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 66 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 67 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 68 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 69 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 70 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 71 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 72 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 73 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT PHE A 4 15.661 9.063 0.075 1.00 0.00 O +TER 76 PHE A 4 +END diff --git a/4AA-large/val/RREP-traj-arrays.npz b/4AA-large/val/RREP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf013913329bf5ce79b992ba6ffb24164dc9d7d1 --- /dev/null +++ b/4AA-large/val/RREP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2cb4123c47184455da662c118941a6fba00e6a0af903cb42513e8c6958468077 +size 1337436127 diff --git a/4AA-large/val/RREP-traj-state0.pdb b/4AA-large/val/RREP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ee981b3dda1b0c6637237e94b907b1f8f3f9303a --- /dev/null +++ b/4AA-large/val/RREP-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.646 1.446 -0.990 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.491 1.301 0.832 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 41 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 42 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 43 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 44 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 45 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 46 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 47 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 48 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 49 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 50 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 51 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 52 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 53 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 54 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 55 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 56 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 57 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 58 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 59 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 60 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 61 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 62 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 63 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 64 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 65 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 66 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 67 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 68 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 69 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 70 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 71 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 72 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 73 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 74 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 75 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 76 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 77 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 78 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 79 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 80 OXT PRO A 4 15.666 7.080 1.226 1.00 0.00 O +TER 81 PRO A 4 +END diff --git a/4AA-large/val/RRTQ-traj-arrays.npz b/4AA-large/val/RRTQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2c91bb6252ec4aa208aee75779ab0e20b695d7ad --- /dev/null +++ b/4AA-large/val/RRTQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:613cdb50392cdb47e1ee28103c11bfacf5a877fdcb1c019fbac2cf1b1ab9d51e +size 1374459333 diff --git a/4AA-large/val/RRTQ-traj-state0.pdb b/4AA-large/val/RRTQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9df55af3515d662f0e0c4142f533b9c75604ae65 --- /dev/null +++ b/4AA-large/val/RRTQ-traj-state0.pdb @@ -0,0 +1,85 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.644 1.433 -0.987 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.492 1.302 0.833 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 41 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 42 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 43 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 44 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 45 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 46 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 47 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 48 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 49 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 50 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 51 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 52 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 53 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 54 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 55 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 56 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 57 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 58 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 59 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 60 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 61 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 62 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 63 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 64 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 65 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 66 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 67 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 68 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 69 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 70 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 71 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 72 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 73 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 74 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 75 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 76 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 77 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 78 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 79 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 80 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 81 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 82 OXT GLN A 4 15.665 9.050 0.065 1.00 0.00 O +TER 83 GLN A 4 +END diff --git a/4AA-large/val/RSCR-traj-arrays.npz b/4AA-large/val/RSCR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..01830cf09a6925a2b8c292d709cd23baf443f89b --- /dev/null +++ b/4AA-large/val/RSCR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f412be14bb4c1fc8fc6e0768a52244f416a834cbce763670c9e705ef8509534c +size 1223481164 diff --git a/4AA-large/val/RSCR-traj-state0.pdb b/4AA-large/val/RSCR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d0d720104e5477bfc52c8d4b2ad69b31abf82a03 --- /dev/null +++ b/4AA-large/val/RSCR-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.490 1.307 0.832 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.647 1.432 -0.989 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 35 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 36 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 46 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 47 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 62 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 63 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 64 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 65 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 66 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 67 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 68 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 69 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 70 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 71 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT ARG A 4 15.665 9.051 0.057 1.00 0.00 O +TER 74 ARG A 4 +END diff --git a/4AA-large/val/RSFF-traj-arrays.npz b/4AA-large/val/RSFF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a6b5729ee33247208c0f8c5c1e14d93602397a34 --- /dev/null +++ b/4AA-large/val/RSFF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:138ce81426bcb25eca202115465a095ca059c166efb68e5a153b40674d9cefa4 +size 1303231396 diff --git a/4AA-large/val/RSFF-traj-state0.pdb b/4AA-large/val/RSFF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..72d19238b0694f92dd14920842bd4aaa6963c7a4 --- /dev/null +++ b/4AA-large/val/RSFF-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.487 1.296 0.826 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.652 1.441 -0.994 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 35 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 36 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 46 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 47 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 48 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 49 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 50 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 51 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 52 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 53 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 54 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 55 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 56 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 66 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 67 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 68 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 69 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 70 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 71 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 72 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 73 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 74 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 75 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 76 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT PHE A 4 15.663 9.065 0.038 1.00 0.00 O +TER 79 PHE A 4 +END diff --git a/4AA-large/val/RSSV-traj-arrays.npz b/4AA-large/val/RSSV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..45182fca94cbe917abf48d96c1c7c195aedb8412 --- /dev/null +++ b/4AA-large/val/RSSV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c24bb7433a566907785a2f0d3853bcd443af353e366b9e3ffab80712eb2c89ca +size 1089700859 diff --git a/4AA-large/val/RSSV-traj-state0.pdb b/4AA-large/val/RSSV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7f5e04f01f99f8ef0888035e3d551b8ba8c89c62 --- /dev/null +++ b/4AA-large/val/RSSV-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.646 1.449 -0.990 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.487 1.296 0.826 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 35 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 36 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 46 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 47 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 56 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 57 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 58 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 59 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 62 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT VAL A 4 15.666 9.050 0.058 1.00 0.00 O +TER 66 VAL A 4 +END diff --git a/4AA-large/val/RTKQ-traj-arrays.npz b/4AA-large/val/RTKQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5fbb89fed1294432905a9ead21388c53afb41967 --- /dev/null +++ b/4AA-large/val/RTKQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:077ffe89e97ab27c0f858d0d27c552ab50b17fcd8ecf86331f84ee138c02875f +size 1339631286 diff --git a/4AA-large/val/RTKQ-traj-state0.pdb b/4AA-large/val/RTKQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d0bc4072aca47e432cab74cbec0aa8c5455ae613 --- /dev/null +++ b/4AA-large/val/RTKQ-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.634 1.441 -0.982 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.495 1.300 0.835 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 33 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 34 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 35 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 36 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 37 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 38 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 39 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 55 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 56 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 57 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 58 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 59 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 60 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 61 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 71 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 72 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 73 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 74 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 75 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 76 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 77 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 78 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT GLN A 4 15.666 9.052 0.045 1.00 0.00 O +TER 81 GLN A 4 +END diff --git a/4AA-large/val/RTTR-traj-arrays.npz b/4AA-large/val/RTTR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf75d5be31530c92ec66eb7e02bb8b3569763505 --- /dev/null +++ b/4AA-large/val/RTTR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eed3db4da9084a8578b6d41bf9d7737df493655024f908df0943ec86e7400f0a +size 1323584886 diff --git a/4AA-large/val/RTTR-traj-state0.pdb b/4AA-large/val/RTTR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bf3f9ba3a4954b41266ef297e50ee30e15a3caa0 --- /dev/null +++ b/4AA-large/val/RTTR-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.635 1.441 -0.982 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.497 1.303 0.838 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 33 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 34 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 35 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 36 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 37 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 38 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 39 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 47 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 48 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 49 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 50 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 51 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 52 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 53 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 63 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 65 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 67 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 68 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 69 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 70 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 71 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 72 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 73 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 74 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 75 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 76 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 77 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT ARG A 4 15.665 9.049 0.063 1.00 0.00 O +TER 80 ARG A 4 +END diff --git a/4AA-large/val/RVGM-traj-arrays.npz b/4AA-large/val/RVGM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cb671bb8138af0552c36e683e5d9c5d19a34cd91 --- /dev/null +++ b/4AA-large/val/RVGM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6be638814cd698e913bff75e1f9b78117bbd98382750e02a5baa2c84b9c7616e +size 1123787754 diff --git a/4AA-large/val/RVGM-traj-state0.pdb b/4AA-large/val/RVGM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6376145e35fd49f278ea6c5dc22b7a50be43fa3e --- /dev/null +++ b/4AA-large/val/RVGM-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.639 1.440 -0.985 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.491 1.300 0.832 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 41 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 48 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 49 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 50 N MET A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 51 H MET A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 52 CA MET A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 53 HA MET A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 54 CB MET A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 55 HB2 MET A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 56 HB3 MET A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 57 CG MET A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 58 HG2 MET A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 59 HG3 MET A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 60 SD MET A 4 16.565 6.068 -2.652 1.00 0.00 S +ATOM 61 CE MET A 4 18.310 6.226 -2.341 1.00 0.00 C +ATOM 62 HE1 MET A 4 18.557 5.741 -1.397 1.00 0.00 H +ATOM 63 HE2 MET A 4 18.868 5.753 -3.149 1.00 0.00 H +ATOM 64 HE3 MET A 4 18.576 7.282 -2.287 1.00 0.00 H +ATOM 65 C MET A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 66 O MET A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 67 OXT MET A 4 15.694 8.979 0.060 1.00 0.00 O +TER 68 MET A 4 +END diff --git a/4AA-large/val/RVRD-traj-arrays.npz b/4AA-large/val/RVRD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..43985a081fa54633be0e3d030cf6657908c1f8cd --- /dev/null +++ b/4AA-large/val/RVRD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:12868dd5bf2a0092dfc4879830ae83298a3d2cc261ff60a3ab470d39ae2ca5b4 +size 1319198184 diff --git a/4AA-large/val/RVRD-traj-state0.pdb b/4AA-large/val/RVRD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..930a3141f65bdd42828a818d2db1b5e12f9718ac --- /dev/null +++ b/4AA-large/val/RVRD-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.489 1.300 0.830 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.643 1.443 -0.988 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 41 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 51 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 53 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 54 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 55 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 57 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 58 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 59 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 60 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 61 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 62 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 63 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 64 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 65 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 66 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 67 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 68 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 69 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 70 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 71 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 72 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 73 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 74 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 75 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 76 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 77 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT ASP A 4 15.664 9.059 0.074 1.00 0.00 O +TER 80 ASP A 4 +END diff --git a/4AA-large/val/SADE-traj-arrays.npz b/4AA-large/val/SADE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..664adb0628b4f987a283d95fffe94595cfa0604e --- /dev/null +++ b/4AA-large/val/SADE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4d3955c359127dd65759bca949d0ff991cc13d5c909a6300ef78e4451b15f10e +size 857319014 diff --git a/4AA-large/val/SADE-traj-state0.pdb b/4AA-large/val/SADE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dcf040861386ded1301a808c4cc27ec98edef73a --- /dev/null +++ b/4AA-large/val/SADE-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.312 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.646 1.445 -0.990 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 32 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 33 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 34 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 35 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 36 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 37 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 38 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 39 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 40 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 41 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 42 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 43 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 44 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 45 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 46 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 47 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 48 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 49 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 50 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 51 OXT GLU A 4 15.666 9.056 0.049 1.00 0.00 O +TER 52 GLU A 4 +END diff --git a/4AA-large/val/SAGA-traj-arrays.npz b/4AA-large/val/SAGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bf7a518c6466d4f5afb0a17e788f367804012f56 --- /dev/null +++ b/4AA-large/val/SAGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aad7fe7144cd555942583f08cba7ae8f089ccec3432e94b79067a00a22ebf5dd +size 691301127 diff --git a/4AA-large/val/SAGA-traj-state0.pdb b/4AA-large/val/SAGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f83fb8a7ba0a38d6c15020592359f463c48cfb31 --- /dev/null +++ b/4AA-large/val/SAGA-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.311 0.838 1.00 0.00 H +ATOM 3 H3 SER A 1 2.644 1.448 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 29 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 30 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 31 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 32 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 33 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 34 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 35 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 36 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 37 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 38 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 39 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 40 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 41 OXT ALA A 4 15.694 8.962 0.022 1.00 0.00 O +TER 42 ALA A 4 +END diff --git a/4AA-large/val/SAIK-traj-arrays.npz b/4AA-large/val/SAIK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..873e0fb2c25cccab8c9f082dc91fb35efe01c01e --- /dev/null +++ b/4AA-large/val/SAIK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7fa0c3d897d17f759181b4ef65a407aa6496fcbfedbe9e8ec8ca7ef09d52394d +size 1090430188 diff --git a/4AA-large/val/SAIK-traj-state0.pdb b/4AA-large/val/SAIK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9bd1888bd4ea749e0e0c8d7a60b1267f7cc04c57 --- /dev/null +++ b/4AA-large/val/SAIK-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.492 1.313 0.836 1.00 0.00 H +ATOM 3 H3 SER A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 29 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 30 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 31 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 32 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 33 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 34 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 35 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 36 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 37 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 38 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 39 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 40 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 41 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 51 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 52 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 53 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 54 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 55 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 56 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 57 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 58 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 59 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 60 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 61 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 62 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 63 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT LYS A 4 15.666 9.051 0.054 1.00 0.00 O +TER 66 LYS A 4 +END diff --git a/4AA-large/val/SAVK-traj-arrays.npz b/4AA-large/val/SAVK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..224594be03bc79fe0a3ca9f7e5e18935de8435ae --- /dev/null +++ b/4AA-large/val/SAVK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6d3d4284dc30d26ba3d3c75a17be86bd1f42aa0d9f2fbb87de3bd6af3fbaba09 +size 1038578561 diff --git a/4AA-large/val/SAVK-traj-state0.pdb b/4AA-large/val/SAVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4478fec1f2a3926c2e743fe4390117ad552b9486 --- /dev/null +++ b/4AA-large/val/SAVK-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.311 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.644 1.449 -0.989 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 31 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 32 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 33 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 34 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 36 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 37 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 48 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 49 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 50 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 51 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 52 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 53 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 54 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 55 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 56 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 57 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 58 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 59 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 60 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT LYS A 4 15.665 9.051 0.058 1.00 0.00 O +TER 63 LYS A 4 +END diff --git a/4AA-large/val/SCQA-traj-arrays.npz b/4AA-large/val/SCQA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d54dd3a9522126acc872d3def9416f6d0a2bca2a --- /dev/null +++ b/4AA-large/val/SCQA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b5f2d27e2292fe69d132516a9dabf8a9065d8be024cb1c980de9ef45226234f7 +size 874106310 diff --git a/4AA-large/val/SCQA-traj-state0.pdb b/4AA-large/val/SCQA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d4e61e2f87da7e84a99d49726d341db32c4d5d4b --- /dev/null +++ b/4AA-large/val/SCQA-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.491 1.311 0.835 1.00 0.00 H +ATOM 3 H3 SER A 1 2.644 1.446 -0.989 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 22 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 23 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 35 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 36 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 37 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 38 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 39 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 40 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 51 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 52 OXT ALA A 4 15.666 9.034 0.002 1.00 0.00 O +TER 53 ALA A 4 +END diff --git a/4AA-large/val/SCWD-traj-arrays.npz b/4AA-large/val/SCWD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..95477eee71204578155d3519170d52f1c39ed511 --- /dev/null +++ b/4AA-large/val/SCWD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7b48ae5c04aa8bd6f1583d3f420a93f217855b04a989557a80e574e24a6436a7 +size 1023553103 diff --git a/4AA-large/val/SCWD-traj-state0.pdb b/4AA-large/val/SCWD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5c330fc7c73b6e3aa2fcd90b8c276590e0801b07 --- /dev/null +++ b/4AA-large/val/SCWD-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.310 0.838 1.00 0.00 H +ATOM 3 H3 SER A 1 2.639 1.457 -0.986 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 22 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 23 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 33 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 34 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 35 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 36 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 37 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 38 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 39 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 40 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 41 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 42 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 43 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 44 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 45 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 46 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 47 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 57 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 58 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 59 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ASP A 4 15.665 9.056 0.097 1.00 0.00 O +TER 62 ASP A 4 +END diff --git a/4AA-large/val/SDRY-traj-arrays.npz b/4AA-large/val/SDRY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a8d450b01282d62b43091f31b0c103808479555f --- /dev/null +++ b/4AA-large/val/SDRY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:575509f5e2dc51473bf5dc5b7e565ade1f0eeb3a1c4a88fbb1ad97507b14691c +size 1189638299 diff --git a/4AA-large/val/SDRY-traj-state0.pdb b/4AA-large/val/SDRY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bc74132a17ef2b0b6195d9880bf07392f9f2d2b3 --- /dev/null +++ b/4AA-large/val/SDRY-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.496 1.312 0.840 1.00 0.00 H +ATOM 3 H3 SER A 1 2.640 1.443 -0.985 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 34 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 35 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 36 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 37 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 38 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 39 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 40 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 41 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 42 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 43 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 44 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 45 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 46 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 47 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 48 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 58 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 59 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 60 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 61 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 62 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 63 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 64 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 65 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 66 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 67 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 68 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 69 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT TYR A 4 15.662 9.066 0.049 1.00 0.00 O +TER 72 TYR A 4 +END diff --git a/4AA-large/val/SDVA-traj-arrays.npz b/4AA-large/val/SDVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c90364a87b946692bf379144b49d1206bf11aedd --- /dev/null +++ b/4AA-large/val/SDVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1a76bb2af23b77f5caf8c339b1ca9d02c7ef76993b9345e4621e1f062397fc4c +size 874601942 diff --git a/4AA-large/val/SDVA-traj-state0.pdb b/4AA-large/val/SDVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..789b37dfc629a57d6f3c63ae42791152170bdb4e --- /dev/null +++ b/4AA-large/val/SDVA-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.647 1.450 -0.991 1.00 0.00 H +ATOM 3 H3 SER A 1 2.490 1.311 0.833 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 33 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 34 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 35 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 36 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 39 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 51 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 52 OXT ALA A 4 15.666 9.033 0.015 1.00 0.00 O +TER 53 ALA A 4 +END diff --git a/4AA-large/val/SDVF-traj-arrays.npz b/4AA-large/val/SDVF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..562c2bfad5a422ab12666a838cc3dbe64eeadd81 --- /dev/null +++ b/4AA-large/val/SDVF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c55f53dfb6fde9b03ae17e8aa330b2a133d2ffbb70beeacbde035a60c0c372c5 +size 1040894825 diff --git a/4AA-large/val/SDVF-traj-state0.pdb b/4AA-large/val/SDVF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..27113a8c29fe32ed0b580ceba11a8ba1faa77a9d --- /dev/null +++ b/4AA-large/val/SDVF-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.642 1.444 -0.987 1.00 0.00 H +ATOM 3 H3 SER A 1 2.495 1.311 0.838 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 33 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 34 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 35 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 36 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 39 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 50 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 51 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 52 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 53 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 54 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 55 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 56 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 57 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 58 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 59 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 60 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT PHE A 4 15.661 9.063 0.074 1.00 0.00 O +TER 63 PHE A 4 +END diff --git a/4AA-large/val/SEGL-traj-arrays.npz b/4AA-large/val/SEGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..36c5585990e3f04e89cfc85ffe51521252a08837 --- /dev/null +++ b/4AA-large/val/SEGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:02e400f726b88f0f2ed742279db951c1c9e29334b6bc8bba690e7f9ffaa5ca01 +size 925175618 diff --git a/4AA-large/val/SEGL-traj-state0.pdb b/4AA-large/val/SEGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..78e395087fe3fd7ad30f291014cc25a90f94265e --- /dev/null +++ b/4AA-large/val/SEGL-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.641 1.452 -0.987 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.312 0.837 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 34 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 35 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 36 N LEU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 37 H LEU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 38 CA LEU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 39 HA LEU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 40 CB LEU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 41 HB2 LEU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 42 HB3 LEU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 43 CG LEU A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 44 HG LEU A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 45 CD1 LEU A 4 16.387 6.200 0.063 1.00 0.00 C +ATOM 46 HD11 LEU A 4 16.026 5.171 0.055 1.00 0.00 H +ATOM 47 HD12 LEU A 4 17.476 6.201 0.090 1.00 0.00 H +ATOM 48 HD13 LEU A 4 16.001 6.712 0.944 1.00 0.00 H +ATOM 49 CD2 LEU A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 50 HD21 LEU A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 51 HD22 LEU A 4 17.538 6.201 -2.400 1.00 0.00 H +ATOM 52 HD23 LEU A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 53 C LEU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 54 O LEU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 55 OXT LEU A 4 15.694 8.991 0.058 1.00 0.00 O +TER 56 LEU A 4 +END diff --git a/4AA-large/val/SEKQ-traj-arrays.npz b/4AA-large/val/SEKQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bb70e1ae3e7297b9013a4b1b76247a1a9fc447ea --- /dev/null +++ b/4AA-large/val/SEKQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6ac44e1812159d78ada772052f14dee384bee9ac97fc861a013a251d9c63a582 +size 1138645337 diff --git a/4AA-large/val/SEKQ-traj-state0.pdb b/4AA-large/val/SEKQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8131d9ab987af8a9748a8f128d7c299e6b5c1bd7 --- /dev/null +++ b/4AA-large/val/SEKQ-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.639 1.452 -0.986 1.00 0.00 H +ATOM 3 H3 SER A 1 2.499 1.305 0.841 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 40 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 41 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 42 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 43 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 44 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 45 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 46 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 47 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 48 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 49 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 62 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 63 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 64 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 65 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 66 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT GLN A 4 15.666 9.053 0.045 1.00 0.00 O +TER 69 GLN A 4 +END diff --git a/4AA-large/val/SEKQ-traj.chk-sim.pickle.gz.old b/4AA-large/val/SEKQ-traj.chk-sim.pickle.gz.old new file mode 100644 index 0000000000000000000000000000000000000000..5b85989a28f91aa35d263fc22fc3543593e7262e --- /dev/null +++ b/4AA-large/val/SEKQ-traj.chk-sim.pickle.gz.old @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5c56fb5fd6123d9c580b499e1febdf1e617fbcf53ff99bb3b982ac82ec269b25 +size 998387071 diff --git a/4AA-large/val/SEPT-traj-arrays.npz b/4AA-large/val/SEPT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a8cd3e91072304e7c03b818dac107e8bd1108a1d --- /dev/null +++ b/4AA-large/val/SEPT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f88e6350e597cff75cbbb91d053fec5fd5c1a8dca6d96b2ff4795b389e746eaf +size 958387361 diff --git a/4AA-large/val/SEPT-traj-state0.pdb b/4AA-large/val/SEPT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4ca964a9e0cbe7f47f4e0b4fc916824cbc4cce4d --- /dev/null +++ b/4AA-large/val/SEPT-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.638 1.454 -0.985 1.00 0.00 H +ATOM 3 H3 SER A 1 2.498 1.308 0.840 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 31 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 32 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 33 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 34 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 35 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 36 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 37 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 38 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 39 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 40 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 41 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 42 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 43 N THR A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 44 H THR A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 45 CA THR A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 46 HA THR A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 47 CB THR A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 48 HB THR A 4 8.480 10.521 -3.491 1.00 0.00 H +ATOM 49 CG2 THR A 4 7.812 8.615 -2.753 1.00 0.00 C +ATOM 50 HG21 THR A 4 7.979 7.978 -1.885 1.00 0.00 H +ATOM 51 HG22 THR A 4 6.756 8.880 -2.811 1.00 0.00 H +ATOM 52 HG23 THR A 4 8.102 8.080 -3.657 1.00 0.00 H +ATOM 53 OG1 THR A 4 8.267 10.586 -1.436 1.00 0.00 O +ATOM 54 HG1 THR A 4 7.337 10.819 -1.487 1.00 0.00 H +ATOM 55 C THR A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 56 O THR A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 57 OXT THR A 4 10.682 11.504 -3.518 1.00 0.00 O +TER 58 THR A 4 +END diff --git a/4AA-large/val/SESA-traj-arrays.npz b/4AA-large/val/SESA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f0e23e3f8cbec20bb6809d268700059038f01d5d --- /dev/null +++ b/4AA-large/val/SESA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:35cb315ee427a34191863e6a94c572225b615d6034f3c7ca4f0337b056d6697e +size 841696280 diff --git a/4AA-large/val/SESA-traj-state0.pdb b/4AA-large/val/SESA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..16e18df2c36e426ca647cb141502439f2bee391f --- /dev/null +++ b/4AA-large/val/SESA-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.638 1.446 -0.984 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.319 0.839 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 37 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 38 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 47 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 49 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 50 OXT ALA A 4 15.666 9.033 0.017 1.00 0.00 O +TER 51 ALA A 4 +END diff --git a/4AA-large/val/SEYA-traj-arrays.npz b/4AA-large/val/SEYA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f4d49bc210b69aab59bd000ce20871509d094ac0 --- /dev/null +++ b/4AA-large/val/SEYA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7b1c00ed99bf0b7483916993fb7015ca2a0fbc2888dc30ce4ea7effd53a0d3ae +size 1007226865 diff --git a/4AA-large/val/SEYA-traj-state0.pdb b/4AA-large/val/SEYA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ecdae456103c9ddff58d42b9b69d6695ab0f382c --- /dev/null +++ b/4AA-large/val/SEYA-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.493 1.311 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.645 1.454 -0.990 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 37 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 38 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 39 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 40 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 41 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 42 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 43 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 44 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 45 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 46 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 47 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 48 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 57 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT ALA A 4 15.666 9.032 -0.022 1.00 0.00 O +TER 61 ALA A 4 +END diff --git a/4AA-large/val/SFSK-traj-arrays.npz b/4AA-large/val/SFSK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..893fdbb2758a50d007d680a95f18b133b46030f9 --- /dev/null +++ b/4AA-large/val/SFSK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:316ae96c95b99418410ba755e7568bafb8cf4b1224e762936cdfdc216f0fca1c +size 1122657808 diff --git a/4AA-large/val/SFSK-traj-state0.pdb b/4AA-large/val/SFSK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7b059693924737baba5ddf0554e0d881f548206b --- /dev/null +++ b/4AA-large/val/SFSK-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.493 1.305 0.835 1.00 0.00 H +ATOM 3 H3 SER A 1 2.647 1.449 -0.991 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 23 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 24 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 25 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 26 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 27 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 28 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 29 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 30 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 31 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 32 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 42 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 43 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 55 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 56 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 57 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 58 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 59 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 60 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 61 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 62 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 63 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 64 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 65 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT LYS A 4 15.666 9.051 0.059 1.00 0.00 O +TER 68 LYS A 4 +END diff --git a/4AA-large/val/SGKG-traj-arrays.npz b/4AA-large/val/SGKG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dd4e93cacf136fd173e9fa4622d235c6d93ee87d --- /dev/null +++ b/4AA-large/val/SGKG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f36ec1efe8e5558d932114ee487c7bb15dd35ffabc5db258e1548a538dc288ab +size 840215315 diff --git a/4AA-large/val/SGKG-traj-state0.pdb b/4AA-large/val/SGKG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ca6f293ad95abb87e320b30a5cc13ee27b896d1a --- /dev/null +++ b/4AA-large/val/SGKG-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.490 1.309 0.833 1.00 0.00 H +ATOM 3 H3 SER A 1 2.648 1.447 -0.991 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N LYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H LYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA LYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA LYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB LYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB2 LYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 27 HB3 LYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 28 CG LYS A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 29 HG2 LYS A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 30 HG3 LYS A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 31 CD LYS A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 32 HD2 LYS A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 33 HD3 LYS A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 34 CE LYS A 3 10.681 11.050 2.389 1.00 0.00 C +ATOM 35 HE2 LYS A 3 11.763 10.916 2.380 1.00 0.00 H +ATOM 36 HE3 LYS A 3 10.374 11.585 1.491 1.00 0.00 H +ATOM 37 NZ LYS A 3 10.293 11.824 3.577 1.00 0.00 N +ATOM 38 HZ1 LYS A 3 10.578 11.328 4.410 1.00 0.00 H +ATOM 39 HZ2 LYS A 3 10.744 12.727 3.552 1.00 0.00 H +ATOM 40 HZ3 LYS A 3 9.291 11.948 3.585 1.00 0.00 H +ATOM 41 C LYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 42 O LYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 43 N GLY A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 44 H GLY A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 45 CA GLY A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 46 HA2 GLY A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 47 HA3 GLY A 4 14.154 7.243 -0.890 1.00 0.00 H +ATOM 48 C GLY A 4 14.297 9.185 0.000 1.00 0.00 C +ATOM 49 O GLY A 4 13.510 10.130 0.000 1.00 0.00 O +ATOM 50 OXT GLY A 4 15.582 9.138 -0.022 1.00 0.00 O +TER 51 GLY A 4 +END diff --git a/4AA-large/val/SGSS-traj-arrays.npz b/4AA-large/val/SGSS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9f1f43958d9d50ad8607675cdaab2d22ca70b7dd --- /dev/null +++ b/4AA-large/val/SGSS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:90b4c176577c5e2e1cf8b685d52946a5550f023a7d76c6d4a046c688892135b8 +size 724156641 diff --git a/4AA-large/val/SGSS-traj-state0.pdb b/4AA-large/val/SGSS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..21f5ced812a0023fc3e8007ea44bf4039f92967f --- /dev/null +++ b/4AA-large/val/SGSS-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.311 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.647 1.446 -0.990 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N SER A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H SER A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA SER A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA SER A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB SER A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB2 SER A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 27 HB3 SER A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 28 OG SER A 3 10.361 8.797 1.197 1.00 0.00 O +ATOM 29 HG SER A 3 10.108 9.303 1.973 1.00 0.00 H +ATOM 30 C SER A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 31 O SER A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 32 N SER A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 33 H SER A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 34 CA SER A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 35 HA SER A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 36 CB SER A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 37 HB2 SER A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 38 HB3 SER A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 39 OG SER A 4 15.770 7.086 -1.197 1.00 0.00 O +ATOM 40 HG SER A 4 16.121 6.642 -1.973 1.00 0.00 H +ATOM 41 C SER A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 42 O SER A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 43 OXT SER A 4 15.601 9.145 0.046 1.00 0.00 O +TER 44 SER A 4 +END diff --git a/4AA-large/val/SGTP-traj-arrays.npz b/4AA-large/val/SGTP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..012b4db0d00bd8e48484359e840c261d8bf644fa --- /dev/null +++ b/4AA-large/val/SGTP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:741c6bf66344feb9354260627093dba28f6df37b72d8fa23e72453e55477495f +size 823917321 diff --git a/4AA-large/val/SGTP-traj-state0.pdb b/4AA-large/val/SGTP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d89ec8c5588f0d451c49f0c2d4f80940ff6ec152 --- /dev/null +++ b/4AA-large/val/SGTP-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.651 1.445 -0.993 1.00 0.00 H +ATOM 3 H3 SER A 1 2.492 1.309 0.834 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 N THR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H THR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA THR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA THR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB THR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB THR A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 27 CG2 THR A 3 8.210 7.705 1.244 1.00 0.00 C +ATOM 28 HG21 THR A 3 7.723 6.730 1.271 1.00 0.00 H +ATOM 29 HG22 THR A 3 7.921 8.279 2.125 1.00 0.00 H +ATOM 30 HG23 THR A 3 7.902 8.240 0.346 1.00 0.00 H +ATOM 31 OG1 THR A 3 10.126 6.817 2.411 1.00 0.00 O +ATOM 32 HG1 THR A 3 9.873 7.322 3.187 1.00 0.00 H +ATOM 33 C THR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 34 O THR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 35 N PRO A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 36 CD PRO A 4 11.675 9.035 0.000 1.00 0.00 C +ATOM 37 HD2 PRO A 4 11.365 9.286 1.014 1.00 0.00 H +ATOM 38 HD3 PRO A 4 10.800 8.999 -0.649 1.00 0.00 H +ATOM 39 CG PRO A 4 12.736 9.958 -0.522 1.00 0.00 C +ATOM 40 HG2 PRO A 4 12.681 10.904 0.016 1.00 0.00 H +ATOM 41 HG3 PRO A 4 12.584 10.136 -1.586 1.00 0.00 H +ATOM 42 CB PRO A 4 14.053 9.260 -0.276 1.00 0.00 C +ATOM 43 HB2 PRO A 4 14.543 9.713 0.586 1.00 0.00 H +ATOM 44 HB3 PRO A 4 14.688 9.370 -1.155 1.00 0.00 H +ATOM 45 CA PRO A 4 13.786 7.753 0.000 1.00 0.00 C +ATOM 46 HA PRO A 4 14.190 7.262 -0.886 1.00 0.00 H +ATOM 47 C PRO A 4 14.340 7.082 1.248 1.00 0.00 C +ATOM 48 O PRO A 4 13.584 6.558 2.064 1.00 0.00 O +ATOM 49 OXT PRO A 4 15.624 7.179 1.227 1.00 0.00 O +TER 50 PRO A 4 +END diff --git a/4AA-large/val/SKMR-traj-arrays.npz b/4AA-large/val/SKMR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f4c6bf17b538df9906a0c7f4f9528b945c8f76e3 --- /dev/null +++ b/4AA-large/val/SKMR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b3892c06b790d648bfb756996927f7bd95eda2ba1670beaf61f2ea69900d1de7 +size 1290867173 diff --git a/4AA-large/val/SKMR-traj-state0.pdb b/4AA-large/val/SKMR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4b9cf1f61eabec6f19646fb6077e321aa6f2d34f --- /dev/null +++ b/4AA-large/val/SKMR-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.643 1.454 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.496 1.308 0.839 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 47 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 48 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 49 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 50 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 51 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 67 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 68 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 69 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 70 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 71 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 72 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 73 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 74 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 75 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT ARG A 4 15.666 9.051 0.045 1.00 0.00 O +TER 78 ARG A 4 +END diff --git a/4AA-large/val/SKQA-traj-arrays.npz b/4AA-large/val/SKQA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2086c7c73dcdd11c6b521df946fb66c6fc50bda4 --- /dev/null +++ b/4AA-large/val/SKQA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:80b6f99ce0f9de03a53108c9da6d1ca24c961c269d604b44020b6b03b5f84c9b +size 1057579503 diff --git a/4AA-large/val/SKQA-traj-state0.pdb b/4AA-large/val/SKQA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..795d89905ffd131f29605136688ad01c2e06c841 --- /dev/null +++ b/4AA-large/val/SKQA-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.503 1.319 0.850 1.00 0.00 H +ATOM 3 H3 SER A 1 2.634 1.444 -0.980 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 47 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 48 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 49 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 50 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 51 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ALA A 4 15.666 9.034 0.002 1.00 0.00 O +TER 64 ALA A 4 +END diff --git a/4AA-large/val/SLER-traj-arrays.npz b/4AA-large/val/SLER-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ca1b478fab3235736871846b656f399394807550 --- /dev/null +++ b/4AA-large/val/SLER-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fe4663866a5cdbcfc8ec9cfa7174ad7f0ae899f8fc23d54a0d9d32fcb36ad3e0 +size 1207359141 diff --git a/4AA-large/val/SLER-traj-state0.pdb b/4AA-large/val/SLER-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aeaf779df6f108a5c3fde81e2095117e82d65ec6 --- /dev/null +++ b/4AA-large/val/SLER-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.643 1.452 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.499 1.313 0.843 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 24 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 25 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 26 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 27 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 29 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 30 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 42 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 43 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 44 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 45 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 46 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 59 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 60 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 62 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 63 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 64 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 65 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 66 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 67 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 68 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 69 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 70 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT ARG A 4 15.666 9.052 0.050 1.00 0.00 O +TER 73 ARG A 4 +END diff --git a/4AA-large/val/SLFY-traj-arrays.npz b/4AA-large/val/SLFY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f125fdef91fe44bf0057b534b7abe0c282956cf0 --- /dev/null +++ b/4AA-large/val/SLFY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:25db6c7dcc74026d079f0ff51667084df54485448d40b3388f30207a573aa79d +size 1239828122 diff --git a/4AA-large/val/SLFY-traj-state0.pdb b/4AA-large/val/SLFY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f374001b2f93e05a152b0ffce9105de2aa3b3a2c --- /dev/null +++ b/4AA-large/val/SLFY-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.641 1.450 -0.987 1.00 0.00 H +ATOM 3 H3 SER A 1 2.495 1.308 0.838 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 24 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 25 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 26 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 27 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 29 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 30 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 41 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 42 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 43 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 44 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 45 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 46 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 47 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 48 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 49 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 50 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 51 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 61 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 62 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 63 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 64 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 65 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 66 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 67 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 68 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 69 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 70 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 71 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 72 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT TYR A 4 15.662 9.068 0.033 1.00 0.00 O +TER 75 TYR A 4 +END diff --git a/4AA-large/val/SLKS-traj-arrays.npz b/4AA-large/val/SLKS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5cc8a24cc050e580e8904c351f273ed0d72c3c32 --- /dev/null +++ b/4AA-large/val/SLKS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:25beedc39a46b6b583f09bfce34fc2b4c3b77578e2a6b970a5be8f162838c436 +size 1106993854 diff --git a/4AA-large/val/SLKS-traj-state0.pdb b/4AA-large/val/SLKS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..65cc3baf58101f3ce22c2d14f68409de7a18aa30 --- /dev/null +++ b/4AA-large/val/SLKS-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.493 1.313 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.643 1.450 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 24 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 25 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 26 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 27 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 29 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 30 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 47 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 48 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 49 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 50 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 51 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 52 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 53 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 63 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 64 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT SER A 4 15.666 9.049 0.030 1.00 0.00 O +TER 67 SER A 4 +END diff --git a/4AA-large/val/SNHE-traj-arrays.npz b/4AA-large/val/SNHE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9df9e0bcfe21b188898e4215dffb33a1800586ce --- /dev/null +++ b/4AA-large/val/SNHE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14f05f7523a3edd5f8bb9f67fc655616de265589493f1f4d0fcacac9134b42db +size 1007292899 diff --git a/4AA-large/val/SNHE-traj-state0.pdb b/4AA-large/val/SNHE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d846d52ad5c8cdbb9ce8b66ef732853a563c9d8e --- /dev/null +++ b/4AA-large/val/SNHE-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.638 1.448 -0.984 1.00 0.00 H +ATOM 3 H3 SER A 1 2.497 1.313 0.841 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 22 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 23 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 24 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 25 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 26 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 36 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 37 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 38 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 39 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 40 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 41 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 42 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 43 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 55 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 56 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 57 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 58 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT GLU A 4 15.667 9.056 0.031 1.00 0.00 O +TER 61 GLU A 4 +END diff --git a/4AA-large/val/SNLS-traj-arrays.npz b/4AA-large/val/SNLS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9da0337788fdf08303e59f5b46d5ac393b5dc299 --- /dev/null +++ b/4AA-large/val/SNLS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a43fb202d144a46fa6d7bad73eab2506faf68876f1bcfea01f72f41b5a26fe66 +size 974254027 diff --git a/4AA-large/val/SNLS-traj-state0.pdb b/4AA-large/val/SNLS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c60c15b90621951bd5687c01cf11725b58bda88a --- /dev/null +++ b/4AA-large/val/SNLS-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.480 1.308 0.822 1.00 0.00 H +ATOM 3 H3 SER A 1 2.662 1.446 -1.001 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 22 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 23 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 24 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 25 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 26 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 38 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 39 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 40 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 41 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 42 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 44 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 55 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 56 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT SER A 4 15.666 9.052 0.042 1.00 0.00 O +TER 59 SER A 4 +END diff --git a/4AA-large/val/SQKR-traj-arrays.npz b/4AA-large/val/SQKR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c82c08506a86fceac2a5ad19742d411bb9f57fc7 --- /dev/null +++ b/4AA-large/val/SQKR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cf61ccacc86e3ea16bd4ec3c390984746a522f4a3843fc46f4ae7da2d68188b4 +size 1290960099 diff --git a/4AA-large/val/SQKR-traj-state0.pdb b/4AA-large/val/SQKR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..27bfe91e27200087c9d23d3caa5bb7116ffc5196 --- /dev/null +++ b/4AA-large/val/SQKR-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.502 1.314 0.845 1.00 0.00 H +ATOM 3 H3 SER A 1 2.632 1.455 -0.981 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 25 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 26 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 27 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 28 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 29 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 42 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 43 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 44 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 45 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 46 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 47 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 48 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 49 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 50 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 51 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 67 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 68 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 69 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 70 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 71 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 72 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 73 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 74 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 75 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT ARG A 4 15.666 9.052 0.043 1.00 0.00 O +TER 78 ARG A 4 +END diff --git a/4AA-large/val/SQTL-traj-arrays.npz b/4AA-large/val/SQTL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..33acceaccb9f1a4abc043ca61c04214d91810e2d --- /dev/null +++ b/4AA-large/val/SQTL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:72dd9ff48743d9acf7ce1b8f3a6c236a241381455aa20ca1a6f72dfe93625ab6 +size 1074840610 diff --git a/4AA-large/val/SQTL-traj-state0.pdb b/4AA-large/val/SQTL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d664d004971658f888a10698937e139aa151142a --- /dev/null +++ b/4AA-large/val/SQTL-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.311 0.838 1.00 0.00 H +ATOM 3 H3 SER A 1 2.643 1.450 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 25 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 26 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 27 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 28 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 29 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 37 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 38 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 39 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 40 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 41 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 42 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 43 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 55 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 56 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 57 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 58 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 59 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 60 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 61 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 62 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT LEU A 4 15.666 9.060 0.057 1.00 0.00 O +TER 65 LEU A 4 +END diff --git a/4AA-large/val/SRST-traj-arrays.npz b/4AA-large/val/SRST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cb4e7089b6baf1e68726851b740dba396b9693c9 --- /dev/null +++ b/4AA-large/val/SRST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:39eaba2ecb972201491c502937e1296fdd9d8914964b2c345fa35827908fde0d +size 1058587040 diff --git a/4AA-large/val/SRST-traj-state0.pdb b/4AA-large/val/SRST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c227c316715b9aba7b7b3501a78fe56548363df0 --- /dev/null +++ b/4AA-large/val/SRST-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.642 1.452 -0.987 1.00 0.00 H +ATOM 3 H3 SER A 1 2.493 1.317 0.839 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 28 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 29 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 30 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 31 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 32 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 33 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 34 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 35 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 36 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 46 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 47 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 55 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 56 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 57 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 58 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 59 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 60 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 61 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT THR A 4 15.667 9.040 0.033 1.00 0.00 O +TER 64 THR A 4 +END diff --git a/4AA-large/val/SSAS-traj-arrays.npz b/4AA-large/val/SSAS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2c5f8e9f5a7cac4fbc1769af20efed38948aa784 --- /dev/null +++ b/4AA-large/val/SSAS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:138f3b4ae9328a2990be5cc4c8bd330571659f348220523e70e7877310c26383 +size 774603619 diff --git a/4AA-large/val/SSAS-traj-state0.pdb b/4AA-large/val/SSAS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f2bbbf2f4d89d53921b9bc4b900dee1012d9455f --- /dev/null +++ b/4AA-large/val/SSAS-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.306 0.838 1.00 0.00 H +ATOM 3 H3 SER A 1 2.641 1.459 -0.987 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 34 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 35 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 36 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 37 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 38 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 39 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 40 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 41 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 42 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 43 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 44 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 45 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 46 OXT SER A 4 15.666 9.046 0.051 1.00 0.00 O +TER 47 SER A 4 +END diff --git a/4AA-large/val/SSEL-traj-arrays.npz b/4AA-large/val/SSEL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5c018301c80e6c945625856f3b57ece0c20da128 --- /dev/null +++ b/4AA-large/val/SSEL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:407a26a77c515076d1a1748177c5e037d4eee732072561588dfc84cd54534097 +size 990367990 diff --git a/4AA-large/val/SSEL-traj-state0.pdb b/4AA-large/val/SSEL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6d59625dcf10faa89ec2649f99b93f932b09e008 --- /dev/null +++ b/4AA-large/val/SSEL-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.642 1.445 -0.987 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.306 0.836 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 33 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 34 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 35 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 36 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 37 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 38 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 48 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 49 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 50 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 51 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 52 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 53 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 54 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 55 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 56 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 57 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT LEU A 4 15.666 9.062 0.043 1.00 0.00 O +TER 60 LEU A 4 +END diff --git a/4AA-large/val/SSFN-traj-arrays.npz b/4AA-large/val/SSFN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ad80b8f89036f0f0c88b6a3a84d6e2766b1488f8 --- /dev/null +++ b/4AA-large/val/SSFN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7a8ea812fa06d3967bbfdcfb0cf4a0b58c4e9b54854873286463fb7dc2f9418c +size 990371262 diff --git a/4AA-large/val/SSFN-traj-state0.pdb b/4AA-large/val/SSFN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a89e9349c443c1b2d881952af2be8e4f66d96ad1 --- /dev/null +++ b/4AA-large/val/SSFN-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.645 1.448 -0.989 1.00 0.00 H +ATOM 3 H3 SER A 1 2.495 1.315 0.840 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 33 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 34 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 35 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 36 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 37 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 38 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 39 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 40 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 41 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 42 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 43 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 53 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 54 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 55 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 56 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 57 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ASN A 4 15.665 9.066 0.030 1.00 0.00 O +TER 60 ASN A 4 +END diff --git a/4AA-large/val/STEV-traj-arrays.npz b/4AA-large/val/STEV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bb463e6bae2801317b7449d963b4c6a67aab16d3 --- /dev/null +++ b/4AA-large/val/STEV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8b3a2002b6c4aae8c48a924be899e62e8906e3031bd56be462e5d3c1b319cea7 +size 990260221 diff --git a/4AA-large/val/STEV-traj-state0.pdb b/4AA-large/val/STEV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ed0db4c790673c2dfd14067a6b965025adb09f71 --- /dev/null +++ b/4AA-large/val/STEV-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.488 1.310 0.831 1.00 0.00 H +ATOM 3 H3 SER A 1 2.645 1.450 -0.990 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 36 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 37 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 38 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 39 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 40 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 41 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 50 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 51 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 52 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 53 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 55 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 56 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT VAL A 4 15.667 9.052 0.049 1.00 0.00 O +TER 60 VAL A 4 +END diff --git a/4AA-large/val/STLA-traj-arrays.npz b/4AA-large/val/STLA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..89b0f5e2b604b8a502b27d425f1bb7fd5419a121 --- /dev/null +++ b/4AA-large/val/STLA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:46ce907bdfbf11492328a252178183b09aa2d4718a895d4162c6866a4ed77361 +size 957553429 diff --git a/4AA-large/val/STLA-traj-state0.pdb b/4AA-large/val/STLA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4e9535f5052806517fb5e4f3a4e9f39b1ffbd7c7 --- /dev/null +++ b/4AA-large/val/STLA-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.503 1.309 0.846 1.00 0.00 H +ATOM 3 H3 SER A 1 2.628 1.451 -0.978 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 38 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 39 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 40 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 41 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 42 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 44 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 54 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT ALA A 4 15.665 9.036 0.012 1.00 0.00 O +TER 58 ALA A 4 +END diff --git a/4AA-large/val/STTH-traj-arrays.npz b/4AA-large/val/STTH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..93843e26b0463371b7dc45d3e7f10e09acc626fb --- /dev/null +++ b/4AA-large/val/STTH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3615bac89f6ea1c4885d6db4ac55cd6faaf41317911cd0bca412c60f6ac3ecf7 +size 988946905 diff --git a/4AA-large/val/STTH-traj-state0.pdb b/4AA-large/val/STTH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0b5f4c3a83e30e813e5a19b51f5273e8f0bd8de0 --- /dev/null +++ b/4AA-large/val/STTH-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.499 1.310 0.842 1.00 0.00 H +ATOM 3 H3 SER A 1 2.637 1.445 -0.984 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 34 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 35 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 36 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 37 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 38 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 39 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 40 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 50 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 51 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 52 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 53 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 54 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 55 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 56 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 57 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT HIS A 4 15.661 9.059 0.084 1.00 0.00 O +TER 60 HIS A 4 +END diff --git a/4AA-large/val/STYA-traj-arrays.npz b/4AA-large/val/STYA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c3c0d5c54165d6934c129896d6beafbacc04afd9 --- /dev/null +++ b/4AA-large/val/STYA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e5453a116adb6a7913f719763461bc82d920bd2d022b9211448802e936e637d1 +size 990181532 diff --git a/4AA-large/val/STYA-traj-state0.pdb b/4AA-large/val/STYA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6a3504f4ab9fc63166c581d1c6ed641567ba0ade --- /dev/null +++ b/4AA-large/val/STYA-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.630 1.450 -0.979 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.308 0.837 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 36 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 37 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 38 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 39 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 40 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 41 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 42 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 43 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 44 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 45 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 46 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 47 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 56 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ALA A 4 15.666 9.032 -0.022 1.00 0.00 O +TER 60 ALA A 4 +END diff --git a/4AA-large/val/SVHD-traj-arrays.npz b/4AA-large/val/SVHD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e37ece8b8c41f8d4d50b11e45610092e1eca75e2 --- /dev/null +++ b/4AA-large/val/SVHD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f639d8c0d23a32449d69e378629ee5e0443026dbe7b7b0e31ec8e11c700e7083 +size 990359934 diff --git a/4AA-large/val/SVHD-traj-state0.pdb b/4AA-large/val/SVHD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cabdbb245de53e91c8183c5b1437a64d294ab885 --- /dev/null +++ b/4AA-large/val/SVHD-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.638 1.441 -0.983 1.00 0.00 H +ATOM 3 H3 SER A 1 2.500 1.312 0.844 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 39 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 40 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 41 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 42 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 43 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 44 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 45 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 55 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 56 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 57 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ASP A 4 15.665 9.062 0.061 1.00 0.00 O +TER 60 ASP A 4 +END diff --git a/4AA-large/val/SVPK-traj-arrays.npz b/4AA-large/val/SVPK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..261bf7b951a04b0ed7da28e37182fe54aa6b85ea --- /dev/null +++ b/4AA-large/val/SVPK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1d6c84ad08756dbed613b59a63ace2ef32e4807d62c7029ee63fe719d3190377 +size 1108051864 diff --git a/4AA-large/val/SVPK-traj-state0.pdb b/4AA-large/val/SVPK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d21df8b927806d754d1e3f13f030a0a59fff8e78 --- /dev/null +++ b/4AA-large/val/SVPK-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.500 1.307 0.843 1.00 0.00 H +ATOM 3 H3 SER A 1 2.634 1.441 -0.981 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 32 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 33 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 34 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 35 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 36 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 37 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 38 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 39 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 40 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 41 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 42 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 43 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 44 N LYS A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 45 H LYS A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 46 CA LYS A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 47 HA LYS A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 48 CB LYS A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 49 HB2 LYS A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 50 HB3 LYS A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 51 CG LYS A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 52 HG2 LYS A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 53 HG3 LYS A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 54 CD LYS A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 55 HD2 LYS A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 56 HD3 LYS A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 57 CE LYS A 4 6.702 12.036 -5.134 1.00 0.00 C +ATOM 58 HE2 LYS A 4 7.299 12.943 -5.041 1.00 0.00 H +ATOM 59 HE3 LYS A 4 6.992 11.502 -6.039 1.00 0.00 H +ATOM 60 NZ LYS A 4 5.278 12.394 -5.212 1.00 0.00 N +ATOM 61 HZ1 LYS A 4 5.009 12.889 -4.375 1.00 0.00 H +ATOM 62 HZ2 LYS A 4 5.122 12.984 -6.017 1.00 0.00 H +ATOM 63 HZ3 LYS A 4 4.724 11.553 -5.299 1.00 0.00 H +ATOM 64 C LYS A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 65 O LYS A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 66 OXT LYS A 4 10.709 11.499 -3.526 1.00 0.00 O +TER 67 LYS A 4 +END diff --git a/4AA-large/val/SVTF-traj-arrays.npz b/4AA-large/val/SVTF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..28813e40e217862bf76d64f096f04014ae580484 --- /dev/null +++ b/4AA-large/val/SVTF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c7720e7832ef05d948823700a71336972aafd387482c8fd9471dcbb589c0b60d +size 1074004682 diff --git a/4AA-large/val/SVTF-traj-state0.pdb b/4AA-large/val/SVTF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..82bd23b97cbc3e269e0a79b7f3eeda1ca4e5e5bd --- /dev/null +++ b/4AA-large/val/SVTF-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.645 1.445 -0.990 1.00 0.00 H +ATOM 3 H3 SER A 1 2.490 1.310 0.833 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 37 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 38 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 39 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 40 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 41 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 42 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 52 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 53 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 54 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 55 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 56 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 57 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 58 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 59 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 60 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 61 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 62 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT PHE A 4 15.661 9.061 0.079 1.00 0.00 O +TER 65 PHE A 4 +END diff --git a/4AA-large/val/SYEV-traj-arrays.npz b/4AA-large/val/SYEV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a3b8204a3db496335ec6af54bd9c817d4b1ee809 --- /dev/null +++ b/4AA-large/val/SYEV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:73b15823b0a862c46526276a278e004a458d074549e0a5f7c1c62cdb76a7af5e +size 1107474870 diff --git a/4AA-large/val/SYEV-traj-state0.pdb b/4AA-large/val/SYEV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eba243ba846640eb20980a5758db832b9ea5afda --- /dev/null +++ b/4AA-large/val/SYEV-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.502 1.314 0.847 1.00 0.00 H +ATOM 3 H3 SER A 1 2.634 1.454 -0.982 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 23 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 24 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 25 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 26 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 27 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 28 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 29 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 30 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 31 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 32 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 33 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 43 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 44 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 45 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 46 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 47 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 48 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 57 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 58 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 59 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 60 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 63 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 64 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT VAL A 4 15.667 9.053 0.050 1.00 0.00 O +TER 67 VAL A 4 +END diff --git a/4AA-large/val/TAAK-traj-arrays.npz b/4AA-large/val/TAAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cc1e8190d65253294893f8ef1a77ce0451ab64b7 --- /dev/null +++ b/4AA-large/val/TAAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dbc55653c96bfc53f8a7bc562a6592acb043df88f86fb7a2c14a13572c1e934c +size 991225650 diff --git a/4AA-large/val/TAAK-traj-state0.pdb b/4AA-large/val/TAAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8c7c4eb199f2c9703a82b3aa3b59c30d0fc996a0 --- /dev/null +++ b/4AA-large/val/TAAK-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.682 1.460 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.527 1.109 0.790 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 34 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 36 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 37 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 38 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 39 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 40 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 41 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 42 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 43 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 44 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 45 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 46 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 47 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 48 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 49 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 50 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 51 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 52 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 53 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 54 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 55 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 56 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 57 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT LYS A 4 15.665 9.048 0.063 1.00 0.00 O +TER 60 LYS A 4 +END diff --git a/4AA-large/val/TAQE-traj-arrays.npz b/4AA-large/val/TAQE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..860adc69777cad78af735772aaccbc0e0f5bed8f --- /dev/null +++ b/4AA-large/val/TAQE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b76c55bc980e09c13ab3474f3aade9eb7f0d5fc4cb7c95a82c5854a88ab11055 +size 990496703 diff --git a/4AA-large/val/TAQE-traj-state0.pdb b/4AA-large/val/TAQE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..00e50f1069d180b93a86a3fa9c496a60d0b717b2 --- /dev/null +++ b/4AA-large/val/TAQE-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.688 1.460 -1.019 1.00 0.00 H +ATOM 3 H3 THR A 1 2.527 1.110 0.791 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 36 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 37 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 38 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 39 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 40 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 41 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 42 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 54 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 55 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 56 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 57 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT GLU A 4 15.666 9.053 0.048 1.00 0.00 O +TER 60 GLU A 4 +END diff --git a/4AA-large/val/TCVD-traj-arrays.npz b/4AA-large/val/TCVD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6c9d1cf0af52ec3e15c09a8978f7696bc82347d4 --- /dev/null +++ b/4AA-large/val/TCVD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8ae68a264cfaa46135f86d1820f453a7b8b05d5ceadbab7009ec8c456e6bf436 +size 941210429 diff --git a/4AA-large/val/TCVD-traj-state0.pdb b/4AA-large/val/TCVD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d24ab9153ad3053d74385ad1a471f1c6b91c9976 --- /dev/null +++ b/4AA-large/val/TCVD-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.687 1.453 -1.019 1.00 0.00 H +ATOM 3 H3 THR A 1 2.529 1.111 0.793 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 25 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 26 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 35 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 36 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 37 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 38 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 41 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 52 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 53 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 54 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT ASP A 4 15.663 9.058 0.093 1.00 0.00 O +TER 57 ASP A 4 +END diff --git a/4AA-large/val/TDGA-traj-arrays.npz b/4AA-large/val/TDGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..67d68836d6838bdfbef664d90798d7ed5067cc43 --- /dev/null +++ b/4AA-large/val/TDGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:10e7fb25c5798ec404654b14d7d328d207323380bff9cbfe504f517d48d97473 +size 773553513 diff --git a/4AA-large/val/TDGA-traj-state0.pdb b/4AA-large/val/TDGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f0a2a028998402d8925da457eb5eaf29d4206d2e --- /dev/null +++ b/4AA-large/val/TDGA-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.532 1.111 0.796 1.00 0.00 H +ATOM 3 H3 THR A 1 2.686 1.451 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 25 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 26 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 27 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 34 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 35 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 36 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 37 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 38 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 39 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 40 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 41 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 42 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 43 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 44 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 45 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 46 OXT ALA A 4 15.694 8.963 0.022 1.00 0.00 O +TER 47 ALA A 4 +END diff --git a/4AA-large/val/TDYY-traj-arrays.npz b/4AA-large/val/TDYY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..68f23e25b288911be2a63431826d4ba7e19a3331 --- /dev/null +++ b/4AA-large/val/TDYY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:43d74b79fab51abc3c3ad2a2788b358486d20a60dfe7a29c0fef958c9380f2a2 +size 1187513978 diff --git a/4AA-large/val/TDYY-traj-state0.pdb b/4AA-large/val/TDYY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2514bcd74f8d461735f7f2eb597e7ec2bc0a1efe --- /dev/null +++ b/4AA-large/val/TDYY-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.530 1.113 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.685 1.452 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 25 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 26 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 27 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 37 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 38 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 39 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 40 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 41 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 42 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 43 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 44 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 45 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 46 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 47 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 48 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 58 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 59 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 60 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 61 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 62 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 63 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 64 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 65 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 66 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 67 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 68 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 69 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT TYR A 4 15.663 9.065 0.027 1.00 0.00 O +TER 72 TYR A 4 +END diff --git a/4AA-large/val/TEED-traj-arrays.npz b/4AA-large/val/TEED-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..05919a0733a44901ef4ff1abb0d19bb1d08a6505 --- /dev/null +++ b/4AA-large/val/TEED-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:30ec859cf1404da8e2d7f16dd24f7133782b01576509655c848b60f65757a9a0 +size 990825620 diff --git a/4AA-large/val/TEED-traj-state0.pdb b/4AA-large/val/TEED-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b55c06fb3e3ea0fc3d1a7610648c1c09bc6c5a5b --- /dev/null +++ b/4AA-large/val/TEED-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.684 1.451 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.534 1.114 0.799 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 40 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 41 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 42 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 43 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 44 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 45 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 55 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 56 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 57 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ASP A 4 15.664 9.060 0.084 1.00 0.00 O +TER 60 ASP A 4 +END diff --git a/4AA-large/val/TEGH-traj-arrays.npz b/4AA-large/val/TEGH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..19a69439e5db617cce33d951d3a988bfc1becd05 --- /dev/null +++ b/4AA-large/val/TEGH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6e4e503f4d94838ea914325bbfd0c9cb4f16c5f17ebecf7e7b14c5bfc8c1cc91 +size 941778481 diff --git a/4AA-large/val/TEGH-traj-state0.pdb b/4AA-large/val/TEGH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..33f092119439aec895f2b4dc1db25f1bb945d8d9 --- /dev/null +++ b/4AA-large/val/TEGH-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.527 1.108 0.789 1.00 0.00 H +ATOM 3 H3 THR A 1 2.684 1.456 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 37 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 38 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 39 N HIS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 40 H HIS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 41 CA HIS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 42 HA HIS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 43 CB HIS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 44 HB2 HIS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 45 HB3 HIS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 46 CG HIS A 4 15.889 6.844 -1.321 1.00 0.00 C +ATOM 47 ND1 HIS A 4 16.536 6.223 -2.383 1.00 0.00 N +ATOM 48 CE1 HIS A 4 17.837 6.323 -2.183 1.00 0.00 C +ATOM 49 HE1 HIS A 4 18.534 5.898 -2.905 1.00 0.00 H +ATOM 50 NE2 HIS A 4 18.047 6.968 -1.062 1.00 0.00 N +ATOM 51 HE2 HIS A 4 18.957 7.179 -0.677 1.00 0.00 H +ATOM 52 CD2 HIS A 4 16.861 7.311 -0.492 1.00 0.00 C +ATOM 53 HD2 HIS A 4 16.847 7.856 0.451 1.00 0.00 H +ATOM 54 C HIS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 55 O HIS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 56 OXT HIS A 4 15.690 8.990 0.086 1.00 0.00 O +TER 57 HIS A 4 +END diff --git a/4AA-large/val/TEKR-traj-arrays.npz b/4AA-large/val/TEKR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d12a99e70c36ce20b34c1e763b14e61c6f014995 --- /dev/null +++ b/4AA-large/val/TEKR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6da083aaacd3f57b5fb68a51e2ce194c629b1c50db23d6029b5eb33747c209f4 +size 1305098970 diff --git a/4AA-large/val/TEKR-traj-state0.pdb b/4AA-large/val/TEKR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c89ea8139801e06dfb53ec001e8eca55268b3f7f --- /dev/null +++ b/4AA-large/val/TEKR-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.682 1.454 -1.015 1.00 0.00 H +ATOM 3 H3 THR A 1 2.532 1.114 0.797 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 43 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 46 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 47 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 48 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 49 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 50 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 51 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 52 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 68 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 69 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 70 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 71 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 72 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 73 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 74 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 75 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 76 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT ARG A 4 15.666 9.052 0.043 1.00 0.00 O +TER 79 ARG A 4 +END diff --git a/4AA-large/val/TEVS-traj-arrays.npz b/4AA-large/val/TEVS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8801c0ca48dfa9a795f92b7fb2037a9fad831a3f --- /dev/null +++ b/4AA-large/val/TEVS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1c316fef6be037353c349d1da1437d0defb7fb6828bd4c5c54090bb317a8c38a +size 991368752 diff --git a/4AA-large/val/TEVS-traj-state0.pdb b/4AA-large/val/TEVS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d61978e80c91fc6bda2dbf091ac1db5115d6e30b --- /dev/null +++ b/4AA-large/val/TEVS-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.689 1.447 -1.019 1.00 0.00 H +ATOM 3 H3 THR A 1 2.533 1.115 0.799 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 39 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 40 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 41 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 42 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 45 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 56 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 57 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT SER A 4 15.666 9.048 0.045 1.00 0.00 O +TER 60 SER A 4 +END diff --git a/4AA-large/val/TFEW-traj-arrays.npz b/4AA-large/val/TFEW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..21c97d08e19a6a4c135a6c0916bcff06df5d9704 --- /dev/null +++ b/4AA-large/val/TFEW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:76b2c55aa12fb9253fa3ae48b9bc2d19f59a8b7df8018a655487fa1de135bfc6 +size 1273465366 diff --git a/4AA-large/val/TFEW-traj-state0.pdb b/4AA-large/val/TFEW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7889ff79d37190782a10149abbb887965e6b909e --- /dev/null +++ b/4AA-large/val/TFEW-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.669 1.446 -1.007 1.00 0.00 H +ATOM 3 H3 THR A 1 2.543 1.113 0.808 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 26 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 27 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 28 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 29 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 30 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 31 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 32 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 33 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 34 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 35 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 45 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 46 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 47 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 48 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 49 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 50 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 60 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 61 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 62 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 63 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 64 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 65 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 66 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 67 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 68 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 69 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 70 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 71 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 72 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 73 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 74 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT TRP A 4 15.656 9.067 0.025 1.00 0.00 O +TER 77 TRP A 4 +END diff --git a/4AA-large/val/TFNT-traj-arrays.npz b/4AA-large/val/TFNT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0d28053af27cc9f9c2837500a55208d7264902d8 --- /dev/null +++ b/4AA-large/val/TFNT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d6397bb194581b1d68bdd47973921a98f7435a46020317daee61495f34b07f98 +size 1091144769 diff --git a/4AA-large/val/TFNT-traj-state0.pdb b/4AA-large/val/TFNT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6ee240a5e24be0ec408f846e83f165039880c830 --- /dev/null +++ b/4AA-large/val/TFNT-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.527 1.112 0.792 1.00 0.00 H +ATOM 3 H3 THR A 1 2.685 1.454 -1.018 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 26 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 27 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 28 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 29 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 30 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 31 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 32 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 33 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 34 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 35 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 45 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 46 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 47 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 48 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 49 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 57 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 58 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 59 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 60 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 61 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 62 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 63 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT THR A 4 15.667 9.045 0.024 1.00 0.00 O +TER 66 THR A 4 +END diff --git a/4AA-large/val/TGAL-traj-arrays.npz b/4AA-large/val/TGAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e482d95e80d32c8a440056be4843db66cfa0b7cb --- /dev/null +++ b/4AA-large/val/TGAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:852ffae56241f61e18359e4d9f4b3387f97d6c7b3763a449e770eba8886ddee1 +size 890629799 diff --git a/4AA-large/val/TGAL-traj-state0.pdb b/4AA-large/val/TGAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4ec644b3273a4a0b8caa3ebe7e6001b9034f75fb --- /dev/null +++ b/4AA-large/val/TGAL-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.691 1.451 -1.021 1.00 0.00 H +ATOM 3 H3 THR A 1 2.533 1.113 0.798 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N ALA A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H ALA A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA ALA A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA ALA A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB ALA A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 32 C ALA A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 33 O ALA A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 34 N LEU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 35 H LEU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 36 CA LEU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 37 HA LEU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 38 CB LEU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 41 CG LEU A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 42 HG LEU A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 4 16.362 6.382 0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 4 16.026 5.345 0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 4 17.451 6.411 0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 4 15.963 6.886 0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 4 17.512 6.412 -2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 51 C LEU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 52 O LEU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 53 OXT LEU A 4 15.601 9.157 0.057 1.00 0.00 O +TER 54 LEU A 4 +END diff --git a/4AA-large/val/TGNP-traj-arrays.npz b/4AA-large/val/TGNP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..adcdb75c28122b764e8b4fd84829f29d7807deaa --- /dev/null +++ b/4AA-large/val/TGNP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bde1f23c448692c7e4e02e4652e2ce83ca21456d5e9e2d1696c4fa767223091b +size 873572207 diff --git a/4AA-large/val/TGNP-traj-state0.pdb b/4AA-large/val/TGNP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e28807a745cb426690e244c45d80e633a460414 --- /dev/null +++ b/4AA-large/val/TGNP-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.532 1.111 0.797 1.00 0.00 H +ATOM 3 H3 THR A 1 2.686 1.452 -1.018 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N ASN A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H ASN A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA ASN A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA ASN A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB ASN A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB2 ASN A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 30 HB3 ASN A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 31 CG ASN A 3 10.383 8.890 1.232 1.00 0.00 C +ATOM 32 OD1 ASN A 3 11.131 9.222 0.315 1.00 0.00 O +ATOM 33 ND2 ASN A 3 10.105 9.687 2.266 1.00 0.00 N +ATOM 34 HD21 ASN A 3 10.517 10.608 2.315 1.00 0.00 H +ATOM 35 HD22 ASN A 3 9.483 9.366 2.994 1.00 0.00 H +ATOM 36 C ASN A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 37 O ASN A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 38 N PRO A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 39 CD PRO A 4 11.675 9.035 0.000 1.00 0.00 C +ATOM 40 HD2 PRO A 4 11.365 9.286 1.014 1.00 0.00 H +ATOM 41 HD3 PRO A 4 10.800 8.999 -0.649 1.00 0.00 H +ATOM 42 CG PRO A 4 12.736 9.958 -0.522 1.00 0.00 C +ATOM 43 HG2 PRO A 4 12.681 10.904 0.016 1.00 0.00 H +ATOM 44 HG3 PRO A 4 12.584 10.136 -1.586 1.00 0.00 H +ATOM 45 CB PRO A 4 14.053 9.260 -0.276 1.00 0.00 C +ATOM 46 HB2 PRO A 4 14.543 9.713 0.586 1.00 0.00 H +ATOM 47 HB3 PRO A 4 14.688 9.370 -1.155 1.00 0.00 H +ATOM 48 CA PRO A 4 13.786 7.753 0.000 1.00 0.00 C +ATOM 49 HA PRO A 4 14.190 7.262 -0.886 1.00 0.00 H +ATOM 50 C PRO A 4 14.340 7.082 1.248 1.00 0.00 C +ATOM 51 O PRO A 4 13.584 6.558 2.064 1.00 0.00 O +ATOM 52 OXT PRO A 4 15.625 7.180 1.227 1.00 0.00 O +TER 53 PRO A 4 +END diff --git a/4AA-large/val/TGRC-traj-arrays.npz b/4AA-large/val/TGRC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d22d681da92ae79d4ff8cc627d3c0d5705f5e24a --- /dev/null +++ b/4AA-large/val/TGRC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b3d28fee7009193df9915b341afdff62fee975ccc57068a3eeebfa175a7722ff +size 989696563 diff --git a/4AA-large/val/TGRC-traj-state0.pdb b/4AA-large/val/TGRC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..72c3c6dfdfaf74eb1af800ac906c075b8dde0a3d --- /dev/null +++ b/4AA-large/val/TGRC-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.687 1.462 -1.019 1.00 0.00 H +ATOM 3 H3 THR A 1 2.528 1.109 0.791 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 N ARG A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H ARG A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA ARG A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA ARG A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB ARG A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB2 ARG A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 30 HB3 ARG A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 31 CG ARG A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 32 HG2 ARG A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 33 HG3 ARG A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 34 CD ARG A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 35 HD2 ARG A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 36 HD3 ARG A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 37 NE ARG A 3 10.644 11.019 2.424 1.00 0.00 N +ATOM 38 HE ARG A 3 11.252 11.259 1.655 1.00 0.00 H +ATOM 39 CZ ARG A 3 10.457 11.915 3.389 1.00 0.00 C +ATOM 40 NH1 ARG A 3 9.670 11.672 4.434 1.00 0.00 N +ATOM 41 HH11 ARG A 3 9.195 10.784 4.509 1.00 0.00 H +ATOM 42 HH12 ARG A 3 9.552 12.376 5.148 1.00 0.00 H +ATOM 43 NH2 ARG A 3 11.085 13.083 3.287 1.00 0.00 N +ATOM 44 HH21 ARG A 3 11.681 13.264 2.492 1.00 0.00 H +ATOM 45 HH22 ARG A 3 10.962 13.783 4.004 1.00 0.00 H +ATOM 46 C ARG A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 47 O ARG A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 48 N CYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 49 H CYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 50 CA CYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 51 HA CYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 52 CB CYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 53 HB2 CYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 54 HB3 CYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 55 SG CYS A 4 16.145 6.993 -1.366 1.00 0.00 S +ATOM 56 HG CYS A 4 16.179 6.328 -2.518 1.00 0.00 H +ATOM 57 C CYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 58 O CYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 59 OXT CYS A 4 15.601 9.142 0.025 1.00 0.00 O +TER 60 CYS A 4 +END diff --git a/4AA-large/val/TKEL-traj-arrays.npz b/4AA-large/val/TKEL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..efe5b14d40e2d461bfb9584a3ad5308502c436f1 --- /dev/null +++ b/4AA-large/val/TKEL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9955e46346fdbb03cedc716007c2703375f237262501847e286aeaac48610c40 +size 1223897269 diff --git a/4AA-large/val/TKEL-traj-state0.pdb b/4AA-large/val/TKEL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ba6308852e08c9a82ba98adcfa528e056a7b180 --- /dev/null +++ b/4AA-large/val/TKEL-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.532 1.108 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.679 1.449 -1.013 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 47 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 48 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 49 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 50 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 51 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 52 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 64 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 65 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 66 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 67 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 68 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 69 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 70 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 71 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT LEU A 4 15.666 9.063 0.044 1.00 0.00 O +TER 74 LEU A 4 +END diff --git a/4AA-large/val/TKQE-traj-arrays.npz b/4AA-large/val/TKQE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d7e81c876cd9ee06226581394298ffa6a7d0cdb1 --- /dev/null +++ b/4AA-large/val/TKQE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0d67ae2b24ff61c1bafcea2db02ec187c436a15da4ade0179bf9b374df96f53d +size 1191176738 diff --git a/4AA-large/val/TKQE-traj-state0.pdb b/4AA-large/val/TKQE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b89051719d0de010ba2991cb021352be2291010f --- /dev/null +++ b/4AA-large/val/TKQE-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.529 1.109 0.792 1.00 0.00 H +ATOM 3 H3 THR A 1 2.683 1.446 -1.015 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 50 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 51 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 52 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 53 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 54 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 64 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 65 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 66 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 67 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 68 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 69 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT GLU A 4 15.666 9.053 0.048 1.00 0.00 O +TER 72 GLU A 4 +END diff --git a/4AA-large/val/TKSS-traj-arrays.npz b/4AA-large/val/TKSS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dd1ebeeac77d0564e79eededdf8519e59f840c3e --- /dev/null +++ b/4AA-large/val/TKSS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6413d06035f7433c6eca1405ad3597b8f655e911a897f8ae49fb1ee78e4680e5 +size 1024817886 diff --git a/4AA-large/val/TKSS-traj-state0.pdb b/4AA-large/val/TKSS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..60c40345eb87b7de98ebc6a98cbb6997d64f1138 --- /dev/null +++ b/4AA-large/val/TKSS-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.536 1.111 0.801 1.00 0.00 H +ATOM 3 H3 THR A 1 2.684 1.458 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 47 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 48 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 58 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 59 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT SER A 4 15.666 9.048 0.047 1.00 0.00 O +TER 62 SER A 4 +END diff --git a/4AA-large/val/TLQK-traj-arrays.npz b/4AA-large/val/TLQK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0b164ff23bbba859544ff64fa6b0b0f32e9db627 --- /dev/null +++ b/4AA-large/val/TLQK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:25e117b1b469e41768901350660a5a102b6cf662c84414c27f3fd0351b69795c +size 1257059190 diff --git a/4AA-large/val/TLQK-traj-state0.pdb b/4AA-large/val/TLQK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b9f1328a3aad6d7c5c8cefb2d9695523e37d0f2c --- /dev/null +++ b/4AA-large/val/TLQK-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.529 1.110 0.793 1.00 0.00 H +ATOM 3 H3 THR A 1 2.686 1.451 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 47 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 48 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 49 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 50 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 51 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 67 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 68 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 69 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 70 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 71 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 72 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 73 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LYS A 4 15.666 9.052 0.044 1.00 0.00 O +TER 76 LYS A 4 +END diff --git a/4AA-large/val/TLSP-traj-arrays.npz b/4AA-large/val/TLSP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f1dd8c51f3738a190ffb4bdf53f922318e61655a --- /dev/null +++ b/4AA-large/val/TLSP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ce0748bed014e7450031cb8e11b650390d2bb784c45f6f7b3d694d650dcbd82f +size 1024329570 diff --git a/4AA-large/val/TLSP-traj-state0.pdb b/4AA-large/val/TLSP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..14c86590baa112af8420a1690ca36dfc0648ef70 --- /dev/null +++ b/4AA-large/val/TLSP-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.684 1.452 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.529 1.112 0.794 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 44 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 45 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 49 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 50 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 51 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 52 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 53 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 54 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 55 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 56 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 57 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 58 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 59 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 60 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 61 OXT PRO A 4 15.665 7.085 1.228 1.00 0.00 O +TER 62 PRO A 4 +END diff --git a/4AA-large/val/TNCH-traj-arrays.npz b/4AA-large/val/TNCH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..db1a62c1b3d23d173211209b78f816f24f1b6f7e --- /dev/null +++ b/4AA-large/val/TNCH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:51147111e313e6b2a016085a770a42c0415d8a78543d5c2f7f5171c63f0ccb09 +size 991261791 diff --git a/4AA-large/val/TNCH-traj-state0.pdb b/4AA-large/val/TNCH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f44958eafb7926df799814c9ebeba1e6bbdf2a59 --- /dev/null +++ b/4AA-large/val/TNCH-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.538 1.112 0.803 1.00 0.00 H +ATOM 3 H3 THR A 1 2.686 1.452 -1.018 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 25 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 26 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 27 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 28 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 29 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 39 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 40 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 50 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 51 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 52 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 53 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 54 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 55 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 56 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 57 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT HIS A 4 15.662 9.061 0.077 1.00 0.00 O +TER 60 HIS A 4 +END diff --git a/4AA-large/val/TNTT-traj-arrays.npz b/4AA-large/val/TNTT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9532cfc3f8239e63a9c582018aea70f0c8c2a9e8 --- /dev/null +++ b/4AA-large/val/TNTT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:286670e821b2077aa79604ee3735285653f12baadb59f1a688258bdd8e608915 +size 991242749 diff --git a/4AA-large/val/TNTT-traj-state0.pdb b/4AA-large/val/TNTT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef00e4858f319fc15ee008c92f4a751795a2e3c7 --- /dev/null +++ b/4AA-large/val/TNTT-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.687 1.450 -1.018 1.00 0.00 H +ATOM 3 H3 THR A 1 2.525 1.110 0.788 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 25 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 26 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 27 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 28 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 29 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 37 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 38 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 39 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 40 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 41 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 42 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 43 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 51 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 52 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 53 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 54 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 55 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 56 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 57 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT THR A 4 15.667 9.039 0.037 1.00 0.00 O +TER 60 THR A 4 +END diff --git a/4AA-large/val/TSQH-traj-arrays.npz b/4AA-large/val/TSQH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..43883097173c002e2b8ae7d5a1f2e99a3cbb9575 --- /dev/null +++ b/4AA-large/val/TSQH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0ff68c33cd7018c77dcdbe50ac8e7225f1f2d077ccdb57e57dd89a475f8a0b77 +size 1040410461 diff --git a/4AA-large/val/TSQH-traj-state0.pdb b/4AA-large/val/TSQH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..30a1658171729c8bca78fd326dc9431890dc1c94 --- /dev/null +++ b/4AA-large/val/TSQH-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.531 1.111 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.684 1.453 -1.016 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 25 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 26 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 39 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 40 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 41 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 42 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 43 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 53 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 54 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 55 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 56 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 57 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 58 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 59 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 60 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT HIS A 4 15.662 9.062 0.065 1.00 0.00 O +TER 63 HIS A 4 +END diff --git a/4AA-large/val/TTEG-traj-arrays.npz b/4AA-large/val/TTEG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9c08d6fcae1de1c358940d007d09ee5564cfd226 --- /dev/null +++ b/4AA-large/val/TTEG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b485528d4ebe435d22ed27d0dd46415c1aaa7c1c08e642d8b11961f747f73432 +size 890508025 diff --git a/4AA-large/val/TTEG-traj-state0.pdb b/4AA-large/val/TTEG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f1968cf5fbd6fb6c0e849ea3cb90dfca21120bb0 --- /dev/null +++ b/4AA-large/val/TTEG-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.535 1.114 0.801 1.00 0.00 H +ATOM 3 H3 THR A 1 2.671 1.454 -1.008 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 23 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 24 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 25 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 26 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 27 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 28 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 29 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 39 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 40 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 41 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 42 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 43 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 44 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 51 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 52 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 53 OXT GLY A 4 15.647 9.043 -0.015 1.00 0.00 O +TER 54 GLY A 4 +END diff --git a/4AA-large/val/TTKP-traj-arrays.npz b/4AA-large/val/TTKP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..61992d63913c6695696003f20a28b8107d798771 --- /dev/null +++ b/4AA-large/val/TTKP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a0785db3aaacc50f10fbd82fe926e6b9425f665d74eb16e23d6ea782800a01c3 +size 1123081838 diff --git a/4AA-large/val/TTKP-traj-state0.pdb b/4AA-large/val/TTKP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0bf628c4c4862179f30776c5df983732480d9d7f --- /dev/null +++ b/4AA-large/val/TTKP-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.537 1.115 0.803 1.00 0.00 H +ATOM 3 H3 THR A 1 2.670 1.454 -1.008 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 23 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 24 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 25 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 26 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 27 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 28 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 29 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 42 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 43 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 44 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 45 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 46 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 47 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 48 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 49 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 50 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 51 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 55 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 56 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 57 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 58 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 59 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 60 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 61 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 62 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 63 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 64 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 65 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 66 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 67 OXT PRO A 4 15.666 7.081 1.225 1.00 0.00 O +TER 68 PRO A 4 +END diff --git a/4AA-large/val/TVGR-traj-arrays.npz b/4AA-large/val/TVGR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ced5349c435d50e89ec024f1d7cfd03f2255d8e7 --- /dev/null +++ b/4AA-large/val/TVGR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c03fe9a90f221c88b8e2c49f5360957540a907db5874956f0260dcf979559390 +size 1075038384 diff --git a/4AA-large/val/TVGR-traj-state0.pdb b/4AA-large/val/TVGR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7ef7a1d351d1ee832fad23962ec8c05525d925d3 --- /dev/null +++ b/4AA-large/val/TVGR-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.534 1.112 0.799 1.00 0.00 H +ATOM 3 H3 THR A 1 2.678 1.450 -1.013 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 38 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 39 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 40 N ARG A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 41 H ARG A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 42 CA ARG A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 43 HA ARG A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 44 CB ARG A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 45 HB2 ARG A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 46 HB3 ARG A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 47 CG ARG A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 48 HG2 ARG A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 49 HG3 ARG A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 50 CD ARG A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 51 HD2 ARG A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 52 HD3 ARG A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 53 NE ARG A 4 17.928 6.182 -2.425 1.00 0.00 N +ATOM 54 HE ARG A 4 18.414 6.621 -1.655 1.00 0.00 H +ATOM 55 CZ ARG A 4 18.647 5.617 -3.389 1.00 0.00 C +ATOM 56 NH1 ARG A 4 18.080 5.020 -4.434 1.00 0.00 N +ATOM 57 HH11 ARG A 4 17.073 4.989 -4.509 1.00 0.00 H +ATOM 58 HH12 ARG A 4 18.659 4.601 -5.148 1.00 0.00 H +ATOM 59 NH2 ARG A 4 19.973 5.659 -3.287 1.00 0.00 N +ATOM 60 HH21 ARG A 4 20.400 6.113 -2.492 1.00 0.00 H +ATOM 61 HH22 ARG A 4 20.545 5.238 -4.004 1.00 0.00 H +ATOM 62 C ARG A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 63 O ARG A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 64 OXT ARG A 4 15.693 8.980 0.065 1.00 0.00 O +TER 65 ARG A 4 +END diff --git a/4AA-large/val/VAGD-traj-arrays.npz b/4AA-large/val/VAGD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2daf8fa34006ac16d74bffc93bd17e89680b03f6 --- /dev/null +++ b/4AA-large/val/VAGD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0bd6dbafa7c1f56627089923ddd581b81adf89bdd7d9bcefb21914a1d951c7fa +size 807790782 diff --git a/4AA-large/val/VAGD-traj-state0.pdb b/4AA-large/val/VAGD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6894faea538f3f288f632acde894dc8a891a4ed8 --- /dev/null +++ b/4AA-large/val/VAGD-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.785 1.460 -1.078 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.273 0.629 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 27 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 34 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 35 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 36 N ASP A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 37 H ASP A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 38 CA ASP A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 39 HA ASP A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 40 CB ASP A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 41 HB2 ASP A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 42 HB3 ASP A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 43 CG ASP A 4 15.910 6.917 -1.195 1.00 0.00 C +ATOM 44 OD1 ASP A 4 16.474 5.948 -0.620 1.00 0.00 O +ATOM 45 OD2 ASP A 4 16.497 7.889 -1.741 1.00 0.00 O +ATOM 46 C ASP A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 47 O ASP A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 48 OXT ASP A 4 15.691 8.987 0.099 1.00 0.00 O +TER 49 ASP A 4 +END diff --git a/4AA-large/val/VCRE-traj-arrays.npz b/4AA-large/val/VCRE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0beb03db5895794fb3363f6324cd8c745316e64f --- /dev/null +++ b/4AA-large/val/VCRE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3e2fc89d3fabd3a1be8aaf4bea62965e70a707ef487df7b1393634896a8d0987 +size 1156842653 diff --git a/4AA-large/val/VCRE-traj-state0.pdb b/4AA-large/val/VCRE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..acc2f5d75819c0dc6ef2368731b9f14ab40d358c --- /dev/null +++ b/4AA-large/val/VCRE-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.784 1.456 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.334 1.282 0.629 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 27 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 28 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 41 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 44 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 45 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 46 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 47 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 48 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 49 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 50 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 51 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 52 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 64 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 65 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 66 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 67 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT GLU A 4 15.666 9.052 0.043 1.00 0.00 O +TER 70 GLU A 4 +END diff --git a/4AA-large/val/VCSV-traj-arrays.npz b/4AA-large/val/VCSV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1819d085fc6f6cb209edf370d04679095cbf1881 --- /dev/null +++ b/4AA-large/val/VCSV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:730e47d56394fedf6472487895d88a4190003ceb549081933e7e8e1b3727f70c +size 957877553 diff --git a/4AA-large/val/VCSV-traj-state0.pdb b/4AA-large/val/VCSV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0956318ff22b42e19d1590d3208ad78608f45a30 --- /dev/null +++ b/4AA-large/val/VCSV-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.277 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.785 1.464 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 27 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 28 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 38 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 39 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 48 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 49 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 50 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 51 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 53 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 54 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT VAL A 4 15.666 9.050 0.059 1.00 0.00 O +TER 58 VAL A 4 +END diff --git a/4AA-large/val/VDAM-traj-arrays.npz b/4AA-large/val/VDAM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..296bbbc8f60db265df20355568739e63be2f9b63 --- /dev/null +++ b/4AA-large/val/VDAM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3e3bf4b11d8edc576d87d909595f4702959259cc88bfd9e7b93173d073be5796 +size 974751883 diff --git a/4AA-large/val/VDAM-traj-state0.pdb b/4AA-large/val/VDAM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6816dd51c1f84901c9e12e59073e31a6e8e8686c --- /dev/null +++ b/4AA-large/val/VDAM-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.783 1.459 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.274 0.629 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 27 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 28 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 29 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 38 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 49 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 50 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 51 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 52 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 53 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 54 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 55 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 56 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT MET A 4 15.665 9.048 0.060 1.00 0.00 O +TER 59 MET A 4 +END diff --git a/4AA-large/val/VDFP-traj-arrays.npz b/4AA-large/val/VDFP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4018b67069cdb832e5ce7035e5359f4e1610fe92 --- /dev/null +++ b/4AA-large/val/VDFP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:88fe6a4148d8265824627c29289a02b1593b2e0a9f38536099888e0605973937 +size 1090200837 diff --git a/4AA-large/val/VDFP-traj-state0.pdb b/4AA-large/val/VDFP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eb31666ab43d5bbabe7026e1d979cdd5b67594af --- /dev/null +++ b/4AA-large/val/VDFP-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.338 1.270 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.783 1.459 -1.075 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 27 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 28 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 29 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 39 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 40 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 41 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 42 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 43 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 44 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 45 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 46 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 47 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 48 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 49 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 53 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 54 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 55 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 56 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 57 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 58 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 59 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 60 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 61 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 62 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 63 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 64 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 65 OXT PRO A 4 15.666 7.078 1.226 1.00 0.00 O +TER 66 PRO A 4 +END diff --git a/4AA-large/val/VDNA-traj-arrays.npz b/4AA-large/val/VDNA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1ec3d03354a424becec5ce567db613ce6f083f28 --- /dev/null +++ b/4AA-large/val/VDNA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4f208be49404365283c3b8647c2c6225abf649f3f3a21e16d29d61b6bf937ba9 +size 924152431 diff --git a/4AA-large/val/VDNA-traj-state0.pdb b/4AA-large/val/VDNA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..271770b89184676bcdf7c64810c51754bf9ae402 --- /dev/null +++ b/4AA-large/val/VDNA-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.787 1.464 -1.078 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.275 0.628 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 27 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 28 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 29 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 39 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 40 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 41 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 42 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 43 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 52 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT ALA A 4 15.666 9.037 0.007 1.00 0.00 O +TER 56 ALA A 4 +END diff --git a/4AA-large/val/VDPI-traj-arrays.npz b/4AA-large/val/VDPI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a50a388056e03316fa7ebf295dc7c0ccfd250e3d --- /dev/null +++ b/4AA-large/val/VDPI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:17ee43c874fb1d8a3def397a627762dbe1950ce511db5397961cb12a719b5a92 +size 1075028178 diff --git a/4AA-large/val/VDPI-traj-state0.pdb b/4AA-large/val/VDPI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e6927ff4f92979db8fcce325837da5edcce2175f --- /dev/null +++ b/4AA-large/val/VDPI-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.788 1.461 -1.078 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.333 1.283 0.627 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 27 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 28 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 29 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 33 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 34 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 35 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 36 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 37 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 38 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 39 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 40 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 41 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 42 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 43 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 44 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 45 N ILE A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 46 H ILE A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 47 CA ILE A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 48 HA ILE A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 49 CB ILE A 4 8.641 9.861 -2.587 1.00 0.00 C +ATOM 50 HB ILE A 4 8.055 8.945 -2.671 1.00 0.00 H +ATOM 51 CG2 ILE A 4 8.252 10.597 -1.309 1.00 0.00 C +ATOM 52 HG21 ILE A 4 8.837 11.513 -1.224 1.00 0.00 H +ATOM 53 HG22 ILE A 4 7.191 10.845 -1.341 1.00 0.00 H +ATOM 54 HG23 ILE A 4 8.449 9.959 -0.447 1.00 0.00 H +ATOM 55 CG1 ILE A 4 8.364 10.754 -3.792 1.00 0.00 C +ATOM 56 HG12 ILE A 4 8.949 11.670 -3.708 1.00 0.00 H +ATOM 57 HG13 ILE A 4 8.642 10.228 -4.705 1.00 0.00 H +ATOM 58 CD1 ILE A 4 6.880 11.101 -3.837 1.00 0.00 C +ATOM 59 HD11 ILE A 4 6.601 11.627 -2.924 1.00 0.00 H +ATOM 60 HD12 ILE A 4 6.681 11.739 -4.698 1.00 0.00 H +ATOM 61 HD13 ILE A 4 6.294 10.185 -3.921 1.00 0.00 H +ATOM 62 C ILE A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 63 O ILE A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 64 OXT ILE A 4 10.714 11.498 -3.529 1.00 0.00 O +TER 65 ILE A 4 +END diff --git a/4AA-large/val/VECE-traj-arrays.npz b/4AA-large/val/VECE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5fd6973e8fd8684f6426d27d34df33c1ac02c37d --- /dev/null +++ b/4AA-large/val/VECE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:083360f2b75b0f19c8aefaef7ffe804c5136d6237d81d69b8d37755cf877968e +size 1008189957 diff --git a/4AA-large/val/VECE-traj-state0.pdb b/4AA-large/val/VECE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cdd25d0093ddeac686e07a30563714d26277f70b --- /dev/null +++ b/4AA-large/val/VECE-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.338 1.274 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.787 1.463 -1.079 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 30 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 31 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 32 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 42 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 43 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 55 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 56 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 57 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 58 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT GLU A 4 15.666 9.052 0.060 1.00 0.00 O +TER 61 GLU A 4 +END diff --git a/4AA-large/val/VEGP-traj-arrays.npz b/4AA-large/val/VEGP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a64423431a9b6e0dd795394a9572cc4a5faec862 --- /dev/null +++ b/4AA-large/val/VEGP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fdd1554f67dd241f3d81e20a89a2d020b650cb9ac9857aa092616be8c3e75cbf +size 925236364 diff --git a/4AA-large/val/VEGP-traj-state0.pdb b/4AA-large/val/VEGP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..82275ca6a38ff534d3d54d2d1406da4d704b4499 --- /dev/null +++ b/4AA-large/val/VEGP-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.334 1.274 0.625 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.785 1.464 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 30 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 31 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 32 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 39 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 40 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 41 N PRO A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 42 CD PRO A 4 11.766 8.966 0.000 1.00 0.00 C +ATOM 43 HD2 PRO A 4 11.462 9.224 1.014 1.00 0.00 H +ATOM 44 HD3 PRO A 4 10.891 8.951 -0.649 1.00 0.00 H +ATOM 45 CG PRO A 4 12.850 9.862 -0.522 1.00 0.00 C +ATOM 46 HG2 PRO A 4 12.817 10.809 0.016 1.00 0.00 H +ATOM 47 HG3 PRO A 4 12.702 10.045 -1.586 1.00 0.00 H +ATOM 48 CB PRO A 4 14.149 9.132 -0.276 1.00 0.00 C +ATOM 49 HB2 PRO A 4 14.650 9.573 0.586 1.00 0.00 H +ATOM 50 HB3 PRO A 4 14.786 9.227 -1.155 1.00 0.00 H +ATOM 51 CA PRO A 4 13.845 7.632 0.000 1.00 0.00 C +ATOM 52 HA PRO A 4 14.237 7.132 -0.886 1.00 0.00 H +ATOM 53 C PRO A 4 14.383 6.948 1.248 1.00 0.00 C +ATOM 54 O PRO A 4 13.614 6.443 2.064 1.00 0.00 O +ATOM 55 OXT PRO A 4 15.669 7.024 1.228 1.00 0.00 O +TER 56 PRO A 4 +END diff --git a/4AA-large/val/VERL-traj-arrays.npz b/4AA-large/val/VERL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4586e7c9ac9ba7d8dd0a23d9ca713a06af016cb7 --- /dev/null +++ b/4AA-large/val/VERL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:44bb0737c74cfe7c48f2fb937015117390cfc2231a9aab7f4fac95071cb38c6d +size 1287532132 diff --git a/4AA-large/val/VERL-traj-state0.pdb b/4AA-large/val/VERL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5b19b11aed52a975e8dfeb86d24922a5c109f0a7 --- /dev/null +++ b/4AA-large/val/VERL-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.333 1.280 0.627 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.788 1.462 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 30 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 31 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 32 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 45 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 46 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 47 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 48 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 49 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 50 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 51 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 52 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 53 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 54 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 55 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 56 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 65 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 66 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 67 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 68 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 69 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 70 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 71 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 72 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 73 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 74 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 75 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT LEU A 4 15.667 9.062 0.034 1.00 0.00 O +TER 78 LEU A 4 +END diff --git a/4AA-large/val/VGPL-traj-arrays.npz b/4AA-large/val/VGPL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..efa76077ccd8b1cdd9d4513cf13dc2e6e13564ad --- /dev/null +++ b/4AA-large/val/VGPL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4d1c446f87c36899c9c91ba4ac778831682de8621bfb3c7f8c5d3afa37db7f61 +size 991310418 diff --git a/4AA-large/val/VGPL-traj-state0.pdb b/4AA-large/val/VGPL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0be9b8c7b7c8d50c6a3c5a12c7855969c75abad0 --- /dev/null +++ b/4AA-large/val/VGPL-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.339 1.264 0.630 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.781 1.461 -1.075 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 24 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 25 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 26 N PRO A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 27 CD PRO A 3 10.397 4.262 0.000 1.00 0.00 C +ATOM 28 HD2 PRO A 3 10.493 3.875 -1.014 1.00 0.00 H +ATOM 29 HD3 PRO A 3 9.995 3.484 0.649 1.00 0.00 H +ATOM 30 CG PRO A 3 11.682 4.834 0.522 1.00 0.00 C +ATOM 31 HG2 PRO A 3 12.516 4.384 -0.016 1.00 0.00 H +ATOM 32 HG3 PRO A 3 11.780 4.620 1.586 1.00 0.00 H +ATOM 33 CB PRO A 3 11.606 6.322 0.276 1.00 0.00 C +ATOM 34 HB2 PRO A 3 12.224 6.575 -0.586 1.00 0.00 H +ATOM 35 HB3 PRO A 3 11.974 6.851 1.155 1.00 0.00 H +ATOM 36 CA PRO A 3 10.127 6.717 0.000 1.00 0.00 C +ATOM 37 HA PRO A 3 9.853 7.290 0.886 1.00 0.00 H +ATOM 38 C PRO A 3 9.753 7.503 -1.248 1.00 0.00 C +ATOM 39 O PRO A 3 8.960 7.039 -2.064 1.00 0.00 O +ATOM 40 N LEU A 4 10.329 8.699 -1.396 1.00 0.00 N +ATOM 41 H LEU A 4 10.975 9.038 -0.698 1.00 0.00 H +ATOM 42 CA LEU A 4 10.055 9.544 -2.541 1.00 0.00 C +ATOM 43 HA LEU A 4 10.340 9.021 -3.455 1.00 0.00 H +ATOM 44 CB LEU A 4 8.574 9.896 -2.622 1.00 0.00 C +ATOM 45 HB2 LEU A 4 7.987 8.982 -2.716 1.00 0.00 H +ATOM 46 HB3 LEU A 4 8.276 10.428 -1.718 1.00 0.00 H +ATOM 47 CG LEU A 4 8.328 10.784 -3.838 1.00 0.00 C +ATOM 48 HG LEU A 4 8.915 11.698 -3.745 1.00 0.00 H +ATOM 49 CD1 LEU A 4 8.744 10.040 -5.103 1.00 0.00 C +ATOM 50 HD11 LEU A 4 8.158 9.126 -5.197 1.00 0.00 H +ATOM 51 HD12 LEU A 4 8.569 10.675 -5.972 1.00 0.00 H +ATOM 52 HD13 LEU A 4 9.803 9.788 -5.045 1.00 0.00 H +ATOM 53 CD2 LEU A 4 6.847 11.136 -3.919 1.00 0.00 C +ATOM 54 HD21 LEU A 4 6.549 11.668 -3.015 1.00 0.00 H +ATOM 55 HD22 LEU A 4 6.671 11.771 -4.787 1.00 0.00 H +ATOM 56 HD23 LEU A 4 6.260 10.223 -4.012 1.00 0.00 H +ATOM 57 C LEU A 4 10.840 10.846 -2.461 1.00 0.00 C +ATOM 58 O LEU A 4 11.586 11.067 -1.510 1.00 0.00 O +ATOM 59 OXT LEU A 4 10.618 11.546 -3.520 1.00 0.00 O +TER 60 LEU A 4 +END diff --git a/4AA-large/val/VGPY-traj-arrays.npz b/4AA-large/val/VGPY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0f54b965b6427ed50a50202bbaea76481eaf3e98 --- /dev/null +++ b/4AA-large/val/VGPY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:95ad0618c7e47b52237f610d7174f8a19ac8b91128e36089895b989aab1cb83b +size 1024524469 diff --git a/4AA-large/val/VGPY-traj-state0.pdb b/4AA-large/val/VGPY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..966751ffcd8b8ab5934976ccf4974a424a757b82 --- /dev/null +++ b/4AA-large/val/VGPY-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.335 1.273 0.627 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.790 1.459 -1.080 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 24 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 25 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 26 N PRO A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 27 CD PRO A 3 10.397 4.262 0.000 1.00 0.00 C +ATOM 28 HD2 PRO A 3 10.493 3.875 -1.014 1.00 0.00 H +ATOM 29 HD3 PRO A 3 9.995 3.484 0.649 1.00 0.00 H +ATOM 30 CG PRO A 3 11.682 4.834 0.522 1.00 0.00 C +ATOM 31 HG2 PRO A 3 12.516 4.384 -0.016 1.00 0.00 H +ATOM 32 HG3 PRO A 3 11.780 4.620 1.586 1.00 0.00 H +ATOM 33 CB PRO A 3 11.606 6.322 0.276 1.00 0.00 C +ATOM 34 HB2 PRO A 3 12.224 6.575 -0.586 1.00 0.00 H +ATOM 35 HB3 PRO A 3 11.974 6.851 1.155 1.00 0.00 H +ATOM 36 CA PRO A 3 10.127 6.717 0.000 1.00 0.00 C +ATOM 37 HA PRO A 3 9.853 7.290 0.886 1.00 0.00 H +ATOM 38 C PRO A 3 9.753 7.503 -1.248 1.00 0.00 C +ATOM 39 O PRO A 3 8.960 7.039 -2.064 1.00 0.00 O +ATOM 40 N TYR A 4 10.329 8.699 -1.396 1.00 0.00 N +ATOM 41 H TYR A 4 10.975 9.038 -0.698 1.00 0.00 H +ATOM 42 CA TYR A 4 10.055 9.544 -2.541 1.00 0.00 C +ATOM 43 HA TYR A 4 10.340 9.021 -3.455 1.00 0.00 H +ATOM 44 CB TYR A 4 8.574 9.896 -2.622 1.00 0.00 C +ATOM 45 HB2 TYR A 4 7.987 8.982 -2.716 1.00 0.00 H +ATOM 46 HB3 TYR A 4 8.276 10.428 -1.718 1.00 0.00 H +ATOM 47 CG TYR A 4 8.331 10.775 -3.826 1.00 0.00 C +ATOM 48 CD1 TYR A 4 7.038 11.230 -4.110 1.00 0.00 C +ATOM 49 HD1 TYR A 4 6.207 10.950 -3.463 1.00 0.00 H +ATOM 50 CE1 TYR A 4 6.813 12.046 -5.226 1.00 0.00 C +ATOM 51 HE1 TYR A 4 5.806 12.400 -5.448 1.00 0.00 H +ATOM 52 CZ TYR A 4 7.880 12.405 -6.057 1.00 0.00 C +ATOM 53 OH TYR A 4 7.661 13.197 -7.141 1.00 0.00 O +ATOM 54 HH TYR A 4 6.741 13.450 -7.241 1.00 0.00 H +ATOM 55 CE2 TYR A 4 9.173 11.950 -5.773 1.00 0.00 C +ATOM 56 HE2 TYR A 4 10.004 12.230 -6.420 1.00 0.00 H +ATOM 57 CD2 TYR A 4 9.399 11.135 -4.657 1.00 0.00 C +ATOM 58 HD2 TYR A 4 10.405 10.781 -4.435 1.00 0.00 H +ATOM 59 C TYR A 4 10.840 10.846 -2.461 1.00 0.00 C +ATOM 60 O TYR A 4 11.586 11.067 -1.510 1.00 0.00 O +ATOM 61 OXT TYR A 4 10.634 11.538 -3.523 1.00 0.00 O +TER 62 TYR A 4 +END diff --git a/4AA-large/val/VHFN-traj-arrays.npz b/4AA-large/val/VHFN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2f696f4f550db228d9de5f6185c6cdbd642ede22 --- /dev/null +++ b/4AA-large/val/VHFN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7849ba9a6034319ed575a169855be142bf0729e55efd0ff96e18c7a205a4b219 +size 1173938706 diff --git a/4AA-large/val/VHFN-traj-state0.pdb b/4AA-large/val/VHFN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8f8e9bd6e6b4af902f9207abc0c7d2c34e9cfe7 --- /dev/null +++ b/4AA-large/val/VHFN-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.785 1.466 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.278 0.632 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 27 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 28 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 29 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 30 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 31 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 32 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 33 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 34 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 44 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 45 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 46 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 47 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 48 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 49 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 50 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 51 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 52 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 53 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 54 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 64 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 65 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 66 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 67 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 68 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ASN A 4 15.665 9.067 0.031 1.00 0.00 O +TER 71 ASN A 4 +END diff --git a/4AA-large/val/VHGC-traj-arrays.npz b/4AA-large/val/VHGC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..00d2d8cc27f68c38cfb0c0ecfa6b720739cbe27f --- /dev/null +++ b/4AA-large/val/VHGC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:676e660dfeb5b5fb621473b89fa59f463f311e305ce80191330aaba7ab19834e +size 908402209 diff --git a/4AA-large/val/VHGC-traj-state0.pdb b/4AA-large/val/VHGC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aa84f4b1913799c7b8974ea07b88ea052b6a18d2 --- /dev/null +++ b/4AA-large/val/VHGC-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.338 1.267 0.630 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.783 1.455 -1.076 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 27 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 28 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 29 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 30 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 31 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 32 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 33 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 34 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 41 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 42 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 43 N CYS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 44 H CYS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 45 CA CYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 46 HA CYS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 47 CB CYS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 48 HB2 CYS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 49 HB3 CYS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 50 SG CYS A 4 16.185 6.815 -1.366 1.00 0.00 S +ATOM 51 HG CYS A 4 16.203 6.150 -2.518 1.00 0.00 H +ATOM 52 C CYS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 53 O CYS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 54 OXT CYS A 4 15.694 8.974 0.049 1.00 0.00 O +TER 55 CYS A 4 +END diff --git a/4AA-large/val/VHLT-traj-arrays.npz b/4AA-large/val/VHLT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ed8af017e9f95021a3536d551e341efab6f6ef89 --- /dev/null +++ b/4AA-large/val/VHLT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e9e4c908c0c722b27442843af8b064df4347301b7c104d4e2adb78e217b3b16 +size 1155536690 diff --git a/4AA-large/val/VHLT-traj-state0.pdb b/4AA-large/val/VHLT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d33b97b6284bed837bf688a2d6ff302f092a0bd4 --- /dev/null +++ b/4AA-large/val/VHLT-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-14 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.340 1.273 0.635 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.775 1.469 -1.073 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 27 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 28 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 29 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 30 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 31 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 32 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 33 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 34 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 46 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 47 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 48 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 49 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 51 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 52 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 61 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 62 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 63 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 64 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 65 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 66 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 67 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT THR A 4 15.667 9.044 0.029 1.00 0.00 O +TER 70 THR A 4 +END diff --git a/4AA-large/val/VKIN-traj-arrays.npz b/4AA-large/val/VKIN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8d40399499084d4362c928139dbb9382b2c0a464 --- /dev/null +++ b/4AA-large/val/VKIN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:22b5e1048c483e8e09e1c9d1529cd9adae908f9348d27edbb468875cac0433e9 +size 1241213709 diff --git a/4AA-large/val/VKIN-traj-state0.pdb b/4AA-large/val/VKIN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d481b45a0cfeb9caf8ce55a7aeb065dbbe83c8c5 --- /dev/null +++ b/4AA-large/val/VKIN-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.339 1.274 0.633 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.786 1.460 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 33 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 34 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 35 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 36 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 37 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 38 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 39 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 46 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 47 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 48 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 49 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 50 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 51 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 52 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 53 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 54 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 55 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 56 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 57 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 58 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 68 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 69 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 70 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 71 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 72 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT ASN A 4 15.664 9.065 0.061 1.00 0.00 O +TER 75 ASN A 4 +END diff --git a/4AA-large/val/VMCS-traj-arrays.npz b/4AA-large/val/VMCS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bbc1cfe7328123cf6db2924296e60c62e5f75cf2 --- /dev/null +++ b/4AA-large/val/VMCS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5534b6ebf63bde296f296dc9c296b4a8dcbb2fc426d69cd1a0c38134b6c2fcae +size 974798259 diff --git a/4AA-large/val/VMCS-traj-state0.pdb b/4AA-large/val/VMCS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6d3901cf282f2976c248c0c5ad63c0bde673739b --- /dev/null +++ b/4AA-large/val/VMCS-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.790 1.468 -1.080 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.332 1.275 0.623 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 30 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 31 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 32 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 33 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 34 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 44 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 45 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 55 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 56 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT SER A 4 15.666 9.048 0.044 1.00 0.00 O +TER 59 SER A 4 +END diff --git a/4AA-large/val/VMED-traj-arrays.npz b/4AA-large/val/VMED-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b20960b16762517560e2ebf280e38c700854da84 --- /dev/null +++ b/4AA-large/val/VMED-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2618b1fff3a7ea0a14aa9dfa682daa203e6c5af269511360c85df7cdfa04c7a0 +size 1057695776 diff --git a/4AA-large/val/VMED-traj-state0.pdb b/4AA-large/val/VMED-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8b1e0dc94f19a06224c2b151b09a44c0a850d6ef --- /dev/null +++ b/4AA-large/val/VMED-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.335 1.274 0.627 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.792 1.466 -1.082 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 30 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 31 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 32 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 33 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 34 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 44 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 45 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 46 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 47 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 48 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 49 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 59 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 60 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 61 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ASP A 4 15.664 9.060 0.084 1.00 0.00 O +TER 64 ASP A 4 +END diff --git a/4AA-large/val/VNFA-traj-arrays.npz b/4AA-large/val/VNFA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8327ee8c163b43e5d13cf4a9a08530a7e62993fb --- /dev/null +++ b/4AA-large/val/VNFA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4b0a1bcbadea0cb25473a19a179280e100170965e6fbf5126965b3431008b98c +size 1057057888 diff --git a/4AA-large/val/VNFA-traj-state0.pdb b/4AA-large/val/VNFA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d341ef7eca1e119100d0c8188ecd0f5344c829a8 --- /dev/null +++ b/4AA-large/val/VNFA-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.336 1.276 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.781 1.452 -1.075 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 27 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 28 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 29 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 30 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 31 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 41 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 42 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 43 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 44 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 45 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 46 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 47 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 48 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 49 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 50 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 51 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ALA A 4 15.666 9.035 -0.017 1.00 0.00 O +TER 64 ALA A 4 +END diff --git a/4AA-large/val/VNSA-traj-arrays.npz b/4AA-large/val/VNSA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6c99fcbb6c01104786f066bc949ecd5ad143f5c1 --- /dev/null +++ b/4AA-large/val/VNSA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:768b55197be6dbe777b781e060d208d4fd823a0a5b69defa11c50b64629edf19 +size 908133349 diff --git a/4AA-large/val/VNSA-traj-state0.pdb b/4AA-large/val/VNSA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8deb01ab0ad5e9b58d260d10da6681f2a9b0e87f --- /dev/null +++ b/4AA-large/val/VNSA-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.789 1.459 -1.079 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.271 0.627 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 27 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 28 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 29 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 30 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 31 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 41 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 42 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 51 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ALA A 4 15.666 9.033 0.017 1.00 0.00 O +TER 55 ALA A 4 +END diff --git a/4AA-large/val/VNSC-traj-arrays.npz b/4AA-large/val/VNSC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..75c90241a07cebbebb3f7fd17bf969ca5fd801a5 --- /dev/null +++ b/4AA-large/val/VNSC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5bf10cbc908f05c34d11efed01d67ccaed12e72a7998a4e60832b6939cade71b +size 924790727 diff --git a/4AA-large/val/VNSC-traj-state0.pdb b/4AA-large/val/VNSC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..17e19973f3fb74e3ff50c3577516a6989b6ae980 --- /dev/null +++ b/4AA-large/val/VNSC-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.338 1.273 0.632 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.781 1.461 -1.075 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 27 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 28 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 29 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 30 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 31 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 41 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 42 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 52 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 53 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT CYS A 4 15.665 9.044 0.044 1.00 0.00 O +TER 56 CYS A 4 +END diff --git a/4AA-large/val/VNSP-traj-arrays.npz b/4AA-large/val/VNSP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2c67d436e89351fae016d5cd6e889815cf9fc1ee --- /dev/null +++ b/4AA-large/val/VNSP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e81743e1a78c82acf0f942d5f468e7516497143bda0a831e93d9f8a342b9806a +size 974369055 diff --git a/4AA-large/val/VNSP-traj-state0.pdb b/4AA-large/val/VNSP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7e78e55f186b1afd050e0b1cc2c5dbd5d32566f6 --- /dev/null +++ b/4AA-large/val/VNSP-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.784 1.464 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.276 0.628 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 27 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 28 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 29 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 30 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 31 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 41 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 42 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 46 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 47 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 48 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 49 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 50 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 51 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 52 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 53 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 54 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 55 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 56 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 57 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 58 OXT PRO A 4 15.665 7.085 1.228 1.00 0.00 O +TER 59 PRO A 4 +END diff --git a/4AA-large/val/VPAA-traj-arrays.npz b/4AA-large/val/VPAA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..06fff9bec7c97da62b3e6609fc9c59ff2de9d1e1 --- /dev/null +++ b/4AA-large/val/VPAA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4a6a5a9456db72e3fa5845e84dbf1ed644f88a8563c582b514843bea9ff3271e +size 891801309 diff --git a/4AA-large/val/VPAA-traj-state0.pdb b/4AA-large/val/VPAA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e7fdb9a8edae3666b132b6cd7bb7dac6c4388b9a --- /dev/null +++ b/4AA-large/val/VPAA-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.788 1.454 -1.079 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.267 0.625 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 21 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 22 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 23 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 24 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 25 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 26 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 27 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 28 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 29 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 30 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 31 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 32 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 33 N ALA A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 34 H ALA A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 35 CA ALA A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 36 HA ALA A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 37 CB ALA A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 38 HB1 ALA A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 39 HB2 ALA A 3 10.329 0.627 3.491 1.00 0.00 H +ATOM 40 HB3 ALA A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 41 C ALA A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 42 O ALA A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 43 N ALA A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 44 H ALA A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 45 CA ALA A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 46 HA ALA A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 47 CB ALA A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 48 HB1 ALA A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 49 HB2 ALA A 4 15.392 3.700 3.543 1.00 0.00 H +ATOM 50 HB3 ALA A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 51 C ALA A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 52 O ALA A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 53 OXT ALA A 4 15.655 1.631 4.723 1.00 0.00 O +TER 54 ALA A 4 +END diff --git a/4AA-large/val/VPIF-traj-arrays.npz b/4AA-large/val/VPIF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7f0bd1ad472a9343a09ebde7ff32fbae348df69d --- /dev/null +++ b/4AA-large/val/VPIF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a36e7c283263f018b4bd122801766bdbc5747395de36a956396109d97e1f219e +size 1205742911 diff --git a/4AA-large/val/VPIF-traj-state0.pdb b/4AA-large/val/VPIF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4a0f180850f138a40a87a04565852752f14ce047 --- /dev/null +++ b/4AA-large/val/VPIF-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.785 1.453 -1.076 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.338 1.274 0.632 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 21 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 22 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 23 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 24 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 25 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 26 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 27 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 28 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 29 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 30 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 31 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 32 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 33 N ILE A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 34 H ILE A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 35 CA ILE A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 36 HA ILE A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 37 CB ILE A 3 9.809 1.064 2.587 1.00 0.00 C +ATOM 38 HB ILE A 3 8.729 0.947 2.671 1.00 0.00 H +ATOM 39 CG2 ILE A 3 10.296 0.389 1.309 1.00 0.00 C +ATOM 40 HG21 ILE A 3 11.376 0.505 1.224 1.00 0.00 H +ATOM 41 HG22 ILE A 3 10.046 -0.672 1.341 1.00 0.00 H +ATOM 42 HG23 ILE A 3 9.812 0.849 0.447 1.00 0.00 H +ATOM 43 CG1 ILE A 3 10.486 0.420 3.792 1.00 0.00 C +ATOM 44 HG12 ILE A 3 11.566 0.536 3.708 1.00 0.00 H +ATOM 45 HG13 ILE A 3 10.139 0.902 4.705 1.00 0.00 H +ATOM 46 CD1 ILE A 3 10.137 -1.064 3.837 1.00 0.00 C +ATOM 47 HD11 ILE A 3 10.484 -1.548 2.924 1.00 0.00 H +ATOM 48 HD12 ILE A 3 10.620 -1.526 4.698 1.00 0.00 H +ATOM 49 HD13 ILE A 3 9.057 -1.182 3.921 1.00 0.00 H +ATOM 50 C ILE A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 51 O ILE A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 52 N PHE A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 53 H PHE A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 54 CA PHE A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 55 HA PHE A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 56 CB PHE A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 57 HB2 PHE A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 58 HB3 PHE A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 59 CG PHE A 4 15.802 3.853 3.553 1.00 0.00 C +ATOM 60 CD1 PHE A 4 16.357 5.138 3.563 1.00 0.00 C +ATOM 61 HD1 PHE A 4 15.707 6.013 3.542 1.00 0.00 H +ATOM 62 CE1 PHE A 4 17.747 5.300 3.602 1.00 0.00 C +ATOM 63 HE1 PHE A 4 18.179 6.301 3.609 1.00 0.00 H +ATOM 64 CZ PHE A 4 18.582 4.177 3.630 1.00 0.00 C +ATOM 65 HZ PHE A 4 19.664 4.303 3.659 1.00 0.00 H +ATOM 66 CE2 PHE A 4 18.027 2.892 3.620 1.00 0.00 C +ATOM 67 HE2 PHE A 4 18.677 2.017 3.642 1.00 0.00 H +ATOM 68 CD2 PHE A 4 16.637 2.730 3.582 1.00 0.00 C +ATOM 69 HD2 PHE A 4 16.205 1.729 3.574 1.00 0.00 H +ATOM 70 C PHE A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 71 O PHE A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 72 OXT PHE A 4 15.653 1.572 4.727 1.00 0.00 O +TER 73 PHE A 4 +END diff --git a/4AA-large/val/VPSD-traj-arrays.npz b/4AA-large/val/VPSD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ebb5c86ed9544916ea9aa0822ec23709e932345b --- /dev/null +++ b/4AA-large/val/VPSD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b72679fe3965de50c2dede0092a6139b2d72324171ec3fb7287dcff36a82792d +size 941434285 diff --git a/4AA-large/val/VPSD-traj-state0.pdb b/4AA-large/val/VPSD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a3ef66683ad823cff12bc0301fd3c1a300bd927d --- /dev/null +++ b/4AA-large/val/VPSD-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.782 1.460 -1.076 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.339 1.268 0.632 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 21 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 22 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 23 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 24 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 25 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 26 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 27 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 28 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 29 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 30 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 31 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 32 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 33 N SER A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 34 H SER A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 35 CA SER A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 36 HA SER A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 37 CB SER A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 38 HB2 SER A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 39 HB3 SER A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 40 OG SER A 3 10.484 0.492 3.762 1.00 0.00 O +ATOM 41 HG SER A 3 10.279 -0.445 3.813 1.00 0.00 H +ATOM 42 C SER A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 43 O SER A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 44 N ASP A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 45 H ASP A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 46 CA ASP A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 47 HA ASP A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 48 CB ASP A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 49 HB2 ASP A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 50 HB3 ASP A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 51 CG ASP A 4 15.829 3.708 3.555 1.00 0.00 C +ATOM 52 OD1 ASP A 4 16.436 3.714 2.451 1.00 0.00 O +ATOM 53 OD2 ASP A 4 16.373 3.724 4.691 1.00 0.00 O +ATOM 54 C ASP A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 55 O ASP A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 56 OXT ASP A 4 15.656 1.554 4.710 1.00 0.00 O +TER 57 ASP A 4 +END diff --git a/4AA-large/val/VQIS-traj-arrays.npz b/4AA-large/val/VQIS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf2d3e8315dec0f135b0afe27cb2fcf46f5478ce --- /dev/null +++ b/4AA-large/val/VQIS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:908591b28473bb44dc9a196fa02173651b69bde4e9a367112ebeb099f0af2ad3 +size 1107930378 diff --git a/4AA-large/val/VQIS-traj-state0.pdb b/4AA-large/val/VQIS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ae4dbbcf422461bc32b674856618f0f86e4d4b1 --- /dev/null +++ b/4AA-large/val/VQIS-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.786 1.457 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.269 0.629 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 30 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 31 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 32 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 33 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 34 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 41 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 42 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 43 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 44 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 45 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 46 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 47 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 48 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 49 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 50 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 51 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 52 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 53 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 63 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 64 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT SER A 4 15.666 9.049 0.042 1.00 0.00 O +TER 67 SER A 4 +END diff --git a/4AA-large/val/VQTT-traj-arrays.npz b/4AA-large/val/VQTT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e58926ecada57b1854cc90f1ff88a5f3042a0789 --- /dev/null +++ b/4AA-large/val/VQTT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ec00ed28425a82f6d4fd367d100fea58761b906212955e0e6f2a8af15fc11f30 +size 1074748648 diff --git a/4AA-large/val/VQTT-traj-state0.pdb b/4AA-large/val/VQTT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..19c374934e5d0c891083baaa7d53b5ef587f5171 --- /dev/null +++ b/4AA-large/val/VQTT-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.340 1.268 0.632 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.779 1.461 -1.074 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 30 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 31 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 32 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 33 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 34 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 42 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 43 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 44 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 45 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 46 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 47 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 48 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 56 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 57 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 58 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 59 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 60 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 61 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 62 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT THR A 4 15.667 9.039 0.037 1.00 0.00 O +TER 65 THR A 4 +END diff --git a/4AA-large/val/VRID-traj-arrays.npz b/4AA-large/val/VRID-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..671f4d11c5677cdbeacc178d450e5f69674d0825 --- /dev/null +++ b/4AA-large/val/VRID-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f3e965418b9944f0213f64c11623a9a9b6189156a377b9c99aa9f5e05a3807cd +size 1241671267 diff --git a/4AA-large/val/VRID-traj-state0.pdb b/4AA-large/val/VRID-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d006c94fa427dbff8614d7107f39b78896befe3d --- /dev/null +++ b/4AA-large/val/VRID-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.338 1.272 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.782 1.458 -1.076 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 33 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 34 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 35 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 36 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 37 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 38 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 39 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 40 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 41 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 48 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 49 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 50 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 51 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 52 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 53 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 54 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 55 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 56 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 57 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 58 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 59 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 60 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 69 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 70 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 71 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 72 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT ASP A 4 15.664 9.059 0.089 1.00 0.00 O +TER 75 ASP A 4 +END diff --git a/4AA-large/val/VRLQ-traj-arrays.npz b/4AA-large/val/VRLQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..87564686f024a2342041e4d90e2023ac334277b2 --- /dev/null +++ b/4AA-large/val/VRLQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4939887eb75d57541da392728020272996da7c87050f1cec279f0626b42fc838 +size 1325127717 diff --git a/4AA-large/val/VRLQ-traj-state0.pdb b/4AA-large/val/VRLQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9315f1215e942c2caf04edd356763e15c4dfee24 --- /dev/null +++ b/4AA-large/val/VRLQ-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.785 1.457 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.275 0.631 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 33 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 34 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 35 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 36 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 37 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 38 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 39 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 40 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 41 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 51 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 53 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 54 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 55 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 56 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 57 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 58 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 59 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 60 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 69 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 70 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 71 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 72 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 73 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 74 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 75 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 76 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 77 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT GLN A 4 15.665 9.056 0.057 1.00 0.00 O +TER 80 GLN A 4 +END diff --git a/4AA-large/val/VSNK-traj-arrays.npz b/4AA-large/val/VSNK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..66ce2c0063bebba4773759c551c9c9913c10badd --- /dev/null +++ b/4AA-large/val/VSNK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:30f98fe94f166a26142dff64802b8ae525c5774804026339bf375523cadefdfb +size 1107520709 diff --git a/4AA-large/val/VSNK-traj-state0.pdb b/4AA-large/val/VSNK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b370dec2bf5504b23adc99ad64143858b31107b5 --- /dev/null +++ b/4AA-large/val/VSNK-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.335 1.285 0.632 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.783 1.458 -1.076 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 27 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 28 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 38 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 39 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 40 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 41 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 42 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 56 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 58 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 59 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 60 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 61 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 62 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 63 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 64 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LYS A 4 15.666 9.055 0.049 1.00 0.00 O +TER 67 LYS A 4 +END diff --git a/4AA-large/val/VSSL-traj-arrays.npz b/4AA-large/val/VSSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..95780e91c71a1043c268bbe9c45a21736056cb43 --- /dev/null +++ b/4AA-large/val/VSSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb8158211654c065fa350abf0fec33127759443cbae32ea56f63e540570c0824 +size 1007711857 diff --git a/4AA-large/val/VSSL-traj-state0.pdb b/4AA-large/val/VSSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..10bc0f5c97fb052377b15632a6f627edef633581 --- /dev/null +++ b/4AA-large/val/VSSL-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.338 1.271 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.785 1.460 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 27 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 28 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 38 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 39 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 49 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 58 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT LEU A 4 15.666 9.061 0.053 1.00 0.00 O +TER 61 LEU A 4 +END diff --git a/4AA-large/val/VSTL-traj-arrays.npz b/4AA-large/val/VSTL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d70d61c7a31e502ac172f82dd28a22be4e4020ea --- /dev/null +++ b/4AA-large/val/VSTL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7c5db6955278dc9738512e7d421a0ce40ee941e8d22b6d146b4b174dea9fc5c7 +size 1057512929 diff --git a/4AA-large/val/VSTL-traj-state0.pdb b/4AA-large/val/VSTL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ceb551cf299a912d868a951c072abc269f39ece0 --- /dev/null +++ b/4AA-large/val/VSTL-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.776 1.460 -1.072 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.338 1.279 0.635 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 27 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 28 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 37 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 38 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 39 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 40 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 41 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 42 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 54 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 55 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 56 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 57 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 58 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 59 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 60 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT LEU A 4 15.666 9.060 0.057 1.00 0.00 O +TER 64 LEU A 4 +END diff --git a/4AA-large/val/VSYG-traj-arrays.npz b/4AA-large/val/VSYG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e087f234bcd5b1a82b4582500f2a8089e71944b2 --- /dev/null +++ b/4AA-large/val/VSYG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:57540e639212ba27c2e4e6d053b15d39b171e873b6b5c664c96f99d87e861f86 +size 973437154 diff --git a/4AA-large/val/VSYG-traj-state0.pdb b/4AA-large/val/VSYG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aa5cc72a0839a517573ef3c5833b4b49346b4878 --- /dev/null +++ b/4AA-large/val/VSYG-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.338 1.273 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.788 1.459 -1.079 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 27 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 28 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 38 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 39 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 40 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 41 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 42 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 43 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 44 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 45 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 46 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 47 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 48 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 49 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 56 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 57 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 58 OXT GLY A 4 15.647 9.040 -0.045 1.00 0.00 O +TER 59 GLY A 4 +END diff --git a/4AA-large/val/WDTT-traj-arrays.npz b/4AA-large/val/WDTT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bdee1f4d0f0b178918d8a57f9a92d3d75b6ea374 --- /dev/null +++ b/4AA-large/val/WDTT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2955dc1d6bb76e0b55a09c2963563795e1f728df5d26a0188c34aca964ad09ef +size 1124280160 diff --git a/4AA-large/val/WDTT-traj-state0.pdb b/4AA-large/val/WDTT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..418895ea8c35c360ac21e6c30e26e7fe63523c4d --- /dev/null +++ b/4AA-large/val/WDTT-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.632 1.432 -0.979 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.502 1.305 0.845 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 35 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 36 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 37 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 45 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 46 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 47 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 48 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 49 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 50 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 51 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 59 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 60 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 61 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 62 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 63 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 64 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 65 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT THR A 4 15.667 9.039 0.037 1.00 0.00 O +TER 68 THR A 4 +END diff --git a/4AA-large/val/WFAV-traj-arrays.npz b/4AA-large/val/WFAV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a7859cb433c7888857069e0c7fe9cfa41413e193 --- /dev/null +++ b/4AA-large/val/WFAV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0867dc1bf86471eb611555a55f1c90fe5fc0dde9856e0c917fcab62d80ba381d +size 1222310764 diff --git a/4AA-large/val/WFAV-traj-state0.pdb b/4AA-large/val/WFAV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..937098c0b4447bf44c819c7dd514468815b99a63 --- /dev/null +++ b/4AA-large/val/WFAV-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.497 1.306 0.839 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.631 1.438 -0.979 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 36 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 37 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 38 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 39 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 40 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 41 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 42 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 43 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 44 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 45 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 53 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 54 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 55 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 64 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 65 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 66 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 67 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 68 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 69 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 70 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 71 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT VAL A 4 15.666 9.050 0.063 1.00 0.00 O +TER 74 VAL A 4 +END diff --git a/4AA-large/val/WGLN-traj-arrays.npz b/4AA-large/val/WGLN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..061371fa1936f9816b91ece3e7bb38a0afc4c5ff --- /dev/null +++ b/4AA-large/val/WGLN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:09d45030a47bf3469939ac2e6e4b147cf8820ff90915b01dd5b82a345c326800 +size 1121362137 diff --git a/4AA-large/val/WGLN-traj-state0.pdb b/4AA-large/val/WGLN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..643f4e914f0a9fa051af151a44025537d0fbef38 --- /dev/null +++ b/4AA-large/val/WGLN-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-12 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.642 1.431 -0.985 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.499 1.304 0.841 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 32 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 33 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 34 N LEU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 9.974 9.630 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.892 9.764 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.460 10.606 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.262 9.057 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.487 10.661 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 53 N ASN A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 54 H ASN A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 55 CA ASN A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 56 HA ASN A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 57 CB ASN A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 58 HB2 ASN A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 59 HB3 ASN A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 60 CG ASN A 4 15.863 7.067 -1.232 1.00 0.00 C +ATOM 61 OD1 ASN A 4 16.480 7.604 -0.315 1.00 0.00 O +ATOM 62 ND2 ASN A 4 16.468 6.477 -2.266 1.00 0.00 N +ATOM 63 HD21 ASN A 4 17.477 6.461 -2.315 1.00 0.00 H +ATOM 64 HD22 ASN A 4 15.914 6.050 -2.994 1.00 0.00 H +ATOM 65 C ASN A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 66 O ASN A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 67 OXT ASN A 4 15.599 9.166 0.061 1.00 0.00 O +TER 68 ASN A 4 +END diff --git a/4AA-large/val/WITR-traj-arrays.npz b/4AA-large/val/WITR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..719a1488929481b8779fdf63569641f978481ca6 --- /dev/null +++ b/4AA-large/val/WITR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b6917c07e3a96434cfcf1efc9fe70270646e3221a1d93da8808ab7928721c7a3 +size 1404940900 diff --git a/4AA-large/val/WITR-traj-state0.pdb b/4AA-large/val/WITR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..464f96af1b874178ddc3a167c7d2389e18886b28 --- /dev/null +++ b/4AA-large/val/WITR-traj-state0.pdb @@ -0,0 +1,87 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.637 1.435 -0.983 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.496 1.305 0.837 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 32 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 33 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 34 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 35 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 36 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 37 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 38 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 39 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 40 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 41 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 42 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 43 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 44 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 51 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 52 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 53 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 54 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 55 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 56 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 57 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 58 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 68 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 69 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 70 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 71 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 72 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 73 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 74 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 75 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 76 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 77 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 78 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 79 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 80 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 81 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 82 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 83 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 84 OXT ARG A 4 15.665 9.050 0.064 1.00 0.00 O +TER 85 ARG A 4 +END diff --git a/4AA-large/val/WPYC-traj-arrays.npz b/4AA-large/val/WPYC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e1a69eb28a0f1a1ac987bcb50376846aef1fdce5 --- /dev/null +++ b/4AA-large/val/WPYC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7d7f9e569347d79a6c7a9c50a24e9437ec188e25e6cd106f72778221c251886d +size 1224776058 diff --git a/4AA-large/val/WPYC-traj-state0.pdb b/4AA-large/val/WPYC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3b3d9cd4a0eca80bf3cae7781200be68f6e3b06b --- /dev/null +++ b/4AA-large/val/WPYC-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.493 1.303 0.835 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.634 1.433 -0.981 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 29 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 30 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 31 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 32 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 33 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 34 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 35 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 36 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 37 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 38 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 39 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 40 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 41 N TYR A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 42 H TYR A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 43 CA TYR A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 44 HA TYR A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 45 CB TYR A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 46 HB2 TYR A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 47 HB3 TYR A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 48 CG TYR A 3 10.520 0.460 3.826 1.00 0.00 C +ATOM 49 CD1 TYR A 3 10.370 -0.902 4.110 1.00 0.00 C +ATOM 50 HD1 TYR A 3 9.757 -1.530 3.463 1.00 0.00 H +ATOM 51 CE1 TYR A 3 11.006 -1.459 5.226 1.00 0.00 C +ATOM 52 HE1 TYR A 3 10.889 -2.520 5.448 1.00 0.00 H +ATOM 53 CZ TYR A 3 11.794 -0.653 6.057 1.00 0.00 C +ATOM 54 OH TYR A 3 12.412 -1.193 7.141 1.00 0.00 O +ATOM 55 HH TYR A 3 12.241 -2.133 7.241 1.00 0.00 H +ATOM 56 CE2 TYR A 3 11.944 0.710 5.773 1.00 0.00 C +ATOM 57 HE2 TYR A 3 12.557 1.337 6.420 1.00 0.00 H +ATOM 58 CD2 TYR A 3 11.307 1.266 4.657 1.00 0.00 C +ATOM 59 HD2 TYR A 3 11.424 2.327 4.435 1.00 0.00 H +ATOM 60 C TYR A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 61 O TYR A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 62 N CYS A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 63 H CYS A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 64 CA CYS A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 65 HA CYS A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 66 CB CYS A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 67 HB2 CYS A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 68 HB3 CYS A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 69 SG CYS A 4 16.096 3.919 3.561 1.00 0.00 S +ATOM 70 HG CYS A 4 16.058 5.249 3.555 1.00 0.00 H +ATOM 71 C CYS A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 72 O CYS A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 73 OXT CYS A 4 15.655 1.639 4.741 1.00 0.00 O +TER 74 CYS A 4 +END diff --git a/4AA-large/val/WVLV-traj-arrays.npz b/4AA-large/val/WVLV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6d0cc14328e37d129266f512094ce072218b77b8 --- /dev/null +++ b/4AA-large/val/WVLV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7b5e39152ab3b1449943050cc52fbb56ffc58f62b97a018f2f0551ec2ed30ecf +size 1306954484 diff --git a/4AA-large/val/WVLV-traj-state0.pdb b/4AA-large/val/WVLV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3eb059ce8aff37cd4acec45093a0addbc4c8d1e0 --- /dev/null +++ b/4AA-large/val/WVLV-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.628 1.432 -0.976 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.502 1.305 0.844 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 41 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 51 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 53 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 54 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 55 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 56 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 57 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 58 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 59 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 60 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 61 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 62 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 63 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 64 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 65 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 66 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 67 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 69 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 70 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 71 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 72 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 73 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 74 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 75 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 76 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT VAL A 4 15.666 9.054 0.054 1.00 0.00 O +TER 79 VAL A 4 +END diff --git a/4AA-large/val/YALS-traj-arrays.npz b/4AA-large/val/YALS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4319000360894cef96855a69d64141fcca5efd96 --- /dev/null +++ b/4AA-large/val/YALS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e1f690bad022bf2da87cdc95d9c179a9e57c4192ddc7d5fa18dbf840fcfa77ae +size 1073576640 diff --git a/4AA-large/val/YALS-traj-state0.pdb b/4AA-large/val/YALS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e963e6dc7afa704267f6d6ff89eab2e7ef0d9b81 --- /dev/null +++ b/4AA-large/val/YALS-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.640 1.437 -0.985 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.494 1.305 0.836 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 32 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 61 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 62 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT SER A 4 15.666 9.052 0.042 1.00 0.00 O +TER 65 SER A 4 +END diff --git a/4AA-large/val/YDCH-traj-arrays.npz b/4AA-large/val/YDCH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bc15d26100a8e53b6220052b5ac878237490e7ed --- /dev/null +++ b/4AA-large/val/YDCH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7a021d35444a2a19fc56f0e48e0a22708a2e8e98687c9888fd2ac80cee16e464 +size 1073960098 diff --git a/4AA-large/val/YDCH-traj-state0.pdb b/4AA-large/val/YDCH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e047e0bda11b3acb3c63a63e527e7cf44d7beae7 --- /dev/null +++ b/4AA-large/val/YDCH-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.643 1.447 -0.989 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.491 1.301 0.831 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 32 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 33 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 34 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 44 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 45 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 55 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 56 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 57 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 58 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 59 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 60 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 61 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 62 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT HIS A 4 15.662 9.061 0.077 1.00 0.00 O +TER 65 HIS A 4 +END diff --git a/4AA-large/val/YEGK-traj-arrays.npz b/4AA-large/val/YEGK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..442954bf050e2f6c9be2f20ec7f6d8a4da1139ce --- /dev/null +++ b/4AA-large/val/YEGK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:026f1b141fdd615e7633fe96c65d29f5722117933bf112e1c216f73e695ff50a +size 1141759724 diff --git a/4AA-large/val/YEGK-traj-state0.pdb b/4AA-large/val/YEGK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..77d99bbac23b1e87d6f02f5d4b7763d2b7f8e5ae --- /dev/null +++ b/4AA-large/val/YEGK-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.634 1.443 -0.981 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.507 1.310 0.850 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 34 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 35 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 36 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 37 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 44 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 45 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 46 N LYS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 47 H LYS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 48 CA LYS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 49 HA LYS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 50 CB LYS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 51 HB2 LYS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 52 HB3 LYS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 53 CG LYS A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 54 HG2 LYS A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 55 HG3 LYS A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 56 CD LYS A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 57 HD2 LYS A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 58 HD3 LYS A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 59 CE LYS A 4 17.972 6.202 -2.389 1.00 0.00 C +ATOM 60 HE2 LYS A 4 18.334 7.231 -2.380 1.00 0.00 H +ATOM 61 HE3 LYS A 4 18.315 5.689 -1.491 1.00 0.00 H +ATOM 62 NZ LYS A 4 18.493 5.510 -3.577 1.00 0.00 N +ATOM 63 HZ1 LYS A 4 18.176 5.986 -4.410 1.00 0.00 H +ATOM 64 HZ2 LYS A 4 19.503 5.512 -3.552 1.00 0.00 H +ATOM 65 HZ3 LYS A 4 18.159 4.557 -3.585 1.00 0.00 H +ATOM 66 C LYS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 67 O LYS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 68 OXT LYS A 4 15.693 8.980 0.064 1.00 0.00 O +TER 69 LYS A 4 +END diff --git a/4AA-large/val/YEHS-traj-arrays.npz b/4AA-large/val/YEHS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ea4d61663c467aeec3cb86a225438ad7620700b3 --- /dev/null +++ b/4AA-large/val/YEHS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d4e1d07c90bfaac5ec3af278a25a5d40864fc2956d64ba4ebfb099f7f359b7a5 +size 1121715108 diff --git a/4AA-large/val/YEHS-traj-state0.pdb b/4AA-large/val/YEHS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d45508a2ed36bb08655fdaa67b5e6b77a5c6d12e --- /dev/null +++ b/4AA-large/val/YEHS-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.493 1.302 0.834 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.636 1.442 -0.983 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 34 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 35 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 36 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 37 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 47 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 48 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 49 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 50 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 51 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 52 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 53 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 54 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 64 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 65 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT SER A 4 15.667 9.052 0.015 1.00 0.00 O +TER 68 SER A 4 +END diff --git a/4AA-large/val/YFGV-traj-arrays.npz b/4AA-large/val/YFGV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b3760bc3626e406e2e31e4a13ffe4619d9da5ada --- /dev/null +++ b/4AA-large/val/YFGV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:83f4330edb8b2fdb5c6e53f875fa1179ab26e935d13668497a3f7fdb8829214c +size 1124646691 diff --git a/4AA-large/val/YFGV-traj-state0.pdb b/4AA-large/val/YFGV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..44b674866af4c75ad297c8eaaedfbf671804fc77 --- /dev/null +++ b/4AA-large/val/YFGV-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.637 1.441 -0.983 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.496 1.306 0.838 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 32 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 33 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 34 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 35 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 36 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 37 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 38 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 39 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 40 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 41 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 42 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 49 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 50 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 51 N VAL A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 52 H VAL A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 53 CA VAL A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 54 HA VAL A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 55 CB VAL A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 56 HB VAL A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 57 CG1 VAL A 4 13.904 7.632 -2.490 1.00 0.00 C +ATOM 58 HG11 VAL A 4 14.265 8.660 -2.481 1.00 0.00 H +ATOM 59 HG12 VAL A 4 14.290 7.119 -3.371 1.00 0.00 H +ATOM 60 HG13 VAL A 4 12.814 7.630 -2.517 1.00 0.00 H +ATOM 61 CG2 VAL A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 62 HG21 VAL A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 63 HG22 VAL A 4 16.294 6.404 -2.075 1.00 0.00 H +ATOM 64 HG23 VAL A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 65 C VAL A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 66 O VAL A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 67 OXT VAL A 4 15.695 8.981 0.064 1.00 0.00 O +TER 68 VAL A 4 +END diff --git a/4AA-large/val/YGET-traj-arrays.npz b/4AA-large/val/YGET-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e87e9ac3c9c13469356871752b9606c2700e2ad2 --- /dev/null +++ b/4AA-large/val/YGET-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b26e2f67f1440b2d04e5b1dbe17888822ac00335fd74e6ecddde23cbe8bce758 +size 1006612076 diff --git a/4AA-large/val/YGET-traj-state0.pdb b/4AA-large/val/YGET-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1e99e4b80671e66c9cd2d1804ba806820881d8c8 --- /dev/null +++ b/4AA-large/val/YGET-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.495 1.302 0.836 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.642 1.438 -0.987 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 29 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 30 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 31 N GLU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 32 H GLU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 33 CA GLU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 34 HA GLU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 35 CB GLU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 36 HB2 GLU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 37 HB3 GLU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 38 CG GLU A 3 10.397 8.869 1.195 1.00 0.00 C +ATOM 39 HG2 GLU A 3 11.479 8.736 1.186 1.00 0.00 H +ATOM 40 HG3 GLU A 3 10.090 9.404 0.296 1.00 0.00 H +ATOM 41 CD GLU A 3 9.994 9.673 2.429 1.00 0.00 C +ATOM 42 OE1 GLU A 3 10.716 9.556 3.454 1.00 0.00 O +ATOM 43 OE2 GLU A 3 8.967 10.397 2.334 1.00 0.00 O +ATOM 44 C GLU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 45 O GLU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 46 N THR A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 47 H THR A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 48 CA THR A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 49 HA THR A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 50 CB THR A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 51 HB THR A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 52 CG2 THR A 4 13.871 5.597 -1.244 1.00 0.00 C +ATOM 53 HG21 THR A 4 12.782 5.568 -1.271 1.00 0.00 H +ATOM 54 HG22 THR A 4 14.270 5.093 -2.125 1.00 0.00 H +ATOM 55 HG23 THR A 4 14.226 5.092 -0.346 1.00 0.00 H +ATOM 56 OG1 THR A 4 13.876 7.710 -2.411 1.00 0.00 O +ATOM 57 HG1 THR A 4 14.227 7.266 -3.187 1.00 0.00 H +ATOM 58 C THR A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 59 O THR A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 60 OXT THR A 4 15.603 9.139 0.024 1.00 0.00 O +TER 61 THR A 4 +END diff --git a/4AA-large/val/YISS-traj-arrays.npz b/4AA-large/val/YISS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..582d09defdcee45bed67a858086ebc414ec19576 --- /dev/null +++ b/4AA-large/val/YISS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5bebb732b0bcd7754858c757541dd2d8daaddd7cd466ae03a5f58aeed582980a +size 1090824471 diff --git a/4AA-large/val/YISS-traj-state0.pdb b/4AA-large/val/YISS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..001a77805d88513d62c3b8395d2e194b5e75890a --- /dev/null +++ b/4AA-large/val/YISS-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.626 1.450 -0.977 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.502 1.304 0.844 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 29 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 30 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 31 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 32 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 33 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 34 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 35 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 36 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 37 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 38 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 39 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 40 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 41 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 51 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 52 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 62 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 63 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT SER A 4 15.666 9.048 0.046 1.00 0.00 O +TER 66 SER A 4 +END diff --git a/4AA-large/val/YRSE-traj-arrays.npz b/4AA-large/val/YRSE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6e629244e747bcae66cddf4fe754ecebcfcf0094 --- /dev/null +++ b/4AA-large/val/YRSE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:de0bc071ab42902a5babf94d1cb88addb351d691d1c5812d3c249e0546319b66 +size 1238936331 diff --git a/4AA-large/val/YRSE-traj-state0.pdb b/4AA-large/val/YRSE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b01041c2dfee4af39e338e919f71aba3cd955bec --- /dev/null +++ b/4AA-large/val/YRSE-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-11 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.495 1.305 0.837 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.639 1.441 -0.985 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 35 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 38 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 39 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 40 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 41 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 42 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 43 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 44 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 45 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 46 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 47 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 48 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 49 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 50 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 51 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 52 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 53 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 54 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 55 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 56 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 57 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 67 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 68 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 69 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 70 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 71 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 72 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT GLU A 4 15.666 9.052 0.063 1.00 0.00 O +TER 75 GLU A 4 +END diff --git a/4AA-large/val/YSAV-traj-arrays.npz b/4AA-large/val/YSAV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..52f35937869a0e068b47d6a45c14b6f3734312c9 --- /dev/null +++ b/4AA-large/val/YSAV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5aac2f8e4f118bc0146e7c8efd99abf20a32a9aa9722ff8123ef6d814dbe4d8f +size 1024134333 diff --git a/4AA-large/val/YSAV-traj-state0.pdb b/4AA-large/val/YSAV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..30d0b49643d4c62e349fe7664efb47832e978147 --- /dev/null +++ b/4AA-large/val/YSAV-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.494 1.302 0.835 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.639 1.442 -0.985 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 32 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 33 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 42 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 52 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 53 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 54 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 55 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 57 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 58 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 59 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT VAL A 4 15.666 9.049 0.063 1.00 0.00 O +TER 62 VAL A 4 +END diff --git a/4AA-large/val/YTLC-traj-arrays.npz b/4AA-large/val/YTLC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cefd066725c1ce3e4cd0c64c7517095265b202d8 --- /dev/null +++ b/4AA-large/val/YTLC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3689c53ba41b28b4d0b1f9f5eb2b1d8be069ea55db2a44775ca5f3ee0502da9b +size 1140587707 diff --git a/4AA-large/val/YTLC-traj-state0.pdb b/4AA-large/val/YTLC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..82dfbb838ddc7d52460f5f7e7fa143695e8808d8 --- /dev/null +++ b/4AA-large/val/YTLC-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-10 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.618 1.444 -0.970 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.507 1.310 0.851 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 30 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 31 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 32 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 33 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 34 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 35 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 36 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 48 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 49 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 50 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 51 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 53 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 54 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 55 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 65 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 66 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT CYS A 4 15.665 9.048 0.039 1.00 0.00 O +TER 69 CYS A 4 +END