diff --git a/2AA-1-large/test/AC-traj-arrays.npz b/2AA-1-large/test/AC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d186e5e95f64ae94873493aee70a79ff97c4a6e4 --- /dev/null +++ b/2AA-1-large/test/AC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e976fbd55a248e9b8aa3a4a39acf02db86352eed3ba7c52a0162fa2194f3c83d +size 450091707 diff --git a/2AA-1-large/test/AC-traj-state0.pdb b/2AA-1-large/test/AC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..36b5510b9a1075a3d899bae625cb32e1a092dfea --- /dev/null +++ b/2AA-1-large/test/AC-traj-state0.pdb @@ -0,0 +1,27 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.449 -0.990 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 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 OXT CYS A 2 9.441 5.317 0.056 1.00 0.00 O +TER 25 CYS A 2 +END diff --git a/2AA-1-large/test/AD-traj-arrays.npz b/2AA-1-large/test/AD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e1ee53e8c2892fd1c95cadb819dc53597d7bb7a6 --- /dev/null +++ b/2AA-1-large/test/AD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5a0c6266639a3d5860bc7524bd6c2e52787bc9fd05525240568847595cff3a90 +size 468316690 diff --git a/2AA-1-large/test/AD-traj-state0.pdb b/2AA-1-large/test/AD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..31ab3e29edf31c014d2f8f438bf1a473250908e8 --- /dev/null +++ b/2AA-1-large/test/AD-traj-state0.pdb @@ -0,0 +1,28 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.313 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.644 1.442 -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 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 OXT ASP A 2 9.435 5.329 0.115 1.00 0.00 O +TER 26 ASP A 2 +END diff --git a/2AA-1-large/test/AH-traj-arrays.npz b/2AA-1-large/test/AH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..210790e0bc149dd1bfa0d868639ff157eb3dcee8 --- /dev/null +++ b/2AA-1-large/test/AH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:071d766e437ee25121b219c031dcd22f24486527ec42f58950713bcfaad4fc95 +size 549082373 diff --git a/2AA-1-large/test/AH-traj-state0.pdb b/2AA-1-large/test/AH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2783431c878782aabf12bc4e994d77959bccf66c --- /dev/null +++ b/2AA-1-large/test/AH-traj-state0.pdb @@ -0,0 +1,33 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.450 -0.987 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 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 OXT HIS A 2 9.436 5.326 0.097 1.00 0.00 O +TER 31 HIS A 2 +END diff --git a/2AA-1-large/test/AM-traj-arrays.npz b/2AA-1-large/test/AM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9a4a4589e88e21b16eed49b8ed490cee00c8d91f --- /dev/null +++ b/2AA-1-large/test/AM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:28898e432c18b7efeee6b3a42f58c5e64f559357d9ed620816dfb4e9fc68d1d5 +size 549272109 diff --git a/2AA-1-large/test/AM-traj-state0.pdb b/2AA-1-large/test/AM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ba0d4830993ebd48d939a3589c5698a20b58dd14 --- /dev/null +++ b/2AA-1-large/test/AM-traj-state0.pdb @@ -0,0 +1,33 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-10 +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 1.451 -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 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 OXT MET A 2 9.440 5.322 0.069 1.00 0.00 O +TER 31 MET A 2 +END diff --git a/2AA-1-large/test/AN-traj-arrays.npz b/2AA-1-large/test/AN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d2c5d7c96b21ef4e3ae1448c0f737252a0720eb6 --- /dev/null +++ b/2AA-1-large/test/AN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8736cfd1ddd5e377e68f34914d6a4abdb57e8617283f5890beb1b918086ef7ae +size 495067001 diff --git a/2AA-1-large/test/AN-traj-state0.pdb b/2AA-1-large/test/AN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..47987f23c295fcd1c4412bd1d1686ac8da95bad1 --- /dev/null +++ b/2AA-1-large/test/AN-traj-state0.pdb @@ -0,0 +1,30 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.496 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 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 OXT ASN A 2 9.437 5.332 0.081 1.00 0.00 O +TER 28 ASN A 2 +END diff --git a/2AA-1-large/test/AP-traj-arrays.npz b/2AA-1-large/test/AP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a22a129cc417c20d6d585d3d2dad2bc96445d450 --- /dev/null +++ b/2AA-1-large/test/AP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1eabbbad01edd1514806c1e96ad0aa9a9feb21238f4c39d4e01ad757240228e5 +size 504454087 diff --git a/2AA-1-large/test/AP-traj-state0.pdb b/2AA-1-large/test/AP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6771040b1800231a3c4d63388b6f5b8abffc26e6 --- /dev/null +++ b/2AA-1-large/test/AP-traj-state0.pdb @@ -0,0 +1,30 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.304 0.834 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 OXT PRO A 2 9.443 3.188 1.323 1.00 0.00 O +TER 28 PRO A 2 +END diff --git a/2AA-1-large/test/AR-traj-arrays.npz b/2AA-1-large/test/AR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a78ae6ff6fdb42f96a6066183bcf90b59ef79829 --- /dev/null +++ b/2AA-1-large/test/AR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f2e9b1103fbe7424f2b291ced451acda6c00ff2e5aa5138576f4fa0038b38892 +size 689192331 diff --git a/2AA-1-large/test/AR-traj-state0.pdb b/2AA-1-large/test/AR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d3bde095e0cdca4c46d763147360d2bd5e8bc674 --- /dev/null +++ b/2AA-1-large/test/AR-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.443 -0.986 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.496 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 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 OXT ARG A 2 9.439 5.324 0.075 1.00 0.00 O +TER 38 ARG A 2 +END diff --git a/2AA-1-large/test/AT-traj-arrays.npz b/2AA-1-large/test/AT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c3e7d0e384149375526b3b5e934c01455e3231c8 --- /dev/null +++ b/2AA-1-large/test/AT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:946385f29dede965687941c7073649d677514a08f3a0319fb74b20cf91673bd9 +size 505097300 diff --git a/2AA-1-large/test/AT-traj-state0.pdb b/2AA-1-large/test/AT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c98a1689b3e899de374f305878eb0ace13dbe14b --- /dev/null +++ b/2AA-1-large/test/AT-traj-state0.pdb @@ -0,0 +1,30 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.451 -0.978 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 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 OXT THR A 2 9.443 5.318 0.044 1.00 0.00 O +TER 28 THR A 2 +END diff --git a/2AA-1-large/test/CK-traj-arrays.npz b/2AA-1-large/test/CK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dca496be53a835f2ea6ffd9f7878741c4eb952cc --- /dev/null +++ b/2AA-1-large/test/CK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:73d70210cea52ee63c1742ed4e76bd44563ec10d22189747d444484e0a4c6302 +size 670413737 diff --git a/2AA-1-large/test/CK-traj-state0.pdb b/2AA-1-large/test/CK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ce9fa2cc575571aa47a68b23e7d8d1ed6879b088 --- /dev/null +++ b/2AA-1-large/test/CK-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.310 0.852 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.632 1.453 -0.981 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 OXT LYS A 2 9.440 5.325 0.067 1.00 0.00 O +TER 37 LYS A 2 +END diff --git a/2AA-1-large/test/CN-traj-arrays.npz b/2AA-1-large/test/CN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..85ff9a8226cb3740ccd9d9f24a5fc6b10b61b92e --- /dev/null +++ b/2AA-1-large/test/CN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6cddb326d6dae4774042191fe8e8dc5c1c3c4c299030c82312937ea243f3d8e4 +size 523349780 diff --git a/2AA-1-large/test/CN-traj-state0.pdb b/2AA-1-large/test/CN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ca6dac66b27412fc14138f894ce68218083e59be --- /dev/null +++ b/2AA-1-large/test/CN-traj-state0.pdb @@ -0,0 +1,31 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.453 -0.986 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.497 1.309 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 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 OXT ASN A 2 9.438 5.333 0.074 1.00 0.00 O +TER 29 ASN A 2 +END diff --git a/2AA-1-large/test/CR-traj-arrays.npz b/2AA-1-large/test/CR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9ab404cb681c2bd93649a8aa01ac743dc8af2458 --- /dev/null +++ b/2AA-1-large/test/CR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7338a012cab99f1cc313725ee1eef4d7cc5559730fd576883c038374027e9281 +size 707413566 diff --git a/2AA-1-large/test/CR-traj-state0.pdb b/2AA-1-large/test/CR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..52296c17b8f6300b7b77912e2f2477ea4414008d --- /dev/null +++ b/2AA-1-large/test/CR-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.445 -0.985 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.498 1.309 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 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 OXT ARG A 2 9.440 5.325 0.068 1.00 0.00 O +TER 39 ARG A 2 +END diff --git a/2AA-1-large/test/CS-traj-arrays.npz b/2AA-1-large/test/CS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5c182139a0796f9f480e9890c8131b70c00fecc5 --- /dev/null +++ b/2AA-1-large/test/CS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0180f142fe040c5ff9c58f03ecf04300af26f300ba04552906fbc081a9c0a7bc +size 467925028 diff --git a/2AA-1-large/test/CS-traj-state0.pdb b/2AA-1-large/test/CS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3f7077471307208aff20c193a6d09213cc357414 --- /dev/null +++ b/2AA-1-large/test/CS-traj-state0.pdb @@ -0,0 +1,28 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.315 0.840 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.642 1.445 -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 OXT SER A 2 9.441 5.322 0.052 1.00 0.00 O +TER 26 SER A 2 +END diff --git a/2AA-1-large/test/CW-traj-arrays.npz b/2AA-1-large/test/CW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..61ae57892e50dfb2c297b738bea94dad96ceaa8e --- /dev/null +++ b/2AA-1-large/test/CW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7bb2eca326c589f0f7dd2ccb7b26a2f825918f213641ea55fcaa52eb8171c9fa +size 706888885 diff --git a/2AA-1-large/test/CW-traj-state0.pdb b/2AA-1-large/test/CW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..72379ce8b16add7c44888900a93ca722affff2b6 --- /dev/null +++ b/2AA-1-large/test/CW-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.314 0.839 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.644 1.444 -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 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 OXT TRP A 2 9.436 5.329 0.036 1.00 0.00 O +TER 39 TRP A 2 +END diff --git a/2AA-1-large/test/DH-traj-arrays.npz b/2AA-1-large/test/DH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ef8e7022607ae611fb1c3d7ae7b49298791a3acc --- /dev/null +++ b/2AA-1-large/test/DH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:67c8104a0f129ef2309ae249063f90548a0cb273e212334803289c7a51780213 +size 596679822 diff --git a/2AA-1-large/test/DH-traj-state0.pdb b/2AA-1-large/test/DH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..153e287b2c7e0d5bb73f832626bb3a8c69b3d040 --- /dev/null +++ b/2AA-1-large/test/DH-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.494 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 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 OXT HIS A 2 9.437 5.331 0.078 1.00 0.00 O +TER 33 HIS A 2 +END diff --git a/2AA-1-large/test/DK-traj-arrays.npz b/2AA-1-large/test/DK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..acf19865a41e23bf6e755a8ad1833fa589030b38 --- /dev/null +++ b/2AA-1-large/test/DK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b8274e9cec62ac88c05182c51e22038e256a37a2192dc462d0fa36e7aef36e0 +size 617613670 diff --git a/2AA-1-large/test/DK-traj-state0.pdb b/2AA-1-large/test/DK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..81f87762e0e014f8b7c7a2216099499a8ddc6198 --- /dev/null +++ b/2AA-1-large/test/DK-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.451 -0.981 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.507 1.317 0.852 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 OXT LYS A 2 9.441 5.327 0.055 1.00 0.00 O +TER 38 LYS A 2 +END diff --git a/2AA-1-large/test/DL-traj-arrays.npz b/2AA-1-large/test/DL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..aba69911c5f483435e7fe28daa869cd9292f9eb2 --- /dev/null +++ b/2AA-1-large/test/DL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7b59b8e8ce5312315173cfc71b23b7e198325c3e72a3901f0d53008775226314 +size 633199297 diff --git a/2AA-1-large/test/DL-traj-state0.pdb b/2AA-1-large/test/DL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e84c167e62449a82988d9ce24afa4a008906786c --- /dev/null +++ b/2AA-1-large/test/DL-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.638 1.448 -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 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 OXT LEU A 2 9.440 5.339 0.048 1.00 0.00 O +TER 35 LEU A 2 +END diff --git a/2AA-1-large/test/DW-traj-arrays.npz b/2AA-1-large/test/DW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b3ca88316e3a81fba75c8e98ffe52f1cf08c2b68 --- /dev/null +++ b/2AA-1-large/test/DW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:25d588f757142f50ae6c5cf0e928196a11e7d5aef8f36a7211ab4614b7731276 +size 724943186 diff --git a/2AA-1-large/test/DW-traj-state0.pdb b/2AA-1-large/test/DW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9da9a37151fe06068f71ece1e57faf173ca13804 --- /dev/null +++ b/2AA-1-large/test/DW-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.451 -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 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 OXT TRP A 2 9.436 5.333 0.022 1.00 0.00 O +TER 40 TRP A 2 +END diff --git a/2AA-1-large/test/EK-traj-arrays.npz b/2AA-1-large/test/EK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6adb41f7834845296a33657baf1fb4e897cc2ff3 --- /dev/null +++ b/2AA-1-large/test/EK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bd13bec551d0b7dafdd4bd3dbf6c39530fcc16bdcd85281894ab5cdc17fc65d2 +size 743477190 diff --git a/2AA-1-large/test/EK-traj-state0.pdb b/2AA-1-large/test/EK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3d7f1f2b0742dc602bec1b70e5f17431402e2c73 --- /dev/null +++ b/2AA-1-large/test/EK-traj-state0.pdb @@ -0,0 +1,43 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.438 -0.986 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.499 1.306 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 OXT LYS A 2 9.440 5.325 0.059 1.00 0.00 O +TER 41 LYS A 2 +END diff --git a/2AA-1-large/test/EL-traj-arrays.npz b/2AA-1-large/test/EL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3de79f6f524a4e3884db0d879055c837a54e31a1 --- /dev/null +++ b/2AA-1-large/test/EL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:81e24159a360e3d794f56bd2be7c3dd4b0039d606d9a0e95ea9e06c135f8f77f +size 687861332 diff --git a/2AA-1-large/test/EL-traj-state0.pdb b/2AA-1-large/test/EL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0fa96e56178d36a3588a209b28ddb34bbb3cda4d --- /dev/null +++ b/2AA-1-large/test/EL-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.309 0.836 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.641 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 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 OXT LEU A 2 9.440 5.337 0.052 1.00 0.00 O +TER 38 LEU A 2 +END diff --git a/2AA-1-large/test/ET-traj-arrays.npz b/2AA-1-large/test/ET-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..05a0aa98b5db5f67d724d8636f4e8834d2dc775c --- /dev/null +++ b/2AA-1-large/test/ET-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b4696d8fb90cf66d88afad367af38770c8cfebfcb4d56ec6893ed1d05d85e851 +size 596068553 diff --git a/2AA-1-large/test/ET-traj-state0.pdb b/2AA-1-large/test/ET-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dbae1a7b55e72676db2c7fc9571172959a4816e1 --- /dev/null +++ b/2AA-1-large/test/ET-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.306 0.839 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 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 OXT THR A 2 9.443 5.319 0.030 1.00 0.00 O +TER 33 THR A 2 +END diff --git a/2AA-1-large/test/EV-traj-arrays.npz b/2AA-1-large/test/EV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c4e44abcfe757036e11632f0ab69aaa732851614 --- /dev/null +++ b/2AA-1-large/test/EV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:900f53940e5b3bf61868bd16104d8f9671189ecefa48bc16245b5ac75795adde +size 620030434 diff --git a/2AA-1-large/test/EV-traj-state0.pdb b/2AA-1-large/test/EV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9dd83c4aacc2f1638275d1d5c042494984cadfac --- /dev/null +++ b/2AA-1-large/test/EV-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.300 0.837 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.640 1.450 -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 OXT VAL A 2 9.441 5.326 0.059 1.00 0.00 O +TER 35 VAL A 2 +END diff --git a/2AA-1-large/test/EW-traj-arrays.npz b/2AA-1-large/test/EW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..20a8818378a7a4e482e5abb3df1b414bf06c1c7d --- /dev/null +++ b/2AA-1-large/test/EW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fe8221744b3cc5c30ae00b3281bf5ce3b1c1cebbfe7293ad281696f1a8cda73b +size 779809362 diff --git a/2AA-1-large/test/EW-traj-state0.pdb b/2AA-1-large/test/EW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e83d3a6d10eb4d8409bc2b234d3e103dd2a7eff5 --- /dev/null +++ b/2AA-1-large/test/EW-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.490 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 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 OXT TRP A 2 9.436 5.330 0.027 1.00 0.00 O +TER 43 TRP A 2 +END diff --git a/2AA-1-large/test/EY-traj-arrays.npz b/2AA-1-large/test/EY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c53345f71e7343697e44f996cd972ef5944a1e1d --- /dev/null +++ b/2AA-1-large/test/EY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:37ca6b8e48b3190cbf7a7eef89c73002190c95ea9a842410e5775f940bb13f41 +size 724984427 diff --git a/2AA-1-large/test/EY-traj-state0.pdb b/2AA-1-large/test/EY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c4c4b8e95572a43e65c480b8c6a1d050cdbe22a --- /dev/null +++ b/2AA-1-large/test/EY-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 -0.990 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.491 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 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 OXT TYR A 2 9.436 5.335 0.070 1.00 0.00 O +TER 40 TYR A 2 +END diff --git a/2AA-1-large/test/FA-traj-arrays.npz b/2AA-1-large/test/FA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3da506904ce84269fc7bd27aac7ff986af17ebe3 --- /dev/null +++ b/2AA-1-large/test/FA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f15ec3bac00d037dca92b15492d3d4bd66667ec0da72c5abccd513180cf14c5b +size 614209539 diff --git a/2AA-1-large/test/FA-traj-state0.pdb b/2AA-1-large/test/FA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..579018918790b520249e0c3f62ce961bbf43b27f --- /dev/null +++ b/2AA-1-large/test/FA-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.305 0.834 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.644 1.444 -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 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 OXT ALA A 2 9.444 5.307 -0.015 1.00 0.00 O +TER 34 ALA A 2 +END diff --git a/2AA-1-large/test/FF-traj-arrays.npz b/2AA-1-large/test/FF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9dff582d457b91c3b57996a1e692587113d9a100 --- /dev/null +++ b/2AA-1-large/test/FF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:242c57f81ca04d054312eaaa424b43af4c18a614184ff22fedd07f8bc7554e70 +size 782439772 diff --git a/2AA-1-large/test/FF-traj-state0.pdb b/2AA-1-large/test/FF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c2bbbaede0fd6e581b2c160fbb4e8554a0394569 --- /dev/null +++ b/2AA-1-large/test/FF-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.308 0.838 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.639 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 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 OXT PHE A 2 9.439 5.330 0.049 1.00 0.00 O +TER 44 PHE A 2 +END diff --git a/2AA-1-large/test/FH-traj-arrays.npz b/2AA-1-large/test/FH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..37692aa0107e0b53e915c5660c9ab499009769ff --- /dev/null +++ b/2AA-1-large/test/FH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8545264a213a6f960127cd76a8f76808a96b250a58b032aea9e6f1faeb8bfef8 +size 743289594 diff --git a/2AA-1-large/test/FH-traj-state0.pdb b/2AA-1-large/test/FH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..27369d136550c2ff5d5f85264782867d945360fa --- /dev/null +++ b/2AA-1-large/test/FH-traj-state0.pdb @@ -0,0 +1,43 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.496 1.302 0.838 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.639 1.442 -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 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 OXT HIS A 2 9.439 5.328 0.056 1.00 0.00 O +TER 41 HIS A 2 +END diff --git a/2AA-1-large/test/FS-traj-arrays.npz b/2AA-1-large/test/FS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5711db5d5c1b135a5a93e55337814d0445a5382f --- /dev/null +++ b/2AA-1-large/test/FS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d8a01d5fb4ce2b6fe3f368d567d6c78c00da8f82790b7d4a547d00ca9972c799 +size 632617911 diff --git a/2AA-1-large/test/FS-traj-state0.pdb b/2AA-1-large/test/FS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..319559b919d651f192e5f8a3c65859ac50a30401 --- /dev/null +++ b/2AA-1-large/test/FS-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.496 1.305 0.838 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 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 OXT SER A 2 9.443 5.321 0.020 1.00 0.00 O +TER 35 SER A 2 +END diff --git a/2AA-1-large/test/GN-traj-arrays.npz b/2AA-1-large/test/GN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..53de92a0ff18cc49a0f1a9aae377418fbd5f6122 --- /dev/null +++ b/2AA-1-large/test/GN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:30dd361d4c5746d8b93bf988ebeb30418ec9e06410a4cce2d7b74fcf47923b61 +size 441107564 diff --git a/2AA-1-large/test/GN-traj-state0.pdb b/2AA-1-large/test/GN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f324385f46da45e90c2586b4c1054db7ad821e4 --- /dev/null +++ b/2AA-1-large/test/GN-traj-state0.pdb @@ -0,0 +1,27 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.439 -0.929 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 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 OXT ASN A 2 9.467 5.264 0.082 1.00 0.00 O +TER 25 ASN A 2 +END diff --git a/2AA-1-large/test/GP-traj-arrays.npz b/2AA-1-large/test/GP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e9ba72f034303ed15d869fe1adba8e31d578554c --- /dev/null +++ b/2AA-1-large/test/GP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c50822e136c65125a52b7f672db73fe2153a99463e4e6e11b871bd4545aacdaf +size 449606575 diff --git a/2AA-1-large/test/GP-traj-state0.pdb b/2AA-1-large/test/GP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..72d4901b80d25f6c44a41314883534b169e470f1 --- /dev/null +++ b/2AA-1-large/test/GP-traj-state0.pdb @@ -0,0 +1,27 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.427 0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.571 1.430 -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 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 OXT PRO A 2 9.446 3.122 1.323 1.00 0.00 O +TER 25 PRO A 2 +END diff --git a/2AA-1-large/test/GQ-traj-arrays.npz b/2AA-1-large/test/GQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2c252e947dee3617a9d88b53d26da226c7c94eb7 --- /dev/null +++ b/2AA-1-large/test/GQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:651f55e11541302905aefc8e537e4a1b27fc4c6cf3ed3715bdd70829dcdcd65b +size 505364119 diff --git a/2AA-1-large/test/GQ-traj-state0.pdb b/2AA-1-large/test/GQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..989ceea8d62b8c21f34a187fe4d8e20621ec2349 --- /dev/null +++ b/2AA-1-large/test/GQ-traj-state0.pdb @@ -0,0 +1,30 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.576 1.437 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 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 OXT GLN A 2 9.469 5.257 0.077 1.00 0.00 O +TER 28 GLN A 2 +END diff --git a/2AA-1-large/test/GR-traj-arrays.npz b/2AA-1-large/test/GR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d1c087f3756d7c2e6627e8d04aaf033ac64356f8 --- /dev/null +++ b/2AA-1-large/test/GR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:88afdb629f5722d91a557c1ac7b726bfd1e32ea43424e101810995d13b835807 +size 634179759 diff --git a/2AA-1-large/test/GR-traj-state0.pdb b/2AA-1-large/test/GR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b7447c17e42f9259827eaebaea47bf5215ab7728 --- /dev/null +++ b/2AA-1-large/test/GR-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.430 0.939 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.564 1.435 -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 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 OXT ARG A 2 9.469 5.256 0.076 1.00 0.00 O +TER 35 ARG A 2 +END diff --git a/2AA-1-large/test/GT-traj-arrays.npz b/2AA-1-large/test/GT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f4e37bb45b2797ba45efcc382555b10d8c118992 --- /dev/null +++ b/2AA-1-large/test/GT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0823bd180256d93d07edd02740d99394693eff1f0abad56217bb4d77c170db21 +size 449990544 diff --git a/2AA-1-large/test/GT-traj-state0.pdb b/2AA-1-large/test/GT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..367d8108c59593143633fc996f56eb328f262fb8 --- /dev/null +++ b/2AA-1-large/test/GT-traj-state0.pdb @@ -0,0 +1,27 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.557 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 OXT THR A 2 9.472 5.250 0.045 1.00 0.00 O +TER 25 THR A 2 +END diff --git a/2AA-1-large/test/HC-traj-arrays.npz b/2AA-1-large/test/HC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..679b9f84e5c14e340a3b01a484d77d312d87dc54 --- /dev/null +++ b/2AA-1-large/test/HC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b1e8b8e646eff80c3430f7c1001ac1b648459df163303f460f38585097dbc5e0 +size 577895315 diff --git a/2AA-1-large/test/HC-traj-state0.pdb b/2AA-1-large/test/HC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4de469dc74025d321b17ed28669722f8c46e63f0 --- /dev/null +++ b/2AA-1-large/test/HC-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.446 -0.988 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.494 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 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 OXT CYS A 2 9.442 5.319 0.019 1.00 0.00 O +TER 32 CYS A 2 +END diff --git a/2AA-1-large/test/HI-traj-arrays.npz b/2AA-1-large/test/HI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..64e7953143923153c13f6006677cbfa47353a959 --- /dev/null +++ b/2AA-1-large/test/HI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:95e761df7cfe9e7ea087603f6442992fec16218705ec1a9c3f6fa712b740dca0 +size 724933008 diff --git a/2AA-1-large/test/HI-traj-state0.pdb b/2AA-1-large/test/HI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..990aa380a2c6d2a4665fce3c588f05eeae550e41 --- /dev/null +++ b/2AA-1-large/test/HI-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.442 -0.978 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.505 1.306 0.847 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 OXT ILE A 2 9.442 5.329 0.045 1.00 0.00 O +TER 40 ILE A 2 +END diff --git a/2AA-1-large/test/HK-traj-arrays.npz b/2AA-1-large/test/HK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cddbf750b9f19fb82e67013a071a9b8404df59cb --- /dev/null +++ b/2AA-1-large/test/HK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e6c7f706f5ed372ffc3ddd8c684c2ec0d892552e082f3541dc07d9340a714814 +size 780185266 diff --git a/2AA-1-large/test/HK-traj-state0.pdb b/2AA-1-large/test/HK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9bcc7466f74a27054bc14e23fe5bded58c247897 --- /dev/null +++ b/2AA-1-large/test/HK-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.445 -0.985 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.495 1.314 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 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 OXT LYS A 2 9.442 5.326 0.036 1.00 0.00 O +TER 43 LYS A 2 +END diff --git a/2AA-1-large/test/HP-traj-arrays.npz b/2AA-1-large/test/HP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eb7cdf1547ddb6a2f2ee2c64d496e71f61155213 --- /dev/null +++ b/2AA-1-large/test/HP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f51fe275d495ad87b8e85673f2d29954a6b18509d5ea421c830eeb61dce54faf +size 632092175 diff --git a/2AA-1-large/test/HP-traj-state0.pdb b/2AA-1-large/test/HP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a1d95d6a7066ad7389668a45ac4fe2b0226ff50e --- /dev/null +++ b/2AA-1-large/test/HP-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.304 0.837 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.642 1.441 -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 OXT PRO A 2 9.444 3.179 1.320 1.00 0.00 O +TER 35 PRO A 2 +END diff --git a/2AA-1-large/test/HR-traj-arrays.npz b/2AA-1-large/test/HR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5ae0e41e527ec27609e2f24cb31fd938e70a198c --- /dev/null +++ b/2AA-1-large/test/HR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:824938d19c595b5b77d23f7886f678450e186268efba22ff39ae176f0337aced +size 817258046 diff --git a/2AA-1-large/test/HR-traj-state0.pdb b/2AA-1-large/test/HR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dd1d1d56d12b7aacc3d4b68395c214b297805953 --- /dev/null +++ b/2AA-1-large/test/HR-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.308 0.839 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.640 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 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 OXT ARG A 2 9.475 5.216 0.028 1.00 0.00 O +TER 45 ARG A 2 +END diff --git a/2AA-1-large/test/HT-traj-arrays.npz b/2AA-1-large/test/HT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4ab8056670eb4a3dbc247f961c45fd415f415aae --- /dev/null +++ b/2AA-1-large/test/HT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:58e01645ca5a3c09c0c490e8333168daa80bd47ab94d1679473b0a175e52cc93 +size 632932627 diff --git a/2AA-1-large/test/HT-traj-state0.pdb b/2AA-1-large/test/HT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..25a2fe666b424865a66a1d635c86ae4247edd0c7 --- /dev/null +++ b/2AA-1-large/test/HT-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.632 1.447 -0.980 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.494 1.311 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 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 OXT THR A 2 9.444 5.319 0.008 1.00 0.00 O +TER 35 THR A 2 +END diff --git a/2AA-1-large/test/IG-traj-arrays.npz b/2AA-1-large/test/IG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..29c09844a003b6d938e8c05eb9b9294dd29c879e --- /dev/null +++ b/2AA-1-large/test/IG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:87504c98d3fd60c15d2a42d4ffb049dd0c0d441395cbff1830ccf16ad385106c +size 540845769 diff --git a/2AA-1-large/test/IG-traj-state0.pdb b/2AA-1-large/test/IG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..15eb398db6595da0b1a8bdba9fe3f6dc7923bede --- /dev/null +++ b/2AA-1-large/test/IG-traj-state0.pdb @@ -0,0 +1,32 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.466 -1.090 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.324 1.257 0.601 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 OXT GLY A 2 9.425 5.312 -0.011 1.00 0.00 O +TER 30 GLY A 2 +END diff --git a/2AA-1-large/test/IK-traj-arrays.npz b/2AA-1-large/test/IK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ee6dedb63841b7070e49a92cb771a04250b2afca --- /dev/null +++ b/2AA-1-large/test/IK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f9ed2b04c10da0fd982416ea34565b568f082205430b87c515fd0a6d5134f0ed +size 800822570 diff --git a/2AA-1-large/test/IK-traj-state0.pdb b/2AA-1-large/test/IK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0ee9687ef9a6098969f526d7621d6aaf9b051e9d --- /dev/null +++ b/2AA-1-large/test/IK-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.257 0.604 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.801 1.462 -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 OXT LYS A 2 9.440 5.325 0.064 1.00 0.00 O +TER 45 LYS A 2 +END diff --git a/2AA-1-large/test/IM-traj-arrays.npz b/2AA-1-large/test/IM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9b6836e99f386c326a5fc6d1a88dca16969ea605 --- /dev/null +++ b/2AA-1-large/test/IM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a651829b20847e44c0e3dc1a3548609c2c322f52767ffdeb8624b1896cfc2f72 +size 725428095 diff --git a/2AA-1-large/test/IM-traj-state0.pdb b/2AA-1-large/test/IM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dc863f6501441abf4db8a895da0f6d60f7c67d45 --- /dev/null +++ b/2AA-1-large/test/IM-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.462 -1.087 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.324 1.262 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 OXT MET A 2 9.440 5.324 0.060 1.00 0.00 O +TER 40 MET A 2 +END diff --git a/2AA-1-large/test/IQ-traj-arrays.npz b/2AA-1-large/test/IQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..088dd3055ea7bcad700fc79907e6debc63837eda --- /dev/null +++ b/2AA-1-large/test/IQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:855a4176aeb67313c5b280f13a2bf4a484f60eaf4c7317e389b038f7a80df269 +size 710894868 diff --git a/2AA-1-large/test/IQ-traj-state0.pdb b/2AA-1-large/test/IQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3656b53376e5353395730dfca25da8cec0b34866 --- /dev/null +++ b/2AA-1-large/test/IQ-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 -1.087 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.324 1.261 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 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 OXT GLN A 2 9.440 5.327 0.067 1.00 0.00 O +TER 40 GLN A 2 +END diff --git a/2AA-1-large/test/KC-traj-arrays.npz b/2AA-1-large/test/KC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..aabf7bb7cda5946a49b2c88089ae301bce6b1636 --- /dev/null +++ b/2AA-1-large/test/KC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2ff4f99acfd4d81331a473eb4205989ce49e7fd4f29798986976eb62bff4d999 +size 669536769 diff --git a/2AA-1-large/test/KC-traj-state0.pdb b/2AA-1-large/test/KC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..91882350aebcfb9ef11cbe56837e61b5452dbb5f --- /dev/null +++ b/2AA-1-large/test/KC-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.649 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 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 OXT CYS A 2 9.442 5.318 0.034 1.00 0.00 O +TER 37 CYS A 2 +END diff --git a/2AA-1-large/test/KD-traj-arrays.npz b/2AA-1-large/test/KD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e80c87670f60efcfb1f9cad4858dd8a4f622b4b4 --- /dev/null +++ b/2AA-1-large/test/KD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9dfad02fc46c949a091eb7a8d7f1e88137d256b15ecbbd050480c9a4ba5efbd0 +size 687954310 diff --git a/2AA-1-large/test/KD-traj-state0.pdb b/2AA-1-large/test/KD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..02d7cd13e38d9b6a5f5528a9baf3efac018c9a93 --- /dev/null +++ b/2AA-1-large/test/KD-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.649 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 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 OXT ASP A 2 9.437 5.331 0.093 1.00 0.00 O +TER 38 ASP A 2 +END diff --git a/2AA-1-large/test/KE-traj-arrays.npz b/2AA-1-large/test/KE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..088ea53423e48600825a1526406a700b6556c913 --- /dev/null +++ b/2AA-1-large/test/KE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9ed869564cb28ec0d6f8dd831a4c2b17945aea671bb2a047c49eac2818fc955d +size 743432686 diff --git a/2AA-1-large/test/KE-traj-state0.pdb b/2AA-1-large/test/KE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..883a343b905b0deaed2268ff4d099b242dd6e723 --- /dev/null +++ b/2AA-1-large/test/KE-traj-state0.pdb @@ -0,0 +1,43 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.654 1.436 -0.995 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.485 1.305 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 OXT GLU A 2 9.441 5.326 0.056 1.00 0.00 O +TER 41 GLU A 2 +END diff --git a/2AA-1-large/test/KG-traj-arrays.npz b/2AA-1-large/test/KG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fea0d6921771f58debde9deabb4ef12a403cb788 --- /dev/null +++ b/2AA-1-large/test/KG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:38da73a85802f2cd18acac66b77ce0e57c378a2ab8345006faaa25cff8257e60 +size 595579113 diff --git a/2AA-1-large/test/KG-traj-state0.pdb b/2AA-1-large/test/KG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..577b8ea75788f128d6d0320eddcf051b58383f50 --- /dev/null +++ b/2AA-1-large/test/KG-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.302 0.828 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.654 1.443 -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 OXT GLY A 2 9.425 5.311 -0.023 1.00 0.00 O +TER 33 GLY A 2 +END diff --git a/2AA-1-large/test/KI-traj-arrays.npz b/2AA-1-large/test/KI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e27e737ee3c908ab34914f30bf11cfe0ce0d8d44 --- /dev/null +++ b/2AA-1-large/test/KI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:391cddc6d29323952604671ddf55cf80e4739b0fb549d84c911fa31394216896 +size 800067185 diff --git a/2AA-1-large/test/KI-traj-state0.pdb b/2AA-1-large/test/KI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..39f465381d60c71f78d43b0471a57aa6d1b78b02 --- /dev/null +++ b/2AA-1-large/test/KI-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.301 0.833 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.645 1.440 -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 OXT ILE A 2 9.441 5.328 0.060 1.00 0.00 O +TER 45 ILE A 2 +END diff --git a/2AA-1-large/test/KN-traj-arrays.npz b/2AA-1-large/test/KN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..59ca4cbdd8fd43cbd5cc3a9fa8c91789a94c2fb7 --- /dev/null +++ b/2AA-1-large/test/KN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:49db1f65ed759a6245188a292dc6786dca8434bd7a4ab90d85e1d9941b5525f9 +size 710284862 diff --git a/2AA-1-large/test/KN-traj-state0.pdb b/2AA-1-large/test/KN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1229f9d30de255ab3adfa8218e75b3a1134a68a6 --- /dev/null +++ b/2AA-1-large/test/KN-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.300 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 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 OXT ASN A 2 9.439 5.333 0.059 1.00 0.00 O +TER 40 ASN A 2 +END diff --git a/2AA-1-large/test/KQ-traj-arrays.npz b/2AA-1-large/test/KQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..aa7d70bf4140646ae1b0e1e93238d0b029084f71 --- /dev/null +++ b/2AA-1-large/test/KQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:be25208fb794077c417abce33a0598a8e64d7ea2c26d2eeb1891868f5e7e62b4 +size 780057947 diff --git a/2AA-1-large/test/KQ-traj-state0.pdb b/2AA-1-large/test/KQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e5c866b56e6c62a82a473c4cabf5c4859394bc28 --- /dev/null +++ b/2AA-1-large/test/KQ-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.444 -0.990 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.490 1.299 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 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 OXT GLN A 2 9.441 5.326 0.055 1.00 0.00 O +TER 43 GLN A 2 +END diff --git a/2AA-1-large/test/KR-traj-arrays.npz b/2AA-1-large/test/KR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b6a2d9e0959aa995b53fc9a7666f80d2cdb4f0e1 --- /dev/null +++ b/2AA-1-large/test/KR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5cdeb9e9943fb9690adfea3bf97aac568f941547f9d99e3d49792f3f1306e077 +size 890729631 diff --git a/2AA-1-large/test/KR-traj-state0.pdb b/2AA-1-large/test/KR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5c9068e3c2e3adab1f050006e896816fb9f1f2c5 --- /dev/null +++ b/2AA-1-large/test/KR-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.486 1.301 0.826 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 OXT ARG A 2 9.441 5.325 0.053 1.00 0.00 O +TER 50 ARG A 2 +END diff --git a/2AA-1-large/test/KS-traj-arrays.npz b/2AA-1-large/test/KS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..16f036c4db3880c75cb80b0851269406929946e3 --- /dev/null +++ b/2AA-1-large/test/KS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1cb9385a1c62abc022bed38443ab9a791df11ef28e41d6aa7d40fdc059628914 +size 669168360 diff --git a/2AA-1-large/test/KS-traj-state0.pdb b/2AA-1-large/test/KS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e9e223c18b20eedb3d14c6cf91d46d426ea8e053 --- /dev/null +++ b/2AA-1-large/test/KS-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.306 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 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 OXT SER A 2 9.442 5.322 0.038 1.00 0.00 O +TER 37 SER A 2 +END diff --git a/2AA-1-large/test/LM-traj-arrays.npz b/2AA-1-large/test/LM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6b325d5de8ea7c2569b40e7b4d421344708239c2 --- /dev/null +++ b/2AA-1-large/test/LM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:61a2088cb1ff1529efa6f4102fb950c8a991928ac117cd167a17552ddbc6fc4f +size 725480939 diff --git a/2AA-1-large/test/LM-traj-state0.pdb b/2AA-1-large/test/LM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..abc527e0a25f632a3a31f90cb1d49ca6c0e5b03b --- /dev/null +++ b/2AA-1-large/test/LM-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.436 -0.988 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.495 1.298 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 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 OXT MET A 2 9.440 5.326 0.060 1.00 0.00 O +TER 40 MET A 2 +END diff --git a/2AA-1-large/test/LV-traj-arrays.npz b/2AA-1-large/test/LV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..02bf7430039e810dc6d05b0aa48c866cec97d9df --- /dev/null +++ b/2AA-1-large/test/LV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:870e455ad6af023e00235e0e54082c7ef9d6cd60576d4c27e754bb7ee8edfa64 +size 706436952 diff --git a/2AA-1-large/test/LV-traj-state0.pdb b/2AA-1-large/test/LV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7b77618cc0c5b678f1b80172fe88213b29d97b7b --- /dev/null +++ b/2AA-1-large/test/LV-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.638 1.431 -0.983 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 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 OXT VAL A 2 9.441 5.327 0.064 1.00 0.00 O +TER 39 VAL A 2 +END diff --git a/2AA-1-large/test/LW-traj-arrays.npz b/2AA-1-large/test/LW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bcef74aa14d18ab8b80ba29f55be45ce9467e381 --- /dev/null +++ b/2AA-1-large/test/LW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1d3a1d8d24a1c78ba9de374ef6a5b8ae594a577e5eeaca58a861beaaffa1f3f0 +size 853443648 diff --git a/2AA-1-large/test/LW-traj-state0.pdb b/2AA-1-large/test/LW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8309310d6a3ea513f11b7cffa39eba682935f04b --- /dev/null +++ b/2AA-1-large/test/LW-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 -0.988 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.298 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 OXT TRP A 2 9.435 5.332 0.033 1.00 0.00 O +TER 47 TRP A 2 +END diff --git a/2AA-1-large/test/LY-traj-arrays.npz b/2AA-1-large/test/LY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c2c1be7fe8f1a70448ee0781cecc532800cf614f --- /dev/null +++ b/2AA-1-large/test/LY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:02d54895c211b0cc18f920567b68bf10436fbc868a239a057aca633807efb8c7 +size 798661006 diff --git a/2AA-1-large/test/LY-traj-state0.pdb b/2AA-1-large/test/LY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e0ab9ea9a186444bd059b32e3b93c9a150270b5 --- /dev/null +++ b/2AA-1-large/test/LY-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.298 0.835 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.647 1.434 -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 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 OXT TYR A 2 9.436 5.337 0.076 1.00 0.00 O +TER 44 TYR A 2 +END diff --git a/2AA-1-large/test/MA-traj-arrays.npz b/2AA-1-large/test/MA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1e560bb52d6c1e06080d68b555788f82aa5f81de --- /dev/null +++ b/2AA-1-large/test/MA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:01d44accb3c1b84fc0d64486c8b14d62d01077d7b657470470bfbef9077c316b +size 558998227 diff --git a/2AA-1-large/test/MA-traj-state0.pdb b/2AA-1-large/test/MA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..57b397bbf186b3ab13ab8763ea8e9894148db363 --- /dev/null +++ b/2AA-1-large/test/MA-traj-state0.pdb @@ -0,0 +1,33 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.306 0.835 1.00 0.00 H +ATOM 3 H3 MET A 1 2.645 1.444 -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 OXT ALA A 2 9.443 5.308 0.005 1.00 0.00 O +TER 31 ALA A 2 +END diff --git a/2AA-1-large/test/MC-traj-arrays.npz b/2AA-1-large/test/MC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8071022c2ace265b1f32ba982e679635c89c7990 --- /dev/null +++ b/2AA-1-large/test/MC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0302270ea2b26d33efd4b5bffb583cdfd200a19991958faa4cdec9d72cd5b73c +size 577904979 diff --git a/2AA-1-large/test/MC-traj-state0.pdb b/2AA-1-large/test/MC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e4584ed51de4c85c79b036ee78b71c306ecd8a72 --- /dev/null +++ b/2AA-1-large/test/MC-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.308 0.837 1.00 0.00 H +ATOM 3 H3 MET A 1 2.645 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 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 OXT CYS A 2 9.442 5.318 0.036 1.00 0.00 O +TER 32 CYS A 2 +END diff --git a/2AA-1-large/test/ME-traj-arrays.npz b/2AA-1-large/test/ME-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c50ee9b5cc53c5a1d1a40fb259cbe8f0452c7061 --- /dev/null +++ b/2AA-1-large/test/ME-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cc52e362a66416bc8f88a0dae8277aaf72ed825c46953118a120fd3a3b6b5640 +size 651729340 diff --git a/2AA-1-large/test/ME-traj-state0.pdb b/2AA-1-large/test/ME-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..890495b41b2208e9340867e7493a48363512022e --- /dev/null +++ b/2AA-1-large/test/ME-traj-state0.pdb @@ -0,0 +1,38 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.306 0.835 1.00 0.00 H +ATOM 3 H3 MET A 1 2.644 1.445 -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 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 OXT GLU A 2 9.440 5.326 0.058 1.00 0.00 O +TER 36 GLU A 2 +END diff --git a/2AA-1-large/test/MI-traj-arrays.npz b/2AA-1-large/test/MI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9b94a70a2633dbc447dec17a8e1158c380ec9931 --- /dev/null +++ b/2AA-1-large/test/MI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bf95be9f1beadbb04aefc9bee1d62b3e98b4207c6fab4e7bc849fe4ccde0d844 +size 710270540 diff --git a/2AA-1-large/test/MI-traj-state0.pdb b/2AA-1-large/test/MI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c51261fbedae91830814d9f46751f4854b458616 --- /dev/null +++ b/2AA-1-large/test/MI-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.636 1.445 -0.983 1.00 0.00 H +ATOM 3 H3 MET A 1 2.499 1.303 0.840 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 OXT ILE A 2 9.441 5.328 0.062 1.00 0.00 O +TER 40 ILE A 2 +END diff --git a/2AA-1-large/test/MK-traj-arrays.npz b/2AA-1-large/test/MK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4f953c72c0d2656ec07cd36d31eed81139475cff --- /dev/null +++ b/2AA-1-large/test/MK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:00528263555b5bbb6d0f8267c3052f68832fc5d11e2afe0faa53dfcd2f62b078 +size 780146106 diff --git a/2AA-1-large/test/MK-traj-state0.pdb b/2AA-1-large/test/MK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..971035fd0290c8f1bc83e01d0dc555951a8e5067 --- /dev/null +++ b/2AA-1-large/test/MK-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.644 1.443 -0.988 1.00 0.00 H +ATOM 3 H3 MET A 1 2.493 1.307 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 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 OXT LYS A 2 9.441 5.325 0.054 1.00 0.00 O +TER 43 LYS A 2 +END diff --git a/2AA-1-large/test/MV-traj-arrays.npz b/2AA-1-large/test/MV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ff5bde15269f84ff54fb4cfd7bc5cf74bba7122c --- /dev/null +++ b/2AA-1-large/test/MV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4c9483fadae1e7532a7e335e76370949255215e62c87da80cb3fe7e23c80e023 +size 669438410 diff --git a/2AA-1-large/test/MV-traj-state0.pdb b/2AA-1-large/test/MV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7686ae3f80c651feb11994d1702b7b2011342529 --- /dev/null +++ b/2AA-1-large/test/MV-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.627 1.441 -0.976 1.00 0.00 H +ATOM 3 H3 MET A 1 2.507 1.307 0.850 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 OXT VAL A 2 9.441 5.325 0.054 1.00 0.00 O +TER 37 VAL A 2 +END diff --git a/2AA-1-large/test/MW-traj-arrays.npz b/2AA-1-large/test/MW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f03f2cc652dd9b21568280c4b2beeffa386dc0da --- /dev/null +++ b/2AA-1-large/test/MW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3b30aff21e9fcf251022f68946e1186258da17fce880bab84ac2d48b6de65ad2 +size 816578806 diff --git a/2AA-1-large/test/MW-traj-state0.pdb b/2AA-1-large/test/MW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7fee46cf5fe6911cb3a5dd253f2683df68991363 --- /dev/null +++ b/2AA-1-large/test/MW-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.303 0.835 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 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 OXT TRP A 2 9.436 5.329 0.021 1.00 0.00 O +TER 45 TRP A 2 +END diff --git a/2AA-1-large/test/MY-traj-arrays.npz b/2AA-1-large/test/MY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..07103b2e936d6479f6ddfc24a71af35a61c0164c --- /dev/null +++ b/2AA-1-large/test/MY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c56c74286bf6d5637c480134383d30bf41ed1b8de425e717980b76fa71047feb +size 761690325 diff --git a/2AA-1-large/test/MY-traj-state0.pdb b/2AA-1-large/test/MY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..32c156ee61d8acef05c061d56a5e00009d6d1b6e --- /dev/null +++ b/2AA-1-large/test/MY-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.644 1.436 -0.988 1.00 0.00 H +ATOM 3 H3 MET A 1 2.494 1.311 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 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 OXT TYR A 2 9.437 5.334 0.065 1.00 0.00 O +TER 42 TYR A 2 +END diff --git a/2AA-1-large/test/NC-traj-arrays.npz b/2AA-1-large/test/NC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b43c799f0781a85f41f7bdf70d0845e8347e0a6b --- /dev/null +++ b/2AA-1-large/test/NC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7eddad7cd1a78bf33bd6e1efa96a5444e706fc528f86ec31d45995bc9e0a3a8d +size 523080421 diff --git a/2AA-1-large/test/NC-traj-state0.pdb b/2AA-1-large/test/NC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fab134d51f7597fa2307adcff35623e0adfbd2f8 --- /dev/null +++ b/2AA-1-large/test/NC-traj-state0.pdb @@ -0,0 +1,31 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.492 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 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 OXT CYS A 2 9.441 5.321 0.042 1.00 0.00 O +TER 29 CYS A 2 +END diff --git a/2AA-1-large/test/NE-traj-arrays.npz b/2AA-1-large/test/NE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9c3271ca62175dedb245b8a1b34ee9f82040906b --- /dev/null +++ b/2AA-1-large/test/NE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0909f84a71ab89c3985cbb4c5593cef7bd03bb59c634a36f4ca9e4c07096163d +size 596778872 diff --git a/2AA-1-large/test/NE-traj-state0.pdb b/2AA-1-large/test/NE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0a093877bb7fd402ba85c334f628fad1835468f2 --- /dev/null +++ b/2AA-1-large/test/NE-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.493 1.307 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 OXT GLU A 2 9.440 5.329 0.063 1.00 0.00 O +TER 33 GLU A 2 +END diff --git a/2AA-1-large/test/NF-traj-arrays.npz b/2AA-1-large/test/NF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9a50b9303c4f24ef03abb991fa33f95bf91c384a --- /dev/null +++ b/2AA-1-large/test/NF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:02345f18c78f202f7e37efc0cb2a28b9aa05d83d838b114fa7e71136e45f6e45 +size 674819731 diff --git a/2AA-1-large/test/NF-traj-state0.pdb b/2AA-1-large/test/NF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6c593b5e26853e309792571f825e1fbec1729218 --- /dev/null +++ b/2AA-1-large/test/NF-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.449 -0.993 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.489 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 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 OXT PHE A 2 9.437 5.333 0.076 1.00 0.00 O +TER 38 PHE A 2 +END diff --git a/2AA-1-large/test/NK-traj-arrays.npz b/2AA-1-large/test/NK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bb1ae814741d0575d568a7ba77d0fdb8eaa7d75e --- /dev/null +++ b/2AA-1-large/test/NK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6ac592a1800000994aec4c99210bf6a3094238cc083312efbf9f0eec69cb3e97 +size 725397467 diff --git a/2AA-1-large/test/NK-traj-state0.pdb b/2AA-1-large/test/NK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f0d8b2c239cf3abce099f4145385fd2efc599c92 --- /dev/null +++ b/2AA-1-large/test/NK-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.310 0.839 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.644 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 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 OXT LYS A 2 9.440 5.327 0.059 1.00 0.00 O +TER 40 LYS A 2 +END diff --git a/2AA-1-large/test/NQ-traj-arrays.npz b/2AA-1-large/test/NQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7936846ffc335b2c7b5e0cab51cc8d1a93cceb06 --- /dev/null +++ b/2AA-1-large/test/NQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:17ed8d4c038cabfd508671adef28078e5f38054c43c5d52fa058b61723d00095 +size 633535919 diff --git a/2AA-1-large/test/NQ-traj-state0.pdb b/2AA-1-large/test/NQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ba810166b87250dc406cb1209132f89d921ba814 --- /dev/null +++ b/2AA-1-large/test/NQ-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.659 1.443 -0.999 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.480 1.310 0.823 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 OXT GLN A 2 9.440 5.329 0.062 1.00 0.00 O +TER 35 GLN A 2 +END diff --git a/2AA-1-large/test/NY-traj-arrays.npz b/2AA-1-large/test/NY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9e0428a8f44927ab4a44a69f55287e3827b1a9e6 --- /dev/null +++ b/2AA-1-large/test/NY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7795467f9428c7f098b00abad439747aaea711c09cdf6f96c78072c6426e6495 +size 706943387 diff --git a/2AA-1-large/test/NY-traj-state0.pdb b/2AA-1-large/test/NY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f15c55119e5c3102d8fabd2e477a5e56146388e2 --- /dev/null +++ b/2AA-1-large/test/NY-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.308 0.834 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 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 OXT TYR A 2 9.436 5.337 0.070 1.00 0.00 O +TER 39 TYR A 2 +END diff --git a/2AA-1-large/test/QF-traj-arrays.npz b/2AA-1-large/test/QF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fb035865b6f8c009ba318e3d4684263e3255b829 --- /dev/null +++ b/2AA-1-large/test/QF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b4a5c9edd7f0ae974e7908c2b2b3df2f1ae95dfe0cb0d391bb088ccde7b191e8 +size 743374495 diff --git a/2AA-1-large/test/QF-traj-state0.pdb b/2AA-1-large/test/QF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..83102753d6ea432fab68d045cdb64adfa8d172a6 --- /dev/null +++ b/2AA-1-large/test/QF-traj-state0.pdb @@ -0,0 +1,43 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.306 0.834 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.642 1.448 -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 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 OXT PHE A 2 9.437 5.331 0.070 1.00 0.00 O +TER 41 PHE A 2 +END diff --git a/2AA-1-large/test/QG-traj-arrays.npz b/2AA-1-large/test/QG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bafda37f043b24e2dc8be4eef08d2b0108800217 --- /dev/null +++ b/2AA-1-large/test/QG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14d3e14ed2ec4e84be109d8ee21478cf75ea514bf672f6bb4dec0ea2ade663fe +size 503779897 diff --git a/2AA-1-large/test/QG-traj-state0.pdb b/2AA-1-large/test/QG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bf8c4daa8c127c09de53512dc7b7dec1295dad2a --- /dev/null +++ b/2AA-1-large/test/QG-traj-state0.pdb @@ -0,0 +1,30 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.445 -0.993 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 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 OXT GLY A 2 9.425 5.312 -0.021 1.00 0.00 O +TER 28 GLY A 2 +END diff --git a/2AA-1-large/test/QM-traj-arrays.npz b/2AA-1-large/test/QM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3b4864d2f0255b26d79757ecee351a9d6c28ede6 --- /dev/null +++ b/2AA-1-large/test/QM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:efe7b29e83ba7669e13bfde0d5a7215d8c4f25ac24171dc58139f8806dd459e8 +size 688479837 diff --git a/2AA-1-large/test/QM-traj-state0.pdb b/2AA-1-large/test/QM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b18abc76c873cb5c9cf58773bf6bee543411a0e2 --- /dev/null +++ b/2AA-1-large/test/QM-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.446 -0.988 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.492 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 MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 31 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 32 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 33 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 34 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 35 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT MET A 2 9.441 5.324 0.049 1.00 0.00 O +TER 38 MET A 2 +END diff --git a/2AA-1-large/test/QQ-traj-arrays.npz b/2AA-1-large/test/QQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..38808879b3a7a9b1d3cac7dd52a5510fe148732a --- /dev/null +++ b/2AA-1-large/test/QQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8db31e5c84c6b7ef165063411704e2ccb4672a037659c2b46cdc7b7074f0913d +size 688343902 diff --git a/2AA-1-large/test/QQ-traj-state0.pdb b/2AA-1-large/test/QQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..32f2648ad37fc524c220dfe30b0c28f5dffe6e3e --- /dev/null +++ b/2AA-1-large/test/QQ-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.490 1.304 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 OXT GLN A 2 9.440 5.326 0.057 1.00 0.00 O +TER 38 GLN A 2 +END diff --git a/2AA-1-large/test/QW-traj-arrays.npz b/2AA-1-large/test/QW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a452a58c3437b776925382026a9ad62f3f0a11d4 --- /dev/null +++ b/2AA-1-large/test/QW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b71754fbb1aaea0daee377b614252772b250d47c87afe6e4260233d7895eb5d0 +size 816444658 diff --git a/2AA-1-large/test/QW-traj-state0.pdb b/2AA-1-large/test/QW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..322f3e1ed3678597a3e2bb93920edb2b6ee5bbae --- /dev/null +++ b/2AA-1-large/test/QW-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.833 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.648 1.445 -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 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 OXT TRP A 2 9.436 5.330 0.021 1.00 0.00 O +TER 45 TRP A 2 +END diff --git a/2AA-1-large/test/RC-traj-arrays.npz b/2AA-1-large/test/RC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a117c83c3e6381ba07295f5ca073632426aa7f79 --- /dev/null +++ b/2AA-1-large/test/RC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:124f03067ba43b04426f411a24cb71fa499cde9a9eea6b8b72471b66fc0d8b68 +size 705605435 diff --git a/2AA-1-large/test/RC-traj-state0.pdb b/2AA-1-large/test/RC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..19881b311bbd9245dee9635078fb7e1974301c2e --- /dev/null +++ b/2AA-1-large/test/RC-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 -0.993 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 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 OXT CYS A 2 9.442 5.318 0.032 1.00 0.00 O +TER 39 CYS A 2 +END diff --git a/2AA-1-large/test/RF-traj-arrays.npz b/2AA-1-large/test/RF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c795a4bd5ac425a34f27619ad0a5c202861a3b74 --- /dev/null +++ b/2AA-1-large/test/RF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:06c9628291f5f000bc3baa61ccc9e9ad4f5837014f1db23735f24d0ddbcc88a9 +size 853734351 diff --git a/2AA-1-large/test/RF-traj-state0.pdb b/2AA-1-large/test/RF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0713f3add7535e8860cf6104fa9a661dbe2fc99d --- /dev/null +++ b/2AA-1-large/test/RF-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.299 0.827 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.648 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 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 OXT PHE A 2 9.437 5.330 0.066 1.00 0.00 O +TER 48 PHE A 2 +END diff --git a/2AA-1-large/test/RL-traj-arrays.npz b/2AA-1-large/test/RL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2a81f540915462d134fb6f44f2763f466c41e884 --- /dev/null +++ b/2AA-1-large/test/RL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:274d4ef7535d9b77e2d4bfe9d47880b185b36f6b0197daff6178e86fcbc96a68 +size 835185172 diff --git a/2AA-1-large/test/RL-traj-state0.pdb b/2AA-1-large/test/RL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ae465870301d1c25696a10bc1db17fa21578f227 --- /dev/null +++ b/2AA-1-large/test/RL-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 2.487 1.304 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 OXT LEU A 2 9.440 5.336 0.042 1.00 0.00 O +TER 47 LEU A 2 +END diff --git a/2AA-1-large/test/RQ-traj-arrays.npz b/2AA-1-large/test/RQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..354df41b4309835afc77c77071d23828bb792273 --- /dev/null +++ b/2AA-1-large/test/RQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4db9f0bc919faa89b63bb42ad079559613f3c0a9a71fe0b213f1c35e838827e5 +size 799848399 diff --git a/2AA-1-large/test/RQ-traj-state0.pdb b/2AA-1-large/test/RQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fd20448872738d23d8651538bf383f11e3e34ed6 --- /dev/null +++ b/2AA-1-large/test/RQ-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.301 0.828 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 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 OXT GLN A 2 9.441 5.326 0.052 1.00 0.00 O +TER 45 GLN A 2 +END diff --git a/2AA-1-large/test/RT-traj-arrays.npz b/2AA-1-large/test/RT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4590321abca02c49bc1ff90c917420610fd6f366 --- /dev/null +++ b/2AA-1-large/test/RT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:96b8f8c9b933607e7551736acb9e905ad06ee8e0912a452a74c285c4c2eaedb0 +size 760544333 diff --git a/2AA-1-large/test/RT-traj-state0.pdb b/2AA-1-large/test/RT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1e4c2988ede24364f5c21edeea061c614412dcb4 --- /dev/null +++ b/2AA-1-large/test/RT-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.444 -0.986 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.493 1.308 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 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 OXT THR A 2 9.443 5.318 0.021 1.00 0.00 O +TER 42 THR A 2 +END diff --git a/2AA-1-large/test/RV-traj-arrays.npz b/2AA-1-large/test/RV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d6542070f5852ca7f008afe4245372f39f4a8dab --- /dev/null +++ b/2AA-1-large/test/RV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:90f18f8d862c77d6c79883c976a4839eb6cb2e1ebd255086f553877fa57d25bb +size 797075039 diff --git a/2AA-1-large/test/RV-traj-state0.pdb b/2AA-1-large/test/RV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..64281ee1f247fe08beb326c1a1fc1bfa7bca4c1b --- /dev/null +++ b/2AA-1-large/test/RV-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.436 -0.987 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.493 1.298 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 OXT VAL A 2 9.442 5.325 0.050 1.00 0.00 O +TER 44 VAL A 2 +END diff --git a/2AA-1-large/test/RY-traj-arrays.npz b/2AA-1-large/test/RY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d66ca194246b476634a10b1861ec10cf668c114b --- /dev/null +++ b/2AA-1-large/test/RY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d7cd09002a710a8d26c02275ef504bee88012ecbc505177b8ccdb9873d827cf9 +size 889463970 diff --git a/2AA-1-large/test/RY-traj-state0.pdb b/2AA-1-large/test/RY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..583afc4e7e15d0bab2ae9de3dfc4d8bb512ba1af --- /dev/null +++ b/2AA-1-large/test/RY-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.646 1.440 -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 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 OXT TYR A 2 9.437 5.334 0.060 1.00 0.00 O +TER 49 TYR A 2 +END diff --git a/2AA-1-large/test/SD-traj-arrays.npz b/2AA-1-large/test/SD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c5a1e08b1f4411300e4b06c38947a28c9a7d3366 --- /dev/null +++ b/2AA-1-large/test/SD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f52bfd3912b03b2d20441784bc2303196aeb45c46b0da8a33500b88862cfefcb +size 486502820 diff --git a/2AA-1-large/test/SD-traj-state0.pdb b/2AA-1-large/test/SD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0a8dc03f6c7afbb0833428c7c594f75381fd3e00 --- /dev/null +++ b/2AA-1-large/test/SD-traj-state0.pdb @@ -0,0 +1,29 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.647 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 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 OXT ASP A 2 9.436 5.331 0.110 1.00 0.00 O +TER 27 ASP A 2 +END diff --git a/2AA-1-large/test/SQ-traj-arrays.npz b/2AA-1-large/test/SQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1dbaf528c55d92f937a7967125f9ce7061adeb4b --- /dev/null +++ b/2AA-1-large/test/SQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:69a49a2440bec04f6fe80f71abbe34d2407cd0fa0d1ed14c77d3940d22b092cc +size 567088039 diff --git a/2AA-1-large/test/SQ-traj-state0.pdb b/2AA-1-large/test/SQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2065441ec0fd026183959c0533e01d75cffb4b51 --- /dev/null +++ b/2AA-1-large/test/SQ-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.312 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 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 OXT GLN A 2 9.440 5.326 0.072 1.00 0.00 O +TER 32 GLN A 2 +END diff --git a/2AA-1-large/test/ST-traj-arrays.npz b/2AA-1-large/test/ST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..60ce040eb3cdc6ac6d3274366b5644115ea42b5a --- /dev/null +++ b/2AA-1-large/test/ST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c5a4a19a18ef4fd571370c5e96456b7555a06f8e513ddf2f5bb34a4a2fb89a23 +size 523253900 diff --git a/2AA-1-large/test/ST-traj-state0.pdb b/2AA-1-large/test/ST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8f29ca57432054014ff75e46f6b36cefccb9bd44 --- /dev/null +++ b/2AA-1-large/test/ST-traj-state0.pdb @@ -0,0 +1,31 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.449 -0.978 1.00 0.00 H +ATOM 3 H3 SER A 1 2.501 1.311 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 OXT THR A 2 9.443 5.319 0.040 1.00 0.00 O +TER 29 THR A 2 +END diff --git a/2AA-1-large/test/SY-traj-arrays.npz b/2AA-1-large/test/SY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..09e90b54c2594f9e58fe5eb1e52609bb0c41dc87 --- /dev/null +++ b/2AA-1-large/test/SY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8777008fd95bb421b90a93fb1ebdec10055e6bcbbc856dfc0859f4e19eeb22f5 +size 651984273 diff --git a/2AA-1-large/test/SY-traj-state0.pdb b/2AA-1-large/test/SY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c3a72332fdc9b2419a4fbbe76685497f4331a71 --- /dev/null +++ b/2AA-1-large/test/SY-traj-state0.pdb @@ -0,0 +1,38 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.631 1.451 -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 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 OXT TYR A 2 9.436 5.334 0.081 1.00 0.00 O +TER 36 TYR A 2 +END diff --git a/2AA-1-large/test/TA-traj-arrays.npz b/2AA-1-large/test/TA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cbda9dc1684440ce1453e0c6c27712d81d149995 --- /dev/null +++ b/2AA-1-large/test/TA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e9e1de8fd5efa7805aebd5b5dd8501c1dedf4bbfd03f52a947bc2cfe7a71ac4 +size 504314674 diff --git a/2AA-1-large/test/TA-traj-state0.pdb b/2AA-1-large/test/TA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..070c56149a1239ec77d8ff38977eb3c18d08bfd6 --- /dev/null +++ b/2AA-1-large/test/TA-traj-state0.pdb @@ -0,0 +1,30 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.113 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.683 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 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 OXT ALA A 2 9.443 5.308 0.023 1.00 0.00 O +TER 28 ALA A 2 +END diff --git a/2AA-1-large/test/TD-traj-arrays.npz b/2AA-1-large/test/TD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5ab423fe6c6ed9c566aab2fc0c847043ecf7e70f --- /dev/null +++ b/2AA-1-large/test/TD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e449a30ef0c49d3ae00dab8aa4d43de8270af543accd37b118320901c2076df2 +size 530789272 diff --git a/2AA-1-large/test/TD-traj-state0.pdb b/2AA-1-large/test/TD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f9d642a6cae1d7ac8914b9a6fe997d1b8ba66f0c --- /dev/null +++ b/2AA-1-large/test/TD-traj-state0.pdb @@ -0,0 +1,32 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.794 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 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 OXT ASP A 2 9.435 5.330 0.114 1.00 0.00 O +TER 30 ASP A 2 +END diff --git a/2AA-1-large/test/TE-traj-arrays.npz b/2AA-1-large/test/TE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5d397b5621d9b7daee31fd27bd3da969ea28276c --- /dev/null +++ b/2AA-1-large/test/TE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2db241782095d902fe316adcd166339335675286dc43904d5db7f9c8d57cc5f0 +size 597035167 diff --git a/2AA-1-large/test/TE-traj-state0.pdb b/2AA-1-large/test/TE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..184a352562e26e20a6cbc1b748d930686c8f41dc --- /dev/null +++ b/2AA-1-large/test/TE-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.112 0.797 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 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 OXT GLU A 2 9.439 5.326 0.077 1.00 0.00 O +TER 33 GLU A 2 +END diff --git a/2AA-1-large/test/TF-traj-arrays.npz b/2AA-1-large/test/TF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b372f018aa47c36d0f27b4d695d1d2629468c3d1 --- /dev/null +++ b/2AA-1-large/test/TF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3cd5a6c4e4416c01fd97a5aaf865397b0a676e22b149cad62a970794719fb1a6 +size 688801642 diff --git a/2AA-1-large/test/TF-traj-state0.pdb b/2AA-1-large/test/TF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..05706773693c015031eabd7e679fdaef161dfd8e --- /dev/null +++ b/2AA-1-large/test/TF-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.450 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.533 1.114 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 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 OXT PHE A 2 9.436 5.329 0.091 1.00 0.00 O +TER 38 PHE A 2 +END diff --git a/2AA-1-large/test/TI-traj-arrays.npz b/2AA-1-large/test/TI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..449b6108a1a2e218357738738733be1a4d2cdfa0 --- /dev/null +++ b/2AA-1-large/test/TI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dbbb9c6782f992f3431026810758fb49f8ca495a27160018203121c74839da79 +size 656769644 diff --git a/2AA-1-large/test/TI-traj-state0.pdb b/2AA-1-large/test/TI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..34529253d56155c51170e28652f927cb682d4b6f --- /dev/null +++ b/2AA-1-large/test/TI-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 2.680 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 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 OXT ILE A 2 9.440 5.327 0.080 1.00 0.00 O +TER 37 ILE A 2 +END diff --git a/2AA-1-large/test/TK-traj-arrays.npz b/2AA-1-large/test/TK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..baf076d7880487a2e4a198a0fb16913c12dc5cb5 --- /dev/null +++ b/2AA-1-large/test/TK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:decb11d66352722347eeecd6dc997d9905a1fa692f20e1bd48d294ae5dac79ee +size 725561991 diff --git a/2AA-1-large/test/TK-traj-state0.pdb b/2AA-1-large/test/TK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..deadd3e81b8f662e2b18b987be7b31f0e258b4c1 --- /dev/null +++ b/2AA-1-large/test/TK-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 -1.018 1.00 0.00 H +ATOM 3 H3 THR A 1 2.531 1.109 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 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 OXT LYS A 2 9.439 5.324 0.073 1.00 0.00 O +TER 40 LYS A 2 +END diff --git a/2AA-1-large/test/TT-traj-arrays.npz b/2AA-1-large/test/TT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3ff457c826e9aa101353d6b4875075e01b2b6120 --- /dev/null +++ b/2AA-1-large/test/TT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fc2fc22c0eefc3ac4aac63f7f6b17878ef66a37ab5d179b42d7264e5fc8644c2 +size 578181037 diff --git a/2AA-1-large/test/TT-traj-state0.pdb b/2AA-1-large/test/TT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d205a838fb66020293c1db985f300ac2164a8e7c --- /dev/null +++ b/2AA-1-large/test/TT-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.452 -1.007 1.00 0.00 H +ATOM 3 H3 THR A 1 2.537 1.114 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 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 OXT THR A 2 9.443 5.318 0.043 1.00 0.00 O +TER 32 THR A 2 +END diff --git a/2AA-1-large/test/TY-traj-arrays.npz b/2AA-1-large/test/TY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8999fef75d95f9385a69af6d2579d30e320bb5aa --- /dev/null +++ b/2AA-1-large/test/TY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:90a59848ca19252864a79e011aeb281f9f15d7a3cf8e5827ad8edf2098a93af9 +size 707061365 diff --git a/2AA-1-large/test/TY-traj-state0.pdb b/2AA-1-large/test/TY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9d1342975d6f2ad504c911b0e2a685e6758b037e --- /dev/null +++ b/2AA-1-large/test/TY-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.111 0.792 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 OXT TYR A 2 9.435 5.333 0.085 1.00 0.00 O +TER 39 TYR A 2 +END diff --git a/2AA-1-large/test/VV-traj-arrays.npz b/2AA-1-large/test/VV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..52cfe46b393a3f64c390b5c46b6309b8ca4f0cdc --- /dev/null +++ b/2AA-1-large/test/VV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4eaed99aed925def888bf3ccca06ff394258c203f15a15db51a15de80bdc2186 +size 651572957 diff --git a/2AA-1-large/test/VV-traj-state0.pdb b/2AA-1-large/test/VV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1c3209b66ead4a379aa60ceed4a7e647aa9a1fc5 --- /dev/null +++ b/2AA-1-large/test/VV-traj-state0.pdb @@ -0,0 +1,38 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.459 -1.075 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.338 1.278 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 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 OXT VAL A 2 9.441 5.326 0.068 1.00 0.00 O +TER 36 VAL A 2 +END diff --git a/2AA-1-large/test/WF-traj-arrays.npz b/2AA-1-large/test/WF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..98492094d8189d99efbf2dfa81cf4346ade1d4e4 --- /dev/null +++ b/2AA-1-large/test/WF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:71eda12a42fe734129f9c06c13ce363f9ff2cefc76cfa49e2c9ca8d20f2fc7f3 +size 871790472 diff --git a/2AA-1-large/test/WF-traj-state0.pdb b/2AA-1-large/test/WF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e6b80facab3ce0df2efc19eea6e923ef3381173 --- /dev/null +++ b/2AA-1-large/test/WF-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.309 0.842 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.622 1.438 -0.973 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 OXT PHE A 2 9.472 5.223 0.078 1.00 0.00 O +TER 48 PHE A 2 +END diff --git a/2AA-1-large/test/WI-traj-arrays.npz b/2AA-1-large/test/WI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ca54076c674808c35e7076ea0a3a9111c1347463 --- /dev/null +++ b/2AA-1-large/test/WI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:03abc1d9da1610a995c6efa6b6173130f4bfdb70ae9e4d90afa13b0d9406ec58 +size 853376733 diff --git a/2AA-1-large/test/WI-traj-state0.pdb b/2AA-1-large/test/WI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..959f61ec47d0bb7db8bb4bfdfb14632ce7466f66 --- /dev/null +++ b/2AA-1-large/test/WI-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.626 1.433 -0.975 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.504 1.301 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 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 OXT ILE A 2 9.443 5.321 0.081 1.00 0.00 O +TER 47 ILE A 2 +END diff --git a/2AA-1-large/test/YA-traj-arrays.npz b/2AA-1-large/test/YA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..97329877924d5b5aac8cab76179091104d6585ca --- /dev/null +++ b/2AA-1-large/test/YA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:62f6fb0a992bbdeff7231944775298af48253c349da6630bf08e5aedae588eaa +size 619846283 diff --git a/2AA-1-large/test/YA-traj-state0.pdb b/2AA-1-large/test/YA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..43a69fb96105bc1462e5879799ac55b197d801ff --- /dev/null +++ b/2AA-1-large/test/YA-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-09 +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 2.638 1.438 -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 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 OXT ALA A 2 9.444 5.305 -0.020 1.00 0.00 O +TER 35 ALA A 2 +END diff --git a/2AA-1-large/test/YD-traj-arrays.npz b/2AA-1-large/test/YD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..afac25cbe483dd34fd618ccbff44f7b3c5756d55 --- /dev/null +++ b/2AA-1-large/test/YD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:649bf3f34702fc9623642e7172d19b890208361f9c58679d21695ff5d4d33ee5 +size 669447654 diff --git a/2AA-1-large/test/YD-traj-state0.pdb b/2AA-1-large/test/YD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5474e18d9c233d541848546b9b20d601249d24de --- /dev/null +++ b/2AA-1-large/test/YD-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.307 0.835 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.642 1.437 -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 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 OXT ASP A 2 9.440 5.327 0.069 1.00 0.00 O +TER 37 ASP A 2 +END diff --git a/2AA-1-large/test/YI-traj-arrays.npz b/2AA-1-large/test/YI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..30173450f23fface67d1879d2333d5e290404409 --- /dev/null +++ b/2AA-1-large/test/YI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1bd0429093a228d81f82b0e2bf24ed4dca83654825394d82271c5937c42d65f3 +size 798148910 diff --git a/2AA-1-large/test/YI-traj-state0.pdb b/2AA-1-large/test/YI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2197ff3aff5d40e2ab0c4b75a643a186a3d08162 --- /dev/null +++ b/2AA-1-large/test/YI-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.497 1.305 0.839 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.633 1.440 -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 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 OXT ILE A 2 9.443 5.324 0.037 1.00 0.00 O +TER 44 ILE A 2 +END diff --git a/2AA-1-large/test/YL-traj-arrays.npz b/2AA-1-large/test/YL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..37190db14c0c5e4e901f5d39b16b8d6757babf2b --- /dev/null +++ b/2AA-1-large/test/YL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cbc77992a7adbc0449a8419f8575d6b2871294af91b509fd814190f8a17c91a4 +size 798053207 diff --git a/2AA-1-large/test/YL-traj-state0.pdb b/2AA-1-large/test/YL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3cb2cc94f6b5641a6bdb85153876dfdfa24f4b11 --- /dev/null +++ b/2AA-1-large/test/YL-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.315 0.843 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.635 1.432 -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 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 OXT LEU A 2 9.442 5.333 0.021 1.00 0.00 O +TER 44 LEU A 2 +END diff --git a/2AA-1-large/train/AA-traj-arrays.npz b/2AA-1-large/train/AA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..172db804bf797d26a4f287768655853ad420ae31 --- /dev/null +++ b/2AA-1-large/train/AA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:854e226e95f9ff7abee423359490dce16bffba11f9d5b09ee361c8cb0f470b79 +size 422664413 diff --git a/2AA-1-large/train/AA-traj-state0.pdb b/2AA-1-large/train/AA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..12d4948057ef9baa97d9692b91775316f82a33df --- /dev/null +++ b/2AA-1-large/train/AA-traj-state0.pdb @@ -0,0 +1,26 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.643 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 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 OXT ALA A 2 9.442 5.307 0.024 1.00 0.00 O +TER 24 ALA A 2 +END diff --git a/2AA-1-large/train/AE-traj-arrays.npz b/2AA-1-large/train/AE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1a24bdcb70158bf1419c49ebf54c9f82d6c1b854 --- /dev/null +++ b/2AA-1-large/train/AE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:613428c5d4e85c16ba90f43c6fecf25ba2cc6cca417a7aef5f275a6881e3f4d3 +size 523663616 diff --git a/2AA-1-large/train/AE-traj-state0.pdb b/2AA-1-large/train/AE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..64b0de457dda800dbf625c0a772e3aae6edd8a54 --- /dev/null +++ b/2AA-1-large/train/AE-traj-state0.pdb @@ -0,0 +1,31 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.495 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 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 OXT GLU A 2 9.439 5.325 0.078 1.00 0.00 O +TER 29 GLU A 2 +END diff --git a/2AA-1-large/train/AF-traj-arrays.npz b/2AA-1-large/train/AF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a31a033cc10e3cb490e742c16ba61b344f5e1b49 --- /dev/null +++ b/2AA-1-large/train/AF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0599ac4c41662a443ec8863120fde627b8e20cf5ab688e10b5b39f67a772c776 +size 603156897 diff --git a/2AA-1-large/train/AF-traj-state0.pdb b/2AA-1-large/train/AF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..16ee49cfa2163af5c8a45b05d685130515f7b1e5 --- /dev/null +++ b/2AA-1-large/train/AF-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 0.839 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.647 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 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 OXT PHE A 2 9.436 5.328 0.092 1.00 0.00 O +TER 34 PHE A 2 +END diff --git a/2AA-1-large/train/AG-traj-arrays.npz b/2AA-1-large/train/AG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bde42b082e7ecb25aeb7318c29e8da176d70bd7c --- /dev/null +++ b/2AA-1-large/train/AG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a12d77d9e89a0695b6e6542dfb798ffec479446e77e33649d3be901eb47dc69c +size 376080511 diff --git a/2AA-1-large/train/AG-traj-state0.pdb b/2AA-1-large/train/AG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b202721475296b36599209d2d3f4e73ed4f6793a --- /dev/null +++ b/2AA-1-large/train/AG-traj-state0.pdb @@ -0,0 +1,23 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.452 -0.992 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 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 OXT GLY A 2 9.425 5.310 -0.001 1.00 0.00 O +TER 21 GLY A 2 +END diff --git a/2AA-1-large/train/AI-traj-arrays.npz b/2AA-1-large/train/AI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e0085d45fa35f8d74e56f840cff504edc188a33b --- /dev/null +++ b/2AA-1-large/train/AI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6ebed328bab68eefb60654ceae6def0fea88c462b6699c74b776e1c660902fec +size 585111567 diff --git a/2AA-1-large/train/AI-traj-state0.pdb b/2AA-1-large/train/AI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8c749d20986fc6e4310a87af6e62ca57ebf43cc8 --- /dev/null +++ b/2AA-1-large/train/AI-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.311 0.840 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.637 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 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 OXT ILE A 2 9.440 5.327 0.081 1.00 0.00 O +TER 33 ILE A 2 +END diff --git a/2AA-1-large/train/AK-traj-arrays.npz b/2AA-1-large/train/AK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..44713dcef6b3aec72a79d0ea097b2501744acb67 --- /dev/null +++ b/2AA-1-large/train/AK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:107e8d12648cff96fbe6cd40b00c45b0d43042c89d1c33e29e985e0f90021b17 +size 652256362 diff --git a/2AA-1-large/train/AK-traj-state0.pdb b/2AA-1-large/train/AK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..03c9b3efa66d379c3b61155589e4227523260df1 --- /dev/null +++ b/2AA-1-large/train/AK-traj-state0.pdb @@ -0,0 +1,38 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.304 0.845 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.633 1.444 -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 OXT LYS A 2 9.439 5.324 0.074 1.00 0.00 O +TER 36 LYS A 2 +END diff --git a/2AA-1-large/train/AL-traj-arrays.npz b/2AA-1-large/train/AL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d6a1143e79e5156665124fe2e6fad16a99b8b270 --- /dev/null +++ b/2AA-1-large/train/AL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:50493376f2b552369454b991b08041d576b555fad34795fb03755f94c21b2ae3 +size 596815690 diff --git a/2AA-1-large/train/AL-traj-state0.pdb b/2AA-1-large/train/AL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..90289171e1c13ca23da54e82294eb11c10af3052 --- /dev/null +++ b/2AA-1-large/train/AL-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.442 -0.985 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.496 1.313 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 OXT LEU A 2 9.439 5.335 0.067 1.00 0.00 O +TER 33 LEU A 2 +END diff --git a/2AA-1-large/train/AQ-traj-arrays.npz b/2AA-1-large/train/AQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e85c8081da8c3a9814ff2238c40df5e4f8631ba5 --- /dev/null +++ b/2AA-1-large/train/AQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0ee87be106eb6f9319224d7568d1878d95b183f93ad6b9e52312175d2bdd39d1 +size 560435662 diff --git a/2AA-1-large/train/AQ-traj-state0.pdb b/2AA-1-large/train/AQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8b0bde0e609e2ec98288ac818c4139d76c876a6c --- /dev/null +++ b/2AA-1-large/train/AQ-traj-state0.pdb @@ -0,0 +1,33 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.642 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 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 OXT GLN A 2 9.439 5.325 0.077 1.00 0.00 O +TER 31 GLN A 2 +END diff --git a/2AA-1-large/train/AS-traj-arrays.npz b/2AA-1-large/train/AS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a8312602401ca97c807dea82b8926c517c51105f --- /dev/null +++ b/2AA-1-large/train/AS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1afbeafa56d2688c2583b575c1e17367573f986ed544862c42aa6af614ca7905 +size 449827522 diff --git a/2AA-1-large/train/AS-traj-state0.pdb b/2AA-1-large/train/AS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e80f2fe5f57830fd5ea527010dfd0fa97caf7552 --- /dev/null +++ b/2AA-1-large/train/AS-traj-state0.pdb @@ -0,0 +1,27 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.310 0.840 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.640 1.447 -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 OXT SER A 2 9.441 5.321 0.059 1.00 0.00 O +TER 25 SER A 2 +END diff --git a/2AA-1-large/train/AW-traj-arrays.npz b/2AA-1-large/train/AW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8d9c6c4116e1a59966031fdfb79a990530fd39ac --- /dev/null +++ b/2AA-1-large/train/AW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:26a6d349421c42ab9eb213a67e7f0c3944595a2bc92fbc4972707f9e6ed5997c +size 688551793 diff --git a/2AA-1-large/train/AW-traj-state0.pdb b/2AA-1-large/train/AW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a7c31fb744fb5d784124bfda63722b7c09bbd5ad --- /dev/null +++ b/2AA-1-large/train/AW-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.314 0.832 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.650 1.448 -0.993 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 OXT TRP A 2 9.435 5.327 0.044 1.00 0.00 O +TER 38 TRP A 2 +END diff --git a/2AA-1-large/train/AY-traj-arrays.npz b/2AA-1-large/train/AY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ad695489de9e4d563a4fd43af5cbe66843e3ea04 --- /dev/null +++ b/2AA-1-large/train/AY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:33ede4638a80fe13ac831873f9145c3d44e1033980325555085ff5b1908f82a5 +size 633711229 diff --git a/2AA-1-large/train/AY-traj-state0.pdb b/2AA-1-large/train/AY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bd5e4d32dc14e777b4ecc4f4fd4586de6468177c --- /dev/null +++ b/2AA-1-large/train/AY-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.492 1.312 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 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 OXT TYR A 2 9.435 5.332 0.086 1.00 0.00 O +TER 35 TYR A 2 +END diff --git a/2AA-1-large/train/CA-traj-arrays.npz b/2AA-1-large/train/CA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..17fe0c2ff1a9e9ab741b0cc1e4593979e07e1c32 --- /dev/null +++ b/2AA-1-large/train/CA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:63530725da9e1a494d98117af3ef35bce7f48855d7a85f34fc1b9e72378bc928 +size 449413960 diff --git a/2AA-1-large/train/CA-traj-state0.pdb b/2AA-1-large/train/CA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..60049c46b650d8d2ff382bd38d09ad6e4d01adee --- /dev/null +++ b/2AA-1-large/train/CA-traj-state0.pdb @@ -0,0 +1,27 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.314 0.838 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.645 1.448 -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 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 OXT ALA A 2 9.443 5.308 0.017 1.00 0.00 O +TER 25 ALA A 2 +END diff --git a/2AA-1-large/train/CD-traj-arrays.npz b/2AA-1-large/train/CD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6e64b4787e8488481c25cc52eaacddc50af55521 --- /dev/null +++ b/2AA-1-large/train/CD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c07aeb63147424c20fff00cbf5ea977b6052e6ece80c590c83eda71812f2b45c +size 486463100 diff --git a/2AA-1-large/train/CD-traj-state0.pdb b/2AA-1-large/train/CD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6e156741ca1a268d03de7bbfc5a8da1c5c922f34 --- /dev/null +++ b/2AA-1-large/train/CD-traj-state0.pdb @@ -0,0 +1,29 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 -0.986 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.496 1.313 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 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 OXT ASP A 2 9.436 5.331 0.108 1.00 0.00 O +TER 27 ASP A 2 +END diff --git a/2AA-1-large/train/CI-traj-arrays.npz b/2AA-1-large/train/CI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1528dae5b64e16c3c49d48f0f0243333ff4fcc41 --- /dev/null +++ b/2AA-1-large/train/CI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:465b8933c1f6398398927c701089ab60fa03cb5aa9901cdaf348fd825fc724b3 +size 602796384 diff --git a/2AA-1-large/train/CI-traj-state0.pdb b/2AA-1-large/train/CI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..03c21aaeb1c747626067c363224181f4f8df87d6 --- /dev/null +++ b/2AA-1-large/train/CI-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.450 -0.980 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.502 1.312 0.845 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 OXT ILE A 2 9.440 5.328 0.074 1.00 0.00 O +TER 34 ILE A 2 +END diff --git a/2AA-1-large/train/CL-traj-arrays.npz b/2AA-1-large/train/CL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7d6c3e973684a343642378b8470e60d98aed9121 --- /dev/null +++ b/2AA-1-large/train/CL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3e428140f6ffe0535496a1c9216c48746b800e18030885ecc6eec9e0f6c323ff +size 614955919 diff --git a/2AA-1-large/train/CL-traj-state0.pdb b/2AA-1-large/train/CL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..88cb11ae80c45bc7e8508c6ace022b2f622d225f --- /dev/null +++ b/2AA-1-large/train/CL-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.449 -0.986 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.495 1.310 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 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 OXT LEU A 2 9.439 5.337 0.060 1.00 0.00 O +TER 34 LEU A 2 +END diff --git a/2AA-1-large/train/CP-traj-arrays.npz b/2AA-1-large/train/CP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e0f6faf2e4c000fe5a08f98c366a8f71f9cf264e --- /dev/null +++ b/2AA-1-large/train/CP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:23e373378751ddba348b53a482fa9517046d4b3521669461b40de5533c606f2c +size 522536667 diff --git a/2AA-1-large/train/CP-traj-state0.pdb b/2AA-1-large/train/CP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7a383a534fc267a1a322eef89f8066f8b205ee4a --- /dev/null +++ b/2AA-1-large/train/CP-traj-state0.pdb @@ -0,0 +1,31 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.310 0.837 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.646 1.442 -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 OXT PRO A 2 9.443 3.186 1.322 1.00 0.00 O +TER 29 PRO A 2 +END diff --git a/2AA-1-large/train/CQ-traj-arrays.npz b/2AA-1-large/train/CQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a8a7686bf716f62f076febad9084ed1471c28a49 --- /dev/null +++ b/2AA-1-large/train/CQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa87b244708b38bdda3ab92d36821217cd118e90238db4d5a6e55ff592000904 +size 578634334 diff --git a/2AA-1-large/train/CQ-traj-state0.pdb b/2AA-1-large/train/CQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..51320456fc7d95d1f6e371b54b851f34e4413f4c --- /dev/null +++ b/2AA-1-large/train/CQ-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.496 1.315 0.841 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.639 1.451 -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 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 OXT GLN A 2 9.440 5.326 0.069 1.00 0.00 O +TER 32 GLN A 2 +END diff --git a/2AA-1-large/train/CT-traj-arrays.npz b/2AA-1-large/train/CT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a76b29db3bc1cacdc980bc6d71fcf0d7d5b3a748 --- /dev/null +++ b/2AA-1-large/train/CT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:203e9be23a3e8f46dddda1876b33dbb0c037aaafd9f5198c33a41d482627808c +size 523145294 diff --git a/2AA-1-large/train/CT-traj-state0.pdb b/2AA-1-large/train/CT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..12fd5fa34a3c5f42e7b4ff83ee9585ffbb072d6a --- /dev/null +++ b/2AA-1-large/train/CT-traj-state0.pdb @@ -0,0 +1,31 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.312 0.846 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.629 1.449 -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 OXT THR A 2 9.443 5.319 0.037 1.00 0.00 O +TER 29 THR A 2 +END diff --git a/2AA-1-large/train/CY-traj-arrays.npz b/2AA-1-large/train/CY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c0c47cc966b434e61d4519efccadca65192774aa --- /dev/null +++ b/2AA-1-large/train/CY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fd131550af2f7a0267ae829cfc4977d0e2535ea5f7f95282c2fbda5534556a5f +size 651975875 diff --git a/2AA-1-large/train/CY-traj-state0.pdb b/2AA-1-large/train/CY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..41c8996ce413536b8796b3930430df2856f5213f --- /dev/null +++ b/2AA-1-large/train/CY-traj-state0.pdb @@ -0,0 +1,38 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.644 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 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 OXT TYR A 2 9.436 5.334 0.078 1.00 0.00 O +TER 36 TYR A 2 +END diff --git a/2AA-1-large/train/DA-traj-arrays.npz b/2AA-1-large/train/DA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4c08e2041f3875987d86b487698565d73b91bc6a --- /dev/null +++ b/2AA-1-large/train/DA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c7b8e1dad9f5af47f715c740a14b5c48d34c010476026e7c35753fc5c40538ff +size 458272725 diff --git a/2AA-1-large/train/DA-traj-state0.pdb b/2AA-1-large/train/DA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..940e1ebe5d67340bb24cc09aaaabacaffb633291 --- /dev/null +++ b/2AA-1-large/train/DA-traj-state0.pdb @@ -0,0 +1,28 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-10 +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 1.442 -0.989 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.493 1.316 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 OXT ALA A 2 9.443 5.311 0.006 1.00 0.00 O +TER 26 ALA A 2 +END diff --git a/2AA-1-large/train/DC-traj-arrays.npz b/2AA-1-large/train/DC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8636ba8cd985ada327ff3a5c7a7042edf016e78d --- /dev/null +++ b/2AA-1-large/train/DC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:33b2e03e659a4741b257d4f16165b43645d1dfa0296cfd7ae499d9c2108c45ee +size 486349557 diff --git a/2AA-1-large/train/DC-traj-state0.pdb b/2AA-1-large/train/DC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aa68bdb26354cf053eae01ed4dbe202ae934605c --- /dev/null +++ b/2AA-1-large/train/DC-traj-state0.pdb @@ -0,0 +1,29 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.645 1.445 -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 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 OXT CYS A 2 9.442 5.321 0.037 1.00 0.00 O +TER 27 CYS A 2 +END diff --git a/2AA-1-large/train/DE-traj-arrays.npz b/2AA-1-large/train/DE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..26dbf295209a821427ce28ad6ad82e3293130987 --- /dev/null +++ b/2AA-1-large/train/DE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bfcb729ab51cfcdfe3d2653f7655e6d8b3f53245bcd8ddebf0eec3344a109eed +size 560044343 diff --git a/2AA-1-large/train/DE-traj-state0.pdb b/2AA-1-large/train/DE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..171ff1516e3ebf72f6ad704a474d68309b32239c --- /dev/null +++ b/2AA-1-large/train/DE-traj-state0.pdb @@ -0,0 +1,33 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.453 -0.986 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.493 1.309 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 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 OXT GLU A 2 9.440 5.329 0.059 1.00 0.00 O +TER 31 GLU A 2 +END diff --git a/2AA-1-large/train/DF-traj-arrays.npz b/2AA-1-large/train/DF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..045dee3b6cc71c8b71e70e23eb2cd1f8249f6a49 --- /dev/null +++ b/2AA-1-large/train/DF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:46054bad09d2915601a9005d95266b8ebebee78ccf30f1b8b10edd770dae371e +size 651904537 diff --git a/2AA-1-large/train/DF-traj-state0.pdb b/2AA-1-large/train/DF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..002a700d9b43044909c3af35685513c33fbe7268 --- /dev/null +++ b/2AA-1-large/train/DF-traj-state0.pdb @@ -0,0 +1,38 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.514 1.312 0.857 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.621 1.448 -0.971 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 OXT PHE A 2 9.437 5.333 0.072 1.00 0.00 O +TER 36 PHE A 2 +END diff --git a/2AA-1-large/train/DG-traj-arrays.npz b/2AA-1-large/train/DG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..31943049c6d66c7b27b1c2ef83fcde0cf0b2e878 --- /dev/null +++ b/2AA-1-large/train/DG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:40fd64b4fbd67eb1a872dbff75db09c7375e6d868736296f7415d3ffe3ab8868 +size 412421267 diff --git a/2AA-1-large/train/DG-traj-state0.pdb b/2AA-1-large/train/DG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d1d0ee15371fc9c1cc3877c50378248eabde518a --- /dev/null +++ b/2AA-1-large/train/DG-traj-state0.pdb @@ -0,0 +1,25 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.447 -0.991 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.494 1.308 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 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 OXT GLY A 2 9.425 5.314 -0.019 1.00 0.00 O +TER 23 GLY A 2 +END diff --git a/2AA-1-large/train/DI-traj-arrays.npz b/2AA-1-large/train/DI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..52a26babeba1f1aa6616ec6b055a937e6f01a36f --- /dev/null +++ b/2AA-1-large/train/DI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5b58bb12c27774ebac8e3db5970bbc83505008c2a25b90f45bc98958a162c74b +size 633242029 diff --git a/2AA-1-large/train/DI-traj-state0.pdb b/2AA-1-large/train/DI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..462136e7f1e4398f362965d7a86cc4e92f99049d --- /dev/null +++ b/2AA-1-large/train/DI-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 -0.986 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.492 1.313 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 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 OXT ILE A 2 9.441 5.330 0.063 1.00 0.00 O +TER 35 ILE A 2 +END diff --git a/2AA-1-large/train/DM-traj-arrays.npz b/2AA-1-large/train/DM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d2db2cdba4ef0ea647af4734e7169f3888233315 --- /dev/null +++ b/2AA-1-large/train/DM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d6615347f73a2a3e4484f990a99a95014e3327f7b119f02fb4f6292d828283eb +size 596879160 diff --git a/2AA-1-large/train/DM-traj-state0.pdb b/2AA-1-large/train/DM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d929446a61d9cc371aae3264da9b9cb915e885d2 --- /dev/null +++ b/2AA-1-large/train/DM-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.840 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 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 OXT MET A 2 9.441 5.326 0.051 1.00 0.00 O +TER 33 MET A 2 +END diff --git a/2AA-1-large/train/DN-traj-arrays.npz b/2AA-1-large/train/DN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8447d2a7b0a79bc21e03fd3de09374b0b6ecbb91 --- /dev/null +++ b/2AA-1-large/train/DN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bb1764fffb2d6c903d5a6aa77094a8ab921b9050948a0bef6470169933b55eeb +size 541494932 diff --git a/2AA-1-large/train/DN-traj-state0.pdb b/2AA-1-large/train/DN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c904ca3ace36f89eece4cc54d8fa2690c644b3d --- /dev/null +++ b/2AA-1-large/train/DN-traj-state0.pdb @@ -0,0 +1,32 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 -1.482 6.672 -1.319 1.00 0.00 H +ATOM 3 H3 ASP A 1 6.573 -4.412 2.247 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 OXT ASN A 2 9.439 5.336 0.062 1.00 0.00 O +TER 30 ASN A 2 +END diff --git a/2AA-1-large/train/DP-traj-arrays.npz b/2AA-1-large/train/DP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..92d7e90e6455b381aad7105a27083d938aa2bddf --- /dev/null +++ b/2AA-1-large/train/DP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:974614a46a07894f6abd4ca96b638e437c1396fc36e3d9ca3e3ffe316c19c3fe +size 540377127 diff --git a/2AA-1-large/train/DP-traj-state0.pdb b/2AA-1-large/train/DP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c70573f345bcc83d9ac48169acdf66d1dc82b18a --- /dev/null +++ b/2AA-1-large/train/DP-traj-state0.pdb @@ -0,0 +1,32 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.306 0.835 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.644 1.439 -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 OXT PRO A 2 9.444 3.180 1.320 1.00 0.00 O +TER 30 PRO A 2 +END diff --git a/2AA-1-large/train/DS-traj-arrays.npz b/2AA-1-large/train/DS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..05f110ca212f401f48946d4eca5437762476e385 --- /dev/null +++ b/2AA-1-large/train/DS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:41ced45df828642dae6999ca58def407546736934706b70b57b0af11f897d21a +size 486080679 diff --git a/2AA-1-large/train/DS-traj-state0.pdb b/2AA-1-large/train/DS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7c2751953b7dbdf826b0f452d1fe27f965c6c523 --- /dev/null +++ b/2AA-1-large/train/DS-traj-state0.pdb @@ -0,0 +1,29 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.643 1.447 -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 OXT SER A 2 9.442 5.324 0.041 1.00 0.00 O +TER 27 SER A 2 +END diff --git a/2AA-1-large/train/DV-traj-arrays.npz b/2AA-1-large/train/DV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5dc43cb6f59d4e94bfed082cbcef98a4f7957496 --- /dev/null +++ b/2AA-1-large/train/DV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1e664eb47c3f0523365977008edad00ad16b1ddea560c20d15ad228ac4844701 +size 578018591 diff --git a/2AA-1-large/train/DV-traj-state0.pdb b/2AA-1-large/train/DV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aaea5b64fb750865634d6eb082ac9342d01dcadc --- /dev/null +++ b/2AA-1-large/train/DV-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.442 -0.982 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.499 1.310 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 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 OXT VAL A 2 9.441 5.328 0.055 1.00 0.00 O +TER 32 VAL A 2 +END diff --git a/2AA-1-large/train/DY-traj-arrays.npz b/2AA-1-large/train/DY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..95cb7b5ea5984c16a4d352c44880179ebe88173b --- /dev/null +++ b/2AA-1-large/train/DY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:25b41d6b326f3a7c3c3d8819260693e1524d307e3e38594f219cf8df18026f4a +size 670146075 diff --git a/2AA-1-large/train/DY-traj-state0.pdb b/2AA-1-large/train/DY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aab202a176544671b0262160f21a495171fc5dc9 --- /dev/null +++ b/2AA-1-large/train/DY-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-10 +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 2.643 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 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 OXT TYR A 2 9.436 5.337 0.066 1.00 0.00 O +TER 37 TYR A 2 +END diff --git a/2AA-1-large/train/EA-traj-arrays.npz b/2AA-1-large/train/EA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a1b156e99b2606aa4527e6143921a9f5c9c6f60b --- /dev/null +++ b/2AA-1-large/train/EA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:37aa11b8d08cbb3df507b214f5c1181d7a9fd8579168832c8e6c1bcc2fce3469 +size 522138235 diff --git a/2AA-1-large/train/EA-traj-state0.pdb b/2AA-1-large/train/EA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..17bee5a98f47fbe351a39d3fc5ddb79ae9517ace --- /dev/null +++ b/2AA-1-large/train/EA-traj-state0.pdb @@ -0,0 +1,31 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.648 1.444 -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 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 OXT ALA A 2 9.443 5.309 0.010 1.00 0.00 O +TER 29 ALA A 2 +END diff --git a/2AA-1-large/train/EC-traj-arrays.npz b/2AA-1-large/train/EC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0350781e32359d4d58157c180d1fe1e32e26bc07 --- /dev/null +++ b/2AA-1-large/train/EC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5213cf8c133e434549c2e96a5dab843daf94766ccf98c00ecb5a2c4fb6836ae4 +size 541083873 diff --git a/2AA-1-large/train/EC-traj-state0.pdb b/2AA-1-large/train/EC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf6ed7204fe1ec7f058071697a2e750ff91e5ec9 --- /dev/null +++ b/2AA-1-large/train/EC-traj-state0.pdb @@ -0,0 +1,32 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.492 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 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 OXT CYS A 2 9.441 5.319 0.041 1.00 0.00 O +TER 30 CYS A 2 +END diff --git a/2AA-1-large/train/ED-traj-arrays.npz b/2AA-1-large/train/ED-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1e2c1a85e3addfb1040f5890006f3b5d9c01a147 --- /dev/null +++ b/2AA-1-large/train/ED-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8a33010ee5007f35373fe45c9a09919d919f8f95e3e4518657cf5147a72fdaa0 +size 559422863 diff --git a/2AA-1-large/train/ED-traj-state0.pdb b/2AA-1-large/train/ED-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..503651960e08bcb5add16136dff00d17ff7675bb --- /dev/null +++ b/2AA-1-large/train/ED-traj-state0.pdb @@ -0,0 +1,33 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.302 0.832 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 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 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 OXT ASP A 2 9.437 5.331 0.100 1.00 0.00 O +TER 31 ASP A 2 +END diff --git a/2AA-1-large/train/EE-traj-arrays.npz b/2AA-1-large/train/EE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f909e4b53c9ed9f4b5605de08367c6daf8c2989e --- /dev/null +++ b/2AA-1-large/train/EE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0373f795546d8625d2377da1551940ccbf4188b37de9b6d00078bb92bfd5e9a0 +size 614912358 diff --git a/2AA-1-large/train/EE-traj-state0.pdb b/2AA-1-large/train/EE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c536b39e2a2f36a315f2a75f4b9f0ddae46e403 --- /dev/null +++ b/2AA-1-large/train/EE-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.502 1.304 0.844 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.635 1.444 -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 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 OXT GLU A 2 9.440 5.327 0.063 1.00 0.00 O +TER 34 GLU A 2 +END diff --git a/2AA-1-large/train/EF-traj-arrays.npz b/2AA-1-large/train/EF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..721578b292c38cd34272fd4ee56a97c966f62dc8 --- /dev/null +++ b/2AA-1-large/train/EF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4cc0dae7303176a84a5173cc92c02731eb6eceb8e892bbb51dc27d3865d9bf3c +size 706666593 diff --git a/2AA-1-large/train/EF-traj-state0.pdb b/2AA-1-large/train/EF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..286d9522308ffed779fad9fdb1427ff406729d8e --- /dev/null +++ b/2AA-1-large/train/EF-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.643 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 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 OXT PHE A 2 9.437 5.331 0.076 1.00 0.00 O +TER 39 PHE A 2 +END diff --git a/2AA-1-large/train/EG-traj-arrays.npz b/2AA-1-large/train/EG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..39433d0c2bef98878cd1a44480e550f8d918d0d5 --- /dev/null +++ b/2AA-1-large/train/EG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:db705a9883beac1d4038e3bb673416d925c08236c419699cc6bbf9b8aa36860c +size 467016589 diff --git a/2AA-1-large/train/EG-traj-state0.pdb b/2AA-1-large/train/EG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e6fc96125484d8daeb2fe0a289a64fd3b251d35a --- /dev/null +++ b/2AA-1-large/train/EG-traj-state0.pdb @@ -0,0 +1,28 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.442 -0.993 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 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 OXT GLY A 2 9.425 5.312 -0.016 1.00 0.00 O +TER 26 GLY A 2 +END diff --git a/2AA-1-large/train/EI-traj-arrays.npz b/2AA-1-large/train/EI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..96bf328b0516ea50b5956d218f83828c30f26466 --- /dev/null +++ b/2AA-1-large/train/EI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b9693013e21649f05dd459e3af40cf078f70746c3d180f800b3db1e6701b5ebc +size 687960061 diff --git a/2AA-1-large/train/EI-traj-state0.pdb b/2AA-1-large/train/EI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..16d66c8dc68c03d00b36c8f99db8df26a09708c2 --- /dev/null +++ b/2AA-1-large/train/EI-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.636 1.447 -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 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 OXT ILE A 2 9.441 5.328 0.067 1.00 0.00 O +TER 38 ILE A 2 +END diff --git a/2AA-1-large/train/EM-traj-arrays.npz b/2AA-1-large/train/EM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..62c8fb35751bedadad36ceb00d5dcb7f277b00a5 --- /dev/null +++ b/2AA-1-large/train/EM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dc33b36dabdef956d346b0efb0dcba8ad6c5bf45deeee7f90431ba53bef6fc9d +size 651683497 diff --git a/2AA-1-large/train/EM-traj-state0.pdb b/2AA-1-large/train/EM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b47fb1c1b6fc1a11a9f493650f4f0233a2214147 --- /dev/null +++ b/2AA-1-large/train/EM-traj-state0.pdb @@ -0,0 +1,38 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.442 -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 OXT MET A 2 9.441 5.324 0.055 1.00 0.00 O +TER 36 MET A 2 +END diff --git a/2AA-1-large/train/EN-traj-arrays.npz b/2AA-1-large/train/EN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2ee25b49e281ec7ea331f6ce822148aa014e085c --- /dev/null +++ b/2AA-1-large/train/EN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0966b09df0b1bcf407df752a79dadbff404101754df2d12c002d3634da5518fe +size 596191559 diff --git a/2AA-1-large/train/EN-traj-state0.pdb b/2AA-1-large/train/EN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f4abb8bab19bf6fa885f63d4b5731b311aac2547 --- /dev/null +++ b/2AA-1-large/train/EN-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.834 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 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 OXT ASN A 2 9.438 5.334 0.066 1.00 0.00 O +TER 33 ASN A 2 +END diff --git a/2AA-1-large/train/EP-traj-arrays.npz b/2AA-1-large/train/EP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3fdf48d0a67acbe64b4bdc46cf464cc35a50f76c --- /dev/null +++ b/2AA-1-large/train/EP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:29129bb03442c967ca849047a5904f0ba1549ca68a33ce70ca9bd2db0f33fed0 +size 595460663 diff --git a/2AA-1-large/train/EP-traj-state0.pdb b/2AA-1-large/train/EP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3a81b93bc2e9551b75aba20451b34cfdf7e682e7 --- /dev/null +++ b/2AA-1-large/train/EP-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.438 -0.988 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.491 1.296 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 OXT PRO A 2 9.444 3.181 1.320 1.00 0.00 O +TER 33 PRO A 2 +END diff --git a/2AA-1-large/train/EQ-traj-arrays.npz b/2AA-1-large/train/EQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8b271814e377d8361ce652ec3593154204775cc6 --- /dev/null +++ b/2AA-1-large/train/EQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4328aea55d3cb00c375c73bf6d870e5f2fa53b29152c1805039062283b418968 +size 651568375 diff --git a/2AA-1-large/train/EQ-traj-state0.pdb b/2AA-1-large/train/EQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cfbe8242352a04b73b3c92510a9f0b09c4d704bf --- /dev/null +++ b/2AA-1-large/train/EQ-traj-state0.pdb @@ -0,0 +1,38 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.486 1.304 0.828 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.651 1.443 -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 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 OXT GLN A 2 9.440 5.327 0.062 1.00 0.00 O +TER 36 GLN A 2 +END diff --git a/2AA-1-large/train/ER-traj-arrays.npz b/2AA-1-large/train/ER-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7dd1c00e89d847f877f9814d89a317d63667a6ef --- /dev/null +++ b/2AA-1-large/train/ER-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:044173b86f2dfe444a54687cc8996969c37132211e6912d91a32c2f74c44c9cf +size 764880017 diff --git a/2AA-1-large/train/ER-traj-state0.pdb b/2AA-1-large/train/ER-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..04a2c23d5a19f7f8b68a22050f4c91e7493d736c --- /dev/null +++ b/2AA-1-large/train/ER-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.443 -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 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 OXT ARG A 2 9.440 5.326 0.060 1.00 0.00 O +TER 43 ARG A 2 +END diff --git a/2AA-1-large/train/FC-traj-arrays.npz b/2AA-1-large/train/FC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f4a7e9cd6c63af3cef7f1ea1b6f59f2bfda477c4 --- /dev/null +++ b/2AA-1-large/train/FC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b907de24414881b64b768c986195a7225e7df9c6675ee2160973ede7ccda02b1 +size 632931495 diff --git a/2AA-1-large/train/FC-traj-state0.pdb b/2AA-1-large/train/FC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3387bbe09a25b2cf5a465945771de4dff6dfe0f3 --- /dev/null +++ b/2AA-1-large/train/FC-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.305 0.836 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.643 1.442 -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 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 OXT CYS A 2 9.443 5.317 0.016 1.00 0.00 O +TER 35 CYS A 2 +END diff --git a/2AA-1-large/train/FD-traj-arrays.npz b/2AA-1-large/train/FD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..987bce90b73475821477011acd5ef24c540b1598 --- /dev/null +++ b/2AA-1-large/train/FD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:31087e50aa6393e7bf80073f4f98bf269efbc4682f82c7079d7d732ded8679f8 +size 651190494 diff --git a/2AA-1-large/train/FD-traj-state0.pdb b/2AA-1-large/train/FD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..467d03747c7281457da3298f03fbd3ced602d769 --- /dev/null +++ b/2AA-1-large/train/FD-traj-state0.pdb @@ -0,0 +1,38 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.834 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.642 1.440 -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 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 OXT ASP A 2 9.439 5.330 0.075 1.00 0.00 O +TER 36 ASP A 2 +END diff --git a/2AA-1-large/train/FE-traj-arrays.npz b/2AA-1-large/train/FE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1cc2f76d09e614ee48fe6f8d4529d23d50c65c6d --- /dev/null +++ b/2AA-1-large/train/FE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3bbff18193e44c86679b0a9563f5bc4dc179835dea73fb23c10a9c753e0130b8 +size 706634948 diff --git a/2AA-1-large/train/FE-traj-state0.pdb b/2AA-1-large/train/FE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f031b993c5f35de9a28ac99b06f7e582cfc2249b --- /dev/null +++ b/2AA-1-large/train/FE-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.309 0.837 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 OXT GLU A 2 9.442 5.325 0.038 1.00 0.00 O +TER 39 GLU A 2 +END diff --git a/2AA-1-large/train/FG-traj-arrays.npz b/2AA-1-large/train/FG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d5486331155bbe64757890d56a42023a578140c6 --- /dev/null +++ b/2AA-1-large/train/FG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5eae79fd341ce4599065300139411ea478c64d247ac4d9aab8fe53a953efe8e9 +size 558921111 diff --git a/2AA-1-large/train/FG-traj-state0.pdb b/2AA-1-large/train/FG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..97e157bf090c526d45dfa2846f8c7dc3092d429c --- /dev/null +++ b/2AA-1-large/train/FG-traj-state0.pdb @@ -0,0 +1,33 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.443 -0.989 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.491 1.304 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 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 OXT GLY A 2 9.425 5.310 -0.041 1.00 0.00 O +TER 31 GLY A 2 +END diff --git a/2AA-1-large/train/FI-traj-arrays.npz b/2AA-1-large/train/FI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..749bc09fb997e0c8588f83da7d79a94a04c6f59c --- /dev/null +++ b/2AA-1-large/train/FI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5800d9052db5d174ee05a794d0a8d01cb6e9f8f61988812221741a3d727b0877 +size 764306963 diff --git a/2AA-1-large/train/FI-traj-state0.pdb b/2AA-1-large/train/FI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..771e18ddc00bfe564fd0e3c85185ee65be3cf962 --- /dev/null +++ b/2AA-1-large/train/FI-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.441 -0.982 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.494 1.309 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 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 OXT ILE A 2 9.443 5.327 0.042 1.00 0.00 O +TER 43 ILE A 2 +END diff --git a/2AA-1-large/train/FK-traj-arrays.npz b/2AA-1-large/train/FK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bafc9ce694dfaccfee7ddbaab9e2937089f294d0 --- /dev/null +++ b/2AA-1-large/train/FK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7ce0c38c41e9e344d213c1c7b764bc36d60d84d0f042954dfab589ed1bfe6a84 +size 835198825 diff --git a/2AA-1-large/train/FK-traj-state0.pdb b/2AA-1-large/train/FK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9565bbbc959262c7f1a1260c072f74dc79dc3676 --- /dev/null +++ b/2AA-1-large/train/FK-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.304 0.837 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 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 OXT LYS A 2 9.442 5.324 0.034 1.00 0.00 O +TER 46 LYS A 2 +END diff --git a/2AA-1-large/train/FL-traj-arrays.npz b/2AA-1-large/train/FL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7dd6958a0e1f6cbf5a311b75a38a7d2ecd81793e --- /dev/null +++ b/2AA-1-large/train/FL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e198d0625969bf95b7352b26056e76cfeabda55d185cccb59e33f68b82d6f4cc +size 779711497 diff --git a/2AA-1-large/train/FL-traj-state0.pdb b/2AA-1-large/train/FL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ec296a488ed4977a850253e5586c2f3dfd125ab7 --- /dev/null +++ b/2AA-1-large/train/FL-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.301 0.841 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.634 1.439 -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 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 OXT LEU A 2 9.441 5.336 0.027 1.00 0.00 O +TER 43 LEU A 2 +END diff --git a/2AA-1-large/train/FM-traj-arrays.npz b/2AA-1-large/train/FM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0fb24984c9605366f365a563701583fd32d103d0 --- /dev/null +++ b/2AA-1-large/train/FM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:78000a78710568ce529c3b65f5cf7a8c7f8f4094175d2f74b3b4fa43659cd40e +size 743498225 diff --git a/2AA-1-large/train/FM-traj-state0.pdb b/2AA-1-large/train/FM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..784ddaa20992e85a37c5510f158e3b0892e065cb --- /dev/null +++ b/2AA-1-large/train/FM-traj-state0.pdb @@ -0,0 +1,43 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.303 0.834 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.642 1.447 -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 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 OXT MET A 2 9.442 5.323 0.030 1.00 0.00 O +TER 41 MET A 2 +END diff --git a/2AA-1-large/train/FN-traj-arrays.npz b/2AA-1-large/train/FN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..26da451fc62620352a5405dc8c393f6dbe87ef08 --- /dev/null +++ b/2AA-1-large/train/FN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5051e3937aa0fe428754ef0093127c000bad7bf9d8c7e531e795d94306c4df26 +size 688067728 diff --git a/2AA-1-large/train/FN-traj-state0.pdb b/2AA-1-large/train/FN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..53e843918918f899c55837edb362dfef46928095 --- /dev/null +++ b/2AA-1-large/train/FN-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.441 -0.987 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.494 1.309 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 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 OXT ASN A 2 9.440 5.333 0.040 1.00 0.00 O +TER 38 ASN A 2 +END diff --git a/2AA-1-large/train/FP-traj-arrays.npz b/2AA-1-large/train/FP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2a8fa04bda676e3feeb376c59fe2adaaab33f774 --- /dev/null +++ b/2AA-1-large/train/FP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8e976df1f5207fdbff53af814a7cf967c978bba8bb4ad21c734d46e9c2abf620 +size 673557642 diff --git a/2AA-1-large/train/FP-traj-state0.pdb b/2AA-1-large/train/FP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d8a6436e5600b668b35154628cee8fe141eeea61 --- /dev/null +++ b/2AA-1-large/train/FP-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.435 -0.988 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.490 1.303 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 OXT PRO A 2 9.444 3.178 1.320 1.00 0.00 O +TER 38 PRO A 2 +END diff --git a/2AA-1-large/train/FQ-traj-arrays.npz b/2AA-1-large/train/FQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..75ab31ece5003662ce774cb9f5d534c981979d50 --- /dev/null +++ b/2AA-1-large/train/FQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:919a322fe9939b762bc5dced9351ac0b96f413fe0c81792b7d4aa224fdf61762 +size 743462013 diff --git a/2AA-1-large/train/FQ-traj-state0.pdb b/2AA-1-large/train/FQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..afe7c905787955187bf10dae2b57926603fd5f4a --- /dev/null +++ b/2AA-1-large/train/FQ-traj-state0.pdb @@ -0,0 +1,43 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.438 -0.986 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 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 OXT GLN A 2 9.442 5.325 0.037 1.00 0.00 O +TER 41 GLN A 2 +END diff --git a/2AA-1-large/train/FR-traj-arrays.npz b/2AA-1-large/train/FR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bc9b498b911e762304f38b2c45d533ccb2ac3972 --- /dev/null +++ b/2AA-1-large/train/FR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:54030bed05539c326da750f2896e5e8394e1b9b476302153e6b0e64145621f3a +size 854766690 diff --git a/2AA-1-large/train/FR-traj-state0.pdb b/2AA-1-large/train/FR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8ceafde5a31b3eb63703ae6738fc1a4f66346a2b --- /dev/null +++ b/2AA-1-large/train/FR-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.306 0.837 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 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 OXT ARG A 2 9.476 5.215 0.026 1.00 0.00 O +TER 48 ARG A 2 +END diff --git a/2AA-1-large/train/FT-traj-arrays.npz b/2AA-1-large/train/FT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e19ab3a5e9bac436cadce737c8cceecc545305b2 --- /dev/null +++ b/2AA-1-large/train/FT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8682026e07bb0b697c02c30890adba05082238b685c7fbd6db2573beda6627e4 +size 687987412 diff --git a/2AA-1-large/train/FT-traj-state0.pdb b/2AA-1-large/train/FT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b2b567a0fb7e51cb2f6a18889bd7f3acdfaf0596 --- /dev/null +++ b/2AA-1-large/train/FT-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.305 0.841 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.629 1.440 -0.978 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 OXT THR A 2 9.444 5.317 0.006 1.00 0.00 O +TER 38 THR A 2 +END diff --git a/2AA-1-large/train/FV-traj-arrays.npz b/2AA-1-large/train/FV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..907722aa85f5773805a15234e9b12952495df9f4 --- /dev/null +++ b/2AA-1-large/train/FV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed39293cd9a972dcf64e93ef7357f2d09dc6b8ce2a57cd1640ddd7b793b18e18 +size 724573372 diff --git a/2AA-1-large/train/FV-traj-state0.pdb b/2AA-1-large/train/FV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a0840aa0dd0f345e08afe514fc690840b61ededc --- /dev/null +++ b/2AA-1-large/train/FV-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.307 0.838 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.638 1.440 -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 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 OXT VAL A 2 9.443 5.324 0.035 1.00 0.00 O +TER 40 VAL A 2 +END diff --git a/2AA-1-large/train/FW-traj-arrays.npz b/2AA-1-large/train/FW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9a120a32b37ec4aa46b8124a0df3dc37a6bafa96 --- /dev/null +++ b/2AA-1-large/train/FW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5ab5542d68ffd555f5e032743012e4db858a67797f48f4604f7bfcea53bf408b +size 871500833 diff --git a/2AA-1-large/train/FW-traj-state0.pdb b/2AA-1-large/train/FW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d24860688a0bff8c562136589a5a14db88d160f0 --- /dev/null +++ b/2AA-1-large/train/FW-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.446 -0.985 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.489 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 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 OXT TRP A 2 9.466 5.229 -0.003 1.00 0.00 O +TER 48 TRP A 2 +END diff --git a/2AA-1-large/train/GA-traj-arrays.npz b/2AA-1-large/train/GA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1957aaa8576410b2c0a6298600f764bef93e76fa --- /dev/null +++ b/2AA-1-large/train/GA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a96a70f46499bf9671d33a837efea71725cf8aac7c444a8faeb0a51d01a2a8a2 +size 376257808 diff --git a/2AA-1-large/train/GA-traj-state0.pdb b/2AA-1-large/train/GA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6ec1255caa0782506ae4f0481cb5060c8fab1545 --- /dev/null +++ b/2AA-1-large/train/GA-traj-state0.pdb @@ -0,0 +1,23 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.433 -0.931 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.438 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 OXT ALA A 2 9.472 5.240 0.025 1.00 0.00 O +TER 21 ALA A 2 +END diff --git a/2AA-1-large/train/GC-traj-arrays.npz b/2AA-1-large/train/GC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..476bf0a52ac617abe724aa4db774dd5d97685482 --- /dev/null +++ b/2AA-1-large/train/GC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f6bd5b13b5b819f788c0bdad05cd8ebd819fc8c12ee576d70453a0787491ba66 +size 394937924 diff --git a/2AA-1-large/train/GC-traj-state0.pdb b/2AA-1-large/train/GC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2fb9c9761b31e346621326197e71fa6e7b89fcad --- /dev/null +++ b/2AA-1-large/train/GC-traj-state0.pdb @@ -0,0 +1,24 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.437 -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 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 OXT CYS A 2 9.470 5.249 0.057 1.00 0.00 O +TER 22 CYS A 2 +END diff --git a/2AA-1-large/train/GE-traj-arrays.npz b/2AA-1-large/train/GE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..688b2be0908c469b12180704ca90aaf93f9f72b1 --- /dev/null +++ b/2AA-1-large/train/GE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad947b99db6b570180d42e1b7f7acff33142096acd51206d75e1c0a414c60c2f +size 468546315 diff --git a/2AA-1-large/train/GE-traj-state0.pdb b/2AA-1-large/train/GE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..329d412a05729cc36f8e18c921882053a29df77f --- /dev/null +++ b/2AA-1-large/train/GE-traj-state0.pdb @@ -0,0 +1,28 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.434 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.573 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 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 OXT GLU A 2 9.469 5.257 0.078 1.00 0.00 O +TER 26 GLU A 2 +END diff --git a/2AA-1-large/train/GF-traj-arrays.npz b/2AA-1-large/train/GF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..12917e87a3f7e91db82049e887e113bb2bafeb0b --- /dev/null +++ b/2AA-1-large/train/GF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fd2835af3a492549911d22f29dc09f9021526080fdfc5102f0e58317b49a763d +size 560339595 diff --git a/2AA-1-large/train/GF-traj-state0.pdb b/2AA-1-large/train/GF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..778d558078cd069ce12c39f6728dcb137b714c07 --- /dev/null +++ b/2AA-1-large/train/GF-traj-state0.pdb @@ -0,0 +1,33 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.434 0.936 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.566 1.431 -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 OXT PHE A 2 9.465 5.261 0.092 1.00 0.00 O +TER 31 PHE A 2 +END diff --git a/2AA-1-large/train/GG-traj-arrays.npz b/2AA-1-large/train/GG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5b6297c473c7266aac997ca6f52285cb51ec25be --- /dev/null +++ b/2AA-1-large/train/GG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:31a5e5f0e28a2d3f4f5e5599e6d0dfd5ebaeba86af3853c8b5286480888e1227 +size 321066279 diff --git a/2AA-1-large/train/GG-traj-state0.pdb b/2AA-1-large/train/GG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3967d88e2dce56be05baf8a1ab1f5789a08f2339 --- /dev/null +++ b/2AA-1-large/train/GG-traj-state0.pdb @@ -0,0 +1,20 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.438 0.930 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.438 -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 OXT GLY A 2 9.454 5.244 0.000 1.00 0.00 O +TER 18 GLY A 2 +END diff --git a/2AA-1-large/train/GH-traj-arrays.npz b/2AA-1-large/train/GH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c7c3a92dcb628170e4acd81142a5ceb3352cb0a0 --- /dev/null +++ b/2AA-1-large/train/GH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e494349ad62d188e6200b920125813bb14a4daf3516f7883eb2ebf39689f31cc +size 505136903 diff --git a/2AA-1-large/train/GH-traj-state0.pdb b/2AA-1-large/train/GH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..12a73be467f8146c73ea66227cd1c9c88b4ea151 --- /dev/null +++ b/2AA-1-large/train/GH-traj-state0.pdb @@ -0,0 +1,30 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.574 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 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 OXT HIS A 2 9.465 5.258 0.098 1.00 0.00 O +TER 28 HIS A 2 +END diff --git a/2AA-1-large/train/GI-traj-arrays.npz b/2AA-1-large/train/GI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..af9d7dcbfb3686024505974f1faaf10dc04ca986 --- /dev/null +++ b/2AA-1-large/train/GI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fa258882ebe5e859c818f921ae98ce1dc839fabc9983cb531926d423b8c8f974 +size 541877486 diff --git a/2AA-1-large/train/GI-traj-state0.pdb b/2AA-1-large/train/GI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fcd68099786d26672a8a158eb03c69cd5aec2408 --- /dev/null +++ b/2AA-1-large/train/GI-traj-state0.pdb @@ -0,0 +1,32 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.434 -0.923 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.578 1.435 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 OXT ILE A 2 9.469 5.259 0.082 1.00 0.00 O +TER 30 ILE A 2 +END diff --git a/2AA-1-large/train/GK-traj-arrays.npz b/2AA-1-large/train/GK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e473c1f09a61fb3fe2c77b77e7cb76b778674d31 --- /dev/null +++ b/2AA-1-large/train/GK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:549e715fe1f7291710e12661e5f39d9a5bb9d9e9a645b260690f707fc91d48c6 +size 597205093 diff --git a/2AA-1-large/train/GK-traj-state0.pdb b/2AA-1-large/train/GK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b5c279339bdcce5e13ab8772ba5eee4b2860b275 --- /dev/null +++ b/2AA-1-large/train/GK-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.436 0.936 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.568 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 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 OXT LYS A 2 9.469 5.256 0.074 1.00 0.00 O +TER 33 LYS A 2 +END diff --git a/2AA-1-large/train/GL-traj-arrays.npz b/2AA-1-large/train/GL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0b456c445c28e5ca2cb72a5a743bf6913c7a5965 --- /dev/null +++ b/2AA-1-large/train/GL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:260ca942532d8c7a2895c6a61bad0274713443a883458ac173106a06b636704f +size 541849360 diff --git a/2AA-1-large/train/GL-traj-state0.pdb b/2AA-1-large/train/GL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c0941e36d63615e42636beb814db5d5adb99ba7 --- /dev/null +++ b/2AA-1-large/train/GL-traj-state0.pdb @@ -0,0 +1,32 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 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 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 OXT LEU A 2 9.469 5.268 0.068 1.00 0.00 O +TER 30 LEU A 2 +END diff --git a/2AA-1-large/train/GM-traj-arrays.npz b/2AA-1-large/train/GM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..58bf57a155f46f6d4bdebd6d779a289ff040aebc --- /dev/null +++ b/2AA-1-large/train/GM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9bc6cc10415caa1c9bc4b1017a29dae95ac38072e273cc70aca366e06b21d920 +size 505366967 diff --git a/2AA-1-large/train/GM-traj-state0.pdb b/2AA-1-large/train/GM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9094d0e2d0c7dbfba45c6e6655c72f3caf2fff2f --- /dev/null +++ b/2AA-1-large/train/GM-traj-state0.pdb @@ -0,0 +1,30 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.434 0.932 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.429 -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 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 OXT MET A 2 9.469 5.255 0.070 1.00 0.00 O +TER 28 MET A 2 +END diff --git a/2AA-1-large/train/GS-traj-arrays.npz b/2AA-1-large/train/GS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..982673864fadaa225a6776710c24a589bcfa65b6 --- /dev/null +++ b/2AA-1-large/train/GS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7ceca0e84c99ecae0c5e1e426f4a19d13b4093bbf5fc0c60be669947e2bf0b1d +size 394799325 diff --git a/2AA-1-large/train/GS-traj-state0.pdb b/2AA-1-large/train/GS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b8dd872dfee5ecb3150d79d41fe31de083bf34de --- /dev/null +++ b/2AA-1-large/train/GS-traj-state0.pdb @@ -0,0 +1,24 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.438 -0.930 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 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 OXT SER A 2 9.470 5.253 0.060 1.00 0.00 O +TER 22 SER A 2 +END diff --git a/2AA-1-large/train/GV-traj-arrays.npz b/2AA-1-large/train/GV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..651a6462dfe038b8a61da121f10dd6c9f508851a --- /dev/null +++ b/2AA-1-large/train/GV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6ff121f5e770483266f8325c735f2ca889c75fdccb28ba82a5aa2a559b4aab73 +size 486685329 diff --git a/2AA-1-large/train/GV-traj-state0.pdb b/2AA-1-large/train/GV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e869677a7c615c6c97e427af6cbdcd7c427e5f8 --- /dev/null +++ b/2AA-1-large/train/GV-traj-state0.pdb @@ -0,0 +1,29 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.564 1.433 -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 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 OXT VAL A 2 9.470 5.256 0.074 1.00 0.00 O +TER 27 VAL A 2 +END diff --git a/2AA-1-large/train/GW-traj-arrays.npz b/2AA-1-large/train/GW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d64134aa47d4753155471803b8894fbf0acfde90 --- /dev/null +++ b/2AA-1-large/train/GW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a375654cb6620d95d4e2e451f3dd36087b8d7754c6f5eda2349b0a171d98c577 +size 633464118 diff --git a/2AA-1-large/train/GW-traj-state0.pdb b/2AA-1-large/train/GW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f548ca345a6ebcd8d4ff929be5df0192a4fe2a66 --- /dev/null +++ b/2AA-1-large/train/GW-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.439 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.438 -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 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 OXT TRP A 2 9.465 5.259 0.045 1.00 0.00 O +TER 35 TRP A 2 +END diff --git a/2AA-1-large/train/GY-traj-arrays.npz b/2AA-1-large/train/GY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..33e7777df7f74c88235f32ca8ed796b6564f4f4d --- /dev/null +++ b/2AA-1-large/train/GY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:24132a10e5cffa1e7165a843ebd985a62668178c6f3d0f398a04fb0c13d80944 +size 578663734 diff --git a/2AA-1-large/train/GY-traj-state0.pdb b/2AA-1-large/train/GY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..176cdb3e13ad8f5bc6dd8c8e84a0be46efc8c8ac --- /dev/null +++ b/2AA-1-large/train/GY-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.570 1.434 -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 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 OXT TYR A 2 9.465 5.264 0.087 1.00 0.00 O +TER 32 TYR A 2 +END diff --git a/2AA-1-large/train/HA-traj-arrays.npz b/2AA-1-large/train/HA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d034e33ad333b6a99a99dd8499bfbb18f79d3c99 --- /dev/null +++ b/2AA-1-large/train/HA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d5a42c7d56c2fc787d9892ebf8feaef71ff58fe6aef1d16aa43a348a70fc4981 +size 559115111 diff --git a/2AA-1-large/train/HA-traj-state0.pdb b/2AA-1-large/train/HA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9d4518065dc3c5d323d741bc5970c75f9d33f616 --- /dev/null +++ b/2AA-1-large/train/HA-traj-state0.pdb @@ -0,0 +1,33 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.445 -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 OXT ALA A 2 9.443 5.309 -0.012 1.00 0.00 O +TER 31 ALA A 2 +END diff --git a/2AA-1-large/train/HE-traj-arrays.npz b/2AA-1-large/train/HE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..526ceb8cf0e36dbb2df82a23a95ec32163a8277b --- /dev/null +++ b/2AA-1-large/train/HE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:18bda1e5e9fb5f739e3d256c3be6f87a4900fb16d21f7404f7fa92099a653105 +size 651670452 diff --git a/2AA-1-large/train/HE-traj-state0.pdb b/2AA-1-large/train/HE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e488f2a354d725907a93bc3cef42eee1ad7678f --- /dev/null +++ b/2AA-1-large/train/HE-traj-state0.pdb @@ -0,0 +1,38 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.495 1.306 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 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 OXT GLU A 2 9.442 5.327 0.041 1.00 0.00 O +TER 36 GLU A 2 +END diff --git a/2AA-1-large/train/HG-traj-arrays.npz b/2AA-1-large/train/HG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9237abd765db07307547cc0e8a88bc86f57420bd --- /dev/null +++ b/2AA-1-large/train/HG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2ddc020aa738eeea4a8f7c56e32fa5ea71d2fd37673e6ea4760a020d3bde2e18 +size 503959040 diff --git a/2AA-1-large/train/HG-traj-state0.pdb b/2AA-1-large/train/HG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c0b46223835946d032b274cdba290489ef5adca8 --- /dev/null +++ b/2AA-1-large/train/HG-traj-state0.pdb @@ -0,0 +1,30 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.307 0.840 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.643 1.446 -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 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 OXT GLY A 2 9.425 5.312 -0.038 1.00 0.00 O +TER 28 GLY A 2 +END diff --git a/2AA-1-large/train/HL-traj-arrays.npz b/2AA-1-large/train/HL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d404c955b9df0740b0559ff1ab53ac06b42100e1 --- /dev/null +++ b/2AA-1-large/train/HL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:20af94157e6642b69d4f3c45e7f9cd2457828146b07aad9e606e924f43c207c6 +size 724728895 diff --git a/2AA-1-large/train/HL-traj-state0.pdb b/2AA-1-large/train/HL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0414469d74b85eeb41a7f8eb8ddb16cc5be5e809 --- /dev/null +++ b/2AA-1-large/train/HL-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.493 1.312 0.836 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.640 1.444 -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 OXT LEU A 2 9.441 5.338 0.029 1.00 0.00 O +TER 40 LEU A 2 +END diff --git a/2AA-1-large/train/HM-traj-arrays.npz b/2AA-1-large/train/HM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f10ea5776eef361bb61e2b001d5901d43d838b65 --- /dev/null +++ b/2AA-1-large/train/HM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:00792b222112590cadd5163fe5cf2b54393fedfcd5b60d29b1bfb1a21165451b +size 688528609 diff --git a/2AA-1-large/train/HM-traj-state0.pdb b/2AA-1-large/train/HM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0ce02938f0a38a2a21fd6b77810bd12d356476a4 --- /dev/null +++ b/2AA-1-large/train/HM-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.310 0.839 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.641 1.448 -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 MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 31 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 32 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 33 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 34 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 35 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT MET A 2 9.442 5.324 0.032 1.00 0.00 O +TER 38 MET A 2 +END diff --git a/2AA-1-large/train/HN-traj-arrays.npz b/2AA-1-large/train/HN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f79cf80797e54c8c7e21e8d8f6ebb702b3dda487 --- /dev/null +++ b/2AA-1-large/train/HN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fd15d4fb34b4e389696a54196e20e4a4c8811ef07d289e0edc82dce9cfccfd2e +size 633050316 diff --git a/2AA-1-large/train/HN-traj-state0.pdb b/2AA-1-large/train/HN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c6bfdee56c7fdbd2790ff3715df6feaff52996d --- /dev/null +++ b/2AA-1-large/train/HN-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.442 -0.988 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.492 1.307 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 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 OXT ASN A 2 9.440 5.335 0.043 1.00 0.00 O +TER 35 ASN A 2 +END diff --git a/2AA-1-large/train/HW-traj-arrays.npz b/2AA-1-large/train/HW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ba85d78d1791946787941cc4c5d020a1e43bd7cd --- /dev/null +++ b/2AA-1-large/train/HW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b12a5fd09cfcc3d01fcc5ac685ee92db3a8f1e19abc962936551f4045dd529ac +size 816501083 diff --git a/2AA-1-large/train/HW-traj-state0.pdb b/2AA-1-large/train/HW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2b05b84682b030e4c74cbeaec6a55ea96572ac02 --- /dev/null +++ b/2AA-1-large/train/HW-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.493 1.306 0.835 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 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 OXT TRP A 2 9.465 5.231 -0.001 1.00 0.00 O +TER 45 TRP A 2 +END diff --git a/2AA-1-large/train/HY-traj-arrays.npz b/2AA-1-large/train/HY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..87bde46c2cab10173542b9119e493c2f8eae4722 --- /dev/null +++ b/2AA-1-large/train/HY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb556b6f2b79c623777e4c2c24ba6b3bc94c6f152673cfe9188c74b949c4c902 +size 761656813 diff --git a/2AA-1-large/train/HY-traj-state0.pdb b/2AA-1-large/train/HY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1b78cbc6f93730860c160233d8e0dbaf8f56f38e --- /dev/null +++ b/2AA-1-large/train/HY-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.445 -0.985 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.497 1.308 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 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 OXT TYR A 2 9.438 5.336 0.045 1.00 0.00 O +TER 42 TYR A 2 +END diff --git a/2AA-1-large/train/IA-traj-arrays.npz b/2AA-1-large/train/IA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..594e1e5c5fff8fcabb0b3df91e24c4b94193aa01 --- /dev/null +++ b/2AA-1-large/train/IA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6bfc10505b532d0f2f8af36846b6a097c2b33d2502c8de432e3c2bd829d3de5d +size 595902063 diff --git a/2AA-1-large/train/IA-traj-state0.pdb b/2AA-1-large/train/IA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7fe19743cb3cefbc53806846852ee02d8c46bb0d --- /dev/null +++ b/2AA-1-large/train/IA-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.258 0.606 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.802 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 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 OXT ALA A 2 9.443 5.309 0.015 1.00 0.00 O +TER 33 ALA A 2 +END diff --git a/2AA-1-large/train/IC-traj-arrays.npz b/2AA-1-large/train/IC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..607709bdbb0d604740f3412a6df0f822603958c7 --- /dev/null +++ b/2AA-1-large/train/IC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9aff07010b817766258038218ff50bfca940d5888b36695ec060d3992097d4c8 +size 614857724 diff --git a/2AA-1-large/train/IC-traj-state0.pdb b/2AA-1-large/train/IC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5b9926c1fc6ccde7481b465778b7256548f88e38 --- /dev/null +++ b/2AA-1-large/train/IC-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.813 1.464 -1.092 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.318 1.265 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 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 OXT CYS A 2 9.441 5.319 0.046 1.00 0.00 O +TER 34 CYS A 2 +END diff --git a/2AA-1-large/train/IF-traj-arrays.npz b/2AA-1-large/train/IF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cfef8bc519d60b61f7e40a86185de840a1c492b2 --- /dev/null +++ b/2AA-1-large/train/IF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:531e2e3f5137d38ccefd0a2f648694798567dd17be0d6399c07341fbd8af9f7a +size 780479009 diff --git a/2AA-1-large/train/IF-traj-state0.pdb b/2AA-1-large/train/IF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f530a9cd7e0b80add811d50c330851773e450ee --- /dev/null +++ b/2AA-1-large/train/IF-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.461 -1.085 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 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 OXT PHE A 2 9.436 5.331 0.081 1.00 0.00 O +TER 43 PHE A 2 +END diff --git a/2AA-1-large/train/IH-traj-arrays.npz b/2AA-1-large/train/IH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0e9b755931eac1ebb92424fa90505a68c00c804a --- /dev/null +++ b/2AA-1-large/train/IH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6c9de963626b6433041b4128f49852524277d4d272fa6f93f4da04408137d67b +size 725280619 diff --git a/2AA-1-large/train/IH-traj-state0.pdb b/2AA-1-large/train/IH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3b0c10ae4ea0dd076a2657021cb579990cdcd07d --- /dev/null +++ b/2AA-1-large/train/IH-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.463 -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 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 OXT HIS A 2 9.437 5.328 0.087 1.00 0.00 O +TER 40 HIS A 2 +END diff --git a/2AA-1-large/train/II-traj-arrays.npz b/2AA-1-large/train/II-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c017d40264f4644d267b1ebc18df3e4476f7995d --- /dev/null +++ b/2AA-1-large/train/II-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4775e7593903cee4de6d8025dda2a693915c02a55bdfea31243f9146393b14ce +size 761753733 diff --git a/2AA-1-large/train/II-traj-state0.pdb b/2AA-1-large/train/II-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..78bd02f66210346d2c4ca12f224ea29040fb8d07 --- /dev/null +++ b/2AA-1-large/train/II-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.799 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 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 OXT ILE A 2 9.440 5.328 0.072 1.00 0.00 O +TER 42 ILE A 2 +END diff --git a/2AA-1-large/train/IN-traj-arrays.npz b/2AA-1-large/train/IN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9ed9661fc65f6d2727b5d0cdc99d1f801d42dc19 --- /dev/null +++ b/2AA-1-large/train/IN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c4f722a06e4b34ee8791fe3f3cb717b516687235253ca2a95ec356fb3ae61c54 +size 670048848 diff --git a/2AA-1-large/train/IN-traj-state0.pdb b/2AA-1-large/train/IN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bcb97d553d8f054736147c64699a46bc52dd1162 --- /dev/null +++ b/2AA-1-large/train/IN-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.325 1.261 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 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 OXT ASN A 2 9.438 5.334 0.072 1.00 0.00 O +TER 37 ASN A 2 +END diff --git a/2AA-1-large/train/IP-traj-arrays.npz b/2AA-1-large/train/IP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eab1c7250e917bf938dfc699bb123d3596d93980 --- /dev/null +++ b/2AA-1-large/train/IP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:81fd5afef90517e7959cbc892003be562af58b72a6133f667a44afae7a6333bc +size 669016242 diff --git a/2AA-1-large/train/IP-traj-state0.pdb b/2AA-1-large/train/IP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..55c14c27b04d7f46540d1a5670a45f9912b42b5d --- /dev/null +++ b/2AA-1-large/train/IP-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.456 -1.083 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 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 OXT PRO A 2 9.444 3.179 1.319 1.00 0.00 O +TER 37 PRO A 2 +END diff --git a/2AA-1-large/train/IR-traj-arrays.npz b/2AA-1-large/train/IR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9255a04e743d771db767e48c3cf2e2df289e8ecb --- /dev/null +++ b/2AA-1-large/train/IR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0085dd94a9aa77e4a1403001c03eb07d6e48e50e99aab5c11cbfacf41591ae08 +size 854212543 diff --git a/2AA-1-large/train/IR-traj-state0.pdb b/2AA-1-large/train/IR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..756adcb1ea13937df9cd2663c83aa9379562269f --- /dev/null +++ b/2AA-1-large/train/IR-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.261 0.598 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.805 1.462 -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 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 OXT ARG A 2 9.440 5.326 0.065 1.00 0.00 O +TER 47 ARG A 2 +END diff --git a/2AA-1-large/train/IT-traj-arrays.npz b/2AA-1-large/train/IT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1ba6fcb899e4160a4ef455ea5986050530750754 --- /dev/null +++ b/2AA-1-large/train/IT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d6c7f3add6d30a28ae09911e2e8a106abf06652a0c8a101bbb7cfce149f75174 +size 656415579 diff --git a/2AA-1-large/train/IT-traj-state0.pdb b/2AA-1-large/train/IT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8a10bd6bcfdcff845914a28e11d234a162c1227d --- /dev/null +++ b/2AA-1-large/train/IT-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.466 -1.079 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.328 1.257 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 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 OXT THR A 2 9.443 5.319 0.035 1.00 0.00 O +TER 37 THR A 2 +END diff --git a/2AA-1-large/train/KF-traj-arrays.npz b/2AA-1-large/train/KF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..faa3d3f7f197e1775621d79620aacca4fd12432a --- /dev/null +++ b/2AA-1-large/train/KF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d2b324212739c9a68243fba873f822de9f9a3bfed707d18f2440b033f3fb5c0a +size 835035844 diff --git a/2AA-1-large/train/KF-traj-state0.pdb b/2AA-1-large/train/KF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b807abf4da4a1b9f1d5878c6bf88ef60f237ea70 --- /dev/null +++ b/2AA-1-large/train/KF-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.444 -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 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 OXT PHE A 2 9.437 5.330 0.068 1.00 0.00 O +TER 46 PHE A 2 +END diff --git a/2AA-1-large/train/KH-traj-arrays.npz b/2AA-1-large/train/KH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fffd92493ab33e9ef07c330188e6b280239922a8 --- /dev/null +++ b/2AA-1-large/train/KH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5f46600d530adaf296aac9b3ab876414371ca44533e937549f6bf70bcd925c79 +size 779988092 diff --git a/2AA-1-large/train/KH-traj-state0.pdb b/2AA-1-large/train/KH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5fd2b7f88dc4bf48a312133e805195d45f0ad000 --- /dev/null +++ b/2AA-1-large/train/KH-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 -0.990 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.490 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 OXT HIS A 2 9.438 5.328 0.074 1.00 0.00 O +TER 43 HIS A 2 +END diff --git a/2AA-1-large/train/KK-traj-arrays.npz b/2AA-1-large/train/KK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0637c29e67159357ea0fad9a08372ee329435eea --- /dev/null +++ b/2AA-1-large/train/KK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5143bf35232f249340e59737cfe74fdd9abab70a572e1697b0f2b59d1c8f9271 +size 871837463 diff --git a/2AA-1-large/train/KK-traj-state0.pdb b/2AA-1-large/train/KK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..390afc5fd36099d6f3580a8efafeef204dadfbb9 --- /dev/null +++ b/2AA-1-large/train/KK-traj-state0.pdb @@ -0,0 +1,50 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.503 1.289 0.843 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.633 1.445 -0.982 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 OXT LYS A 2 9.441 5.325 0.052 1.00 0.00 O +TER 48 LYS A 2 +END diff --git a/2AA-1-large/train/KM-traj-arrays.npz b/2AA-1-large/train/KM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..24ba1fc0ae5a4126c6a5df6cb6877ed7892141d3 --- /dev/null +++ b/2AA-1-large/train/KM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d4aa9bf122100476b6a17e331eb8c719f5bd5b6a4ae956b4ad691c11d32893db +size 780119406 diff --git a/2AA-1-large/train/KM-traj-state0.pdb b/2AA-1-large/train/KM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d5f1630672bcf92a7c5b57b1d74f73261fa130c5 --- /dev/null +++ b/2AA-1-large/train/KM-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-09 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.647 1.441 -0.990 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.488 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 OXT MET A 2 9.441 5.324 0.047 1.00 0.00 O +TER 43 MET A 2 +END diff --git a/2AA-1-large/train/KP-traj-arrays.npz b/2AA-1-large/train/KP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..73b38664465c77bd5156ae45a0841fc5a40eeb7b --- /dev/null +++ b/2AA-1-large/train/KP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2653e292b89b92bc4f375062369aacd033f8e32e4a1fdc15ab5487f7aa3cddcc +size 709360192 diff --git a/2AA-1-large/train/KP-traj-state0.pdb b/2AA-1-large/train/KP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..24f9371aaf4771a752a119526c2b59ae5a2fc87b --- /dev/null +++ b/2AA-1-large/train/KP-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.434 -0.993 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.491 1.298 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 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 OXT PRO A 2 9.443 3.183 1.321 1.00 0.00 O +TER 40 PRO A 2 +END diff --git a/2AA-1-large/train/KT-traj-arrays.npz b/2AA-1-large/train/KT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7cd6c3dc48986ea9705850bd9639e7f939123059 --- /dev/null +++ b/2AA-1-large/train/KT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:69e271d585064df83687746531e9132a82ae1199cc2abfa02d928a2da6218ffb +size 724425262 diff --git a/2AA-1-large/train/KT-traj-state0.pdb b/2AA-1-large/train/KT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f959557991f21e5e6cdd99ca34b71a94ededf4f1 --- /dev/null +++ b/2AA-1-large/train/KT-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.302 0.835 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.636 1.444 -0.983 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 OXT THR A 2 9.443 5.319 0.023 1.00 0.00 O +TER 40 THR A 2 +END diff --git a/2AA-1-large/train/KW-traj-arrays.npz b/2AA-1-large/train/KW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..65edc3bb7fb465253cadaa22ee68769dd1db1569 --- /dev/null +++ b/2AA-1-large/train/KW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ec6fbb5d786add61dcda3c48be86b6465557e412a15bf6c4508b44e818a6d485 +size 908087258 diff --git a/2AA-1-large/train/KW-traj-state0.pdb b/2AA-1-large/train/KW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0f778ddc0c12abc4eddc6951c19136c1f2ad534b --- /dev/null +++ b/2AA-1-large/train/KW-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 -0.990 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.488 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 TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 33 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 34 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 35 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 36 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 37 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 38 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 39 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 40 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 41 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 42 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 43 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 44 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 45 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 46 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 47 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 OXT TRP A 2 9.436 5.329 0.018 1.00 0.00 O +TER 50 TRP A 2 +END diff --git a/2AA-1-large/train/KY-traj-arrays.npz b/2AA-1-large/train/KY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..014381ffed58514ea158aefeed2629e2668a6729 --- /dev/null +++ b/2AA-1-large/train/KY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed4770197c6bd9766ba54ab344b1f904e879acd1f9e44d486578fc541c99348b +size 853332820 diff --git a/2AA-1-large/train/KY-traj-state0.pdb b/2AA-1-large/train/KY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b1be9bba79abc27705a52e485166ba398fa8d340 --- /dev/null +++ b/2AA-1-large/train/KY-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.654 1.442 -0.995 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.487 1.302 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 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 OXT TYR A 2 9.437 5.334 0.062 1.00 0.00 O +TER 47 TYR A 2 +END diff --git a/2AA-1-large/train/LC-traj-arrays.npz b/2AA-1-large/train/LC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0268166ef06164af8d00a8ff6be619564550a7fa --- /dev/null +++ b/2AA-1-large/train/LC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:816d74e1ba33f62e8663ad390c65c76796fff990f389a6a2787308b8e5a104c8 +size 602716159 diff --git a/2AA-1-large/train/LC-traj-state0.pdb b/2AA-1-large/train/LC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4d82da89baf2eb68029c2b7c1f763873341b24d2 --- /dev/null +++ b/2AA-1-large/train/LC-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.835 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 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 OXT CYS A 2 9.441 5.320 0.046 1.00 0.00 O +TER 34 CYS A 2 +END diff --git a/2AA-1-large/train/LD-traj-arrays.npz b/2AA-1-large/train/LD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..60b87ff4a2ce9a1720d1791f19a10d41483571b0 --- /dev/null +++ b/2AA-1-large/train/LD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4cdb96d0fa4840408954469d2671f51aa571e7437f9e4c9e68e449d2dc4747c3 +size 633224899 diff --git a/2AA-1-large/train/LD-traj-state0.pdb b/2AA-1-large/train/LD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..45075fac8cf39da8c95aa0385c5a174f38e02f8d --- /dev/null +++ b/2AA-1-large/train/LD-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.433 -0.989 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 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 OXT ASP A 2 9.436 5.333 0.105 1.00 0.00 O +TER 35 ASP A 2 +END diff --git a/2AA-1-large/train/LF-traj-arrays.npz b/2AA-1-large/train/LF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c85f2801f6fff87fb0b900e63ed9adeb57ea79a6 --- /dev/null +++ b/2AA-1-large/train/LF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:987f9699227099311cfd5e448e1456df17b0c0dbdd30c1dd72a87e7db6158437 +size 764788822 diff --git a/2AA-1-large/train/LF-traj-state0.pdb b/2AA-1-large/train/LF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..21e9ff5d854d4136d743dc35d438b2f253e52642 --- /dev/null +++ b/2AA-1-large/train/LF-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.433 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.496 1.298 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 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 OXT PHE A 2 9.436 5.333 0.081 1.00 0.00 O +TER 43 PHE A 2 +END diff --git a/2AA-1-large/train/LG-traj-arrays.npz b/2AA-1-large/train/LG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..96d330e11001a6b85e3dea3dad785ee6d7fc2396 --- /dev/null +++ b/2AA-1-large/train/LG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:310159dfa7287d1b369ebee7a3ce9602ee1eaf5a3ff17dd5969a890716dc0f24 +size 530208287 diff --git a/2AA-1-large/train/LG-traj-state0.pdb b/2AA-1-large/train/LG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..425a07f6926acf6c3f55698fd843765235e210b8 --- /dev/null +++ b/2AA-1-large/train/LG-traj-state0.pdb @@ -0,0 +1,32 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.648 1.431 -0.990 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.490 1.302 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 OXT GLY A 2 9.425 5.314 -0.010 1.00 0.00 O +TER 30 GLY A 2 +END diff --git a/2AA-1-large/train/LH-traj-arrays.npz b/2AA-1-large/train/LH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..637a1152cc6687fc7091708863121661d6386857 --- /dev/null +++ b/2AA-1-large/train/LH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a7907512c22a67b3f541f4c605fed75266ab3b0129bec26345cf1c8ba2d6f63f +size 725299882 diff --git a/2AA-1-large/train/LH-traj-state0.pdb b/2AA-1-large/train/LH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e68e4dd71285d22c7e3b032cb567a725fe3f9439 --- /dev/null +++ b/2AA-1-large/train/LH-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.648 1.436 -0.990 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.489 1.300 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 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 OXT HIS A 2 9.436 5.330 0.087 1.00 0.00 O +TER 40 HIS A 2 +END diff --git a/2AA-1-large/train/LI-traj-arrays.npz b/2AA-1-large/train/LI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7568aa859fd1c876dcd18fc4f7552e5d06155905 --- /dev/null +++ b/2AA-1-large/train/LI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ec2966cb6cd3fcad2cf4b8e45d08a9d0dbd8e7aab566eb47d8a6499021897d65 +size 761778760 diff --git a/2AA-1-large/train/LI-traj-state0.pdb b/2AA-1-large/train/LI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..089bff276b7ee1b9cd1a03e5115544b5d46c0e17 --- /dev/null +++ b/2AA-1-large/train/LI-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.438 -0.983 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.500 1.298 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 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 OXT ILE A 2 9.440 5.330 0.072 1.00 0.00 O +TER 42 ILE A 2 +END diff --git a/2AA-1-large/train/LK-traj-arrays.npz b/2AA-1-large/train/LK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1b08cae69f3f2115c9dab7141eab4d974d908ba3 --- /dev/null +++ b/2AA-1-large/train/LK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3180f70e9a21f567ac9465e7a329ef0f8b234240c1dc00f127c731b8f41249a7 +size 817121522 diff --git a/2AA-1-large/train/LK-traj-state0.pdb b/2AA-1-large/train/LK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3a67ad922d0a0a34eb9293c4414cfdfa591ab6f8 --- /dev/null +++ b/2AA-1-large/train/LK-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.495 1.298 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 OXT LYS A 2 9.440 5.327 0.064 1.00 0.00 O +TER 45 LYS A 2 +END diff --git a/2AA-1-large/train/LL-traj-arrays.npz b/2AA-1-large/train/LL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..55b5bfd0ad394d08b76db30b0d0eed534f4a4ca0 --- /dev/null +++ b/2AA-1-large/train/LL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ce919ba6c358cf8d817415eb3a25aa46f337311ef31d0e0008a17abfeed13f0a +size 746425789 diff --git a/2AA-1-large/train/LL-traj-state0.pdb b/2AA-1-large/train/LL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f07790f2e55537b2d06595f237f0c841633b3758 --- /dev/null +++ b/2AA-1-large/train/LL-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.431 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.300 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 OXT LEU A 2 9.439 5.339 0.057 1.00 0.00 O +TER 42 LEU A 2 +END diff --git a/2AA-1-large/train/LN-traj-arrays.npz b/2AA-1-large/train/LN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ba95fbc0c8efe708cb00c24705fa18d1856cb920 --- /dev/null +++ b/2AA-1-large/train/LN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:27e74f9d77b85af33de0cd94ddc67a02058d22d43e2bb40fd72d64b02374595f +size 670034364 diff --git a/2AA-1-large/train/LN-traj-state0.pdb b/2AA-1-large/train/LN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a9e4ccf134d8b4ca05a7747d558a392d795fd9f5 --- /dev/null +++ b/2AA-1-large/train/LN-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.433 -0.984 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.499 1.300 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 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 OXT ASN A 2 9.438 5.336 0.072 1.00 0.00 O +TER 37 ASN A 2 +END diff --git a/2AA-1-large/train/LP-traj-arrays.npz b/2AA-1-large/train/LP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c4e07253c174a58007d50fea339f4951318b4c02 --- /dev/null +++ b/2AA-1-large/train/LP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0a83dc81b441061d1469c427c7a3fc1cd69644032196fa9e1289696b6657e954 +size 669110188 diff --git a/2AA-1-large/train/LP-traj-state0.pdb b/2AA-1-large/train/LP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fe52041a0471fee2a1e1d36fc130d4cf811a937b --- /dev/null +++ b/2AA-1-large/train/LP-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.648 1.429 -0.990 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.491 1.291 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 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 OXT PRO A 2 9.443 3.183 1.321 1.00 0.00 O +TER 37 PRO A 2 +END diff --git a/2AA-1-large/train/LQ-traj-arrays.npz b/2AA-1-large/train/LQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..82f89111cf64205bd9a368e64907d63d3018c7c9 --- /dev/null +++ b/2AA-1-large/train/LQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:31f34c7654cda830579a89c39c9cf0beea1da45f19bfad2d8162559256316d2b +size 725394666 diff --git a/2AA-1-large/train/LQ-traj-state0.pdb b/2AA-1-large/train/LQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aad5593091563541e0f61f9109d5311d82dfe522 --- /dev/null +++ b/2AA-1-large/train/LQ-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.301 0.837 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.644 1.431 -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 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 OXT GLN A 2 9.440 5.328 0.067 1.00 0.00 O +TER 40 GLN A 2 +END diff --git a/2AA-1-large/train/LS-traj-arrays.npz b/2AA-1-large/train/LS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..06800d99d58fcf8ac3739f50d64b85b5c45b4789 --- /dev/null +++ b/2AA-1-large/train/LS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d3c909760fc63bbbfd92e3415e7dd7aaa649fed0488a4f3a6ef8eab62e45b428 +size 614633099 diff --git a/2AA-1-large/train/LS-traj-state0.pdb b/2AA-1-large/train/LS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..88df9a63e2f126120c1dde311e6e907a155f0618 --- /dev/null +++ b/2AA-1-large/train/LS-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.436 -0.989 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.496 1.295 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 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 OXT SER A 2 9.441 5.324 0.050 1.00 0.00 O +TER 34 SER A 2 +END diff --git a/2AA-1-large/train/LT-traj-arrays.npz b/2AA-1-large/train/LT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..207674919294ada878ba78d5c0c4d6dddca70bb0 --- /dev/null +++ b/2AA-1-large/train/LT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a7e33c51685d7b457c263b69826f96bdaf9c4eaf6d3c2087de74bb11403867d6 +size 669867128 diff --git a/2AA-1-large/train/LT-traj-state0.pdb b/2AA-1-large/train/LT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..18bb6dc9aa6f7069bf6398fae66d8684cc10c2c0 --- /dev/null +++ b/2AA-1-large/train/LT-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.501 1.299 0.842 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.626 1.437 -0.975 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 OXT THR A 2 9.443 5.320 0.035 1.00 0.00 O +TER 37 THR A 2 +END diff --git a/2AA-1-large/train/MG-traj-arrays.npz b/2AA-1-large/train/MG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b21383773cb96de387845e1c2a590549882aebb4 --- /dev/null +++ b/2AA-1-large/train/MG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:385ddde0c71e4d0a27cab2affa8c44e7f0935e58c98082a758a2a619b7e2adf4 +size 503889413 diff --git a/2AA-1-large/train/MG-traj-state0.pdb b/2AA-1-large/train/MG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..41b83de051398323ac70a5001abcd9cde0043db7 --- /dev/null +++ b/2AA-1-large/train/MG-traj-state0.pdb @@ -0,0 +1,30 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.649 1.443 -0.992 1.00 0.00 H +ATOM 3 H3 MET A 1 2.490 1.309 0.833 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 OXT GLY A 2 9.425 5.311 -0.021 1.00 0.00 O +TER 28 GLY A 2 +END diff --git a/2AA-1-large/train/MH-traj-arrays.npz b/2AA-1-large/train/MH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..88f6dd993f067fa5239553a3469d172af4265206 --- /dev/null +++ b/2AA-1-large/train/MH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4f8c81fb7d05ad9d2ff370fe82bcb5959329ec1122950f87c367199cb15b4230 +size 688337081 diff --git a/2AA-1-large/train/MH-traj-state0.pdb b/2AA-1-large/train/MH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b2f8238b0a2938c8adafc5d04d06574b10aa3e4c --- /dev/null +++ b/2AA-1-large/train/MH-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.305 0.832 1.00 0.00 H +ATOM 3 H3 MET A 1 2.644 1.449 -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 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 OXT HIS A 2 9.437 5.328 0.077 1.00 0.00 O +TER 38 HIS A 2 +END diff --git a/2AA-1-large/train/ML-traj-arrays.npz b/2AA-1-large/train/ML-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..95999a55fe3413603a57e5c05fe6aaaf95cace00 --- /dev/null +++ b/2AA-1-large/train/ML-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c86e4ee67575d570aac56198dd468462f1a2eac4643739cd516b25469c2a7a12 +size 724597458 diff --git a/2AA-1-large/train/ML-traj-state0.pdb b/2AA-1-large/train/ML-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2707c654e3d671969c2ffbbebba13f5199e25658 --- /dev/null +++ b/2AA-1-large/train/ML-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.443 -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 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 OXT LEU A 2 9.440 5.337 0.047 1.00 0.00 O +TER 40 LEU A 2 +END diff --git a/2AA-1-large/train/MM-traj-arrays.npz b/2AA-1-large/train/MM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8cbf9ebafaea1db9a9806a61d2a38882ee494a12 --- /dev/null +++ b/2AA-1-large/train/MM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:20b46000f0ee41f9fe4b656c9be1ea55d0095d7bffb409f2d809097661c9539c +size 688521861 diff --git a/2AA-1-large/train/MM-traj-state0.pdb b/2AA-1-large/train/MM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d85f3585db412fb226b876093203d2cf3ef0d9e1 --- /dev/null +++ b/2AA-1-large/train/MM-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.644 1.445 -0.989 1.00 0.00 H +ATOM 3 H3 MET A 1 2.493 1.306 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 MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 31 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 32 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 33 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 34 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 35 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT MET A 2 9.441 5.323 0.049 1.00 0.00 O +TER 38 MET A 2 +END diff --git a/2AA-1-large/train/MP-traj-arrays.npz b/2AA-1-large/train/MP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2e15bd3f75667d17d92fa997ec36d8a3cee62bb6 --- /dev/null +++ b/2AA-1-large/train/MP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7dd5a24183b41e5fc463626b0e6bfb516a2f459bad2ccead864d63d53f5ce8aa +size 631974537 diff --git a/2AA-1-large/train/MP-traj-state0.pdb b/2AA-1-large/train/MP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ce0dd2f9445b302493eaec054f314af99649d75b --- /dev/null +++ b/2AA-1-large/train/MP-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.440 -0.989 1.00 0.00 H +ATOM 3 H3 MET A 1 2.491 1.300 0.832 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 OXT PRO A 2 9.443 3.183 1.321 1.00 0.00 O +TER 35 PRO A 2 +END diff --git a/2AA-1-large/train/MT-traj-arrays.npz b/2AA-1-large/train/MT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d835a9b8cfcf15a458b14d9101d6c634d04e0c56 --- /dev/null +++ b/2AA-1-large/train/MT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e7ee8f9f5b486d4db5f48df69a326449623ff45ec1571832a04befb0babd55a2 +size 632788109 diff --git a/2AA-1-large/train/MT-traj-state0.pdb b/2AA-1-large/train/MT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b675d769feb3ccf3d657a683a50e8746b7381044 --- /dev/null +++ b/2AA-1-large/train/MT-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.634 1.441 -0.981 1.00 0.00 H +ATOM 3 H3 MET A 1 2.495 1.314 0.840 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 OXT THR A 2 9.443 5.318 0.025 1.00 0.00 O +TER 35 THR A 2 +END diff --git a/2AA-1-large/train/NL-traj-arrays.npz b/2AA-1-large/train/NL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f07d9c98c870f641511177e27aebca29cc101a59 --- /dev/null +++ b/2AA-1-large/train/NL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d2302b84a5bef4c25bbd8a46bedee9641d1126ec9315283f0839329ad4556a4f +size 669938870 diff --git a/2AA-1-large/train/NL-traj-state0.pdb b/2AA-1-large/train/NL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cb408a9c871ac4fbb867f8620977f4fd3ef77b78 --- /dev/null +++ b/2AA-1-large/train/NL-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.836 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 OXT LEU A 2 9.440 5.339 0.052 1.00 0.00 O +TER 37 LEU A 2 +END diff --git a/2AA-1-large/train/NM-traj-arrays.npz b/2AA-1-large/train/NM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d9719844c88b695d2eb2c1d95013c96f752cf784 --- /dev/null +++ b/2AA-1-large/train/NM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e8d7f01891e9ab144c5d924f90540769491c23b9ef9645365c73f85dc35748a6 +size 633586654 diff --git a/2AA-1-large/train/NM-traj-state0.pdb b/2AA-1-large/train/NM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c288375424f994b23562ef7c7473f78230d04038 --- /dev/null +++ b/2AA-1-large/train/NM-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.836 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.643 1.448 -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 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 OXT MET A 2 9.441 5.326 0.055 1.00 0.00 O +TER 35 MET A 2 +END diff --git a/2AA-1-large/train/NN-traj-arrays.npz b/2AA-1-large/train/NN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..87aefd2778060e3dbe668213d5c256c061bc4fcb --- /dev/null +++ b/2AA-1-large/train/NN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1dcfaba7718b80b708062c4c7adf015f3d111c685753984330e7ac1f97b7aba4 +size 578207225 diff --git a/2AA-1-large/train/NN-traj-state0.pdb b/2AA-1-large/train/NN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d016c896d8d859fb73df365626a77f8a13139a7f --- /dev/null +++ b/2AA-1-large/train/NN-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.447 -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 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 OXT ASN A 2 9.438 5.336 0.066 1.00 0.00 O +TER 32 ASN A 2 +END diff --git a/2AA-1-large/train/NP-traj-arrays.npz b/2AA-1-large/train/NP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2b4c1d88ce36584614b2f643689b9e8e6b172193 --- /dev/null +++ b/2AA-1-large/train/NP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b8b55d39b3d0bba6b955e21ca3f3817b219c8b1594a5ba9ae7b3911f47051c7c +size 577158577 diff --git a/2AA-1-large/train/NP-traj-state0.pdb b/2AA-1-large/train/NP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..df4406e338f634fb20cf18ad4e7a42b6201beafd --- /dev/null +++ b/2AA-1-large/train/NP-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.290 2.170 -0.071 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.473 0.685 -0.194 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 OXT PRO A 2 9.443 3.182 1.321 1.00 0.00 O +TER 32 PRO A 2 +END diff --git a/2AA-1-large/train/NR-traj-arrays.npz b/2AA-1-large/train/NR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0bc7224a45905c32ecfaf7834a5759e12bd3cc1d --- /dev/null +++ b/2AA-1-large/train/NR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6b8bf11b68a668f55b6f0aa3002eef53ed7448db2c7d6fd48e5f71da57db131b +size 747197500 diff --git a/2AA-1-large/train/NR-traj-state0.pdb b/2AA-1-large/train/NR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e55b0ad230b72892d354f5ebda6afda50ab55c9 --- /dev/null +++ b/2AA-1-large/train/NR-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.305 0.835 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.643 1.447 -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 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 OXT ARG A 2 9.440 5.328 0.060 1.00 0.00 O +TER 42 ARG A 2 +END diff --git a/2AA-1-large/train/NS-traj-arrays.npz b/2AA-1-large/train/NS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..43dc9e9c2e6484d013bbc4086d2a32bc960c2628 --- /dev/null +++ b/2AA-1-large/train/NS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8afd592b7e8ad3e70d70dad83a58702bb7f327e0026c2d6e17f0558003be51c5 +size 522841699 diff --git a/2AA-1-large/train/NS-traj-state0.pdb b/2AA-1-large/train/NS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d07784f31b10d557d270f35391efd3e85a2198f1 --- /dev/null +++ b/2AA-1-large/train/NS-traj-state0.pdb @@ -0,0 +1,31 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.494 1.307 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 OXT SER A 2 9.441 5.324 0.045 1.00 0.00 O +TER 29 SER A 2 +END diff --git a/2AA-1-large/train/QA-traj-arrays.npz b/2AA-1-large/train/QA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ddc3bd2662238826dd19eefb3be1cbcfd2d10622 --- /dev/null +++ b/2AA-1-large/train/QA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dcb1828968acbdfc6ab4024cb847ddfa3243f0b70c025a7d93535e26fac74cc9 +size 550294512 diff --git a/2AA-1-large/train/QA-traj-state0.pdb b/2AA-1-large/train/QA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fce648c4e2a105bbbde6e4959c63d888c51967a7 --- /dev/null +++ b/2AA-1-large/train/QA-traj-state0.pdb @@ -0,0 +1,33 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-10 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.648 1.446 -0.992 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.490 1.304 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 OXT ALA A 2 9.443 5.309 0.005 1.00 0.00 O +TER 31 ALA A 2 +END diff --git a/2AA-1-large/train/QD-traj-arrays.npz b/2AA-1-large/train/QD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1f987ea8fb4c2a6c6e3a927a41d30e785e9b0a35 --- /dev/null +++ b/2AA-1-large/train/QD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:192075c61b87af3e0bb5869ac04a5dceee03ed74939b3cb356a4e1f4273b9372 +size 596094378 diff --git a/2AA-1-large/train/QD-traj-state0.pdb b/2AA-1-large/train/QD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..abaff8f6feae1797a5ef61887e8f77b005e7da98 --- /dev/null +++ b/2AA-1-large/train/QD-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.305 0.832 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.648 1.443 -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 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 OXT ASP A 2 9.437 5.331 0.095 1.00 0.00 O +TER 33 ASP A 2 +END diff --git a/2AA-1-large/train/QE-traj-arrays.npz b/2AA-1-large/train/QE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ef91253b7a59fa60823a397fe1fd442e1183389f --- /dev/null +++ b/2AA-1-large/train/QE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7ff5a7cda87a5f92aa5f1ef07f11c5a8178ce6d39484a775edf12cd69e524b09 +size 651664230 diff --git a/2AA-1-large/train/QE-traj-state0.pdb b/2AA-1-large/train/QE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..073ba3a178e371a291b7ff9e8288eeeb9996b9cf --- /dev/null +++ b/2AA-1-large/train/QE-traj-state0.pdb @@ -0,0 +1,38 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.305 0.833 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.648 1.446 -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 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 OXT GLU A 2 9.440 5.327 0.058 1.00 0.00 O +TER 36 GLU A 2 +END diff --git a/2AA-1-large/train/QH-traj-arrays.npz b/2AA-1-large/train/QH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1fda8a33798fce975996e9aa8b7e9e39dd335cd4 --- /dev/null +++ b/2AA-1-large/train/QH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8acf1fe5315bfc1b7a5af818b40795c4fd9dd82431ff397fa1d88a6d0f21569d +size 688285944 diff --git a/2AA-1-large/train/QH-traj-state0.pdb b/2AA-1-large/train/QH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1a2de04e81b98bb15eeb40ab88f5a0a397e8ac43 --- /dev/null +++ b/2AA-1-large/train/QH-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.445 -0.986 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.496 1.304 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 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 OXT HIS A 2 9.437 5.328 0.077 1.00 0.00 O +TER 38 HIS A 2 +END diff --git a/2AA-1-large/train/QI-traj-arrays.npz b/2AA-1-large/train/QI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..562d1125411c1574df1e41b70ad6fba7c9e98960 --- /dev/null +++ b/2AA-1-large/train/QI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:792a6aa7bd76789cc0c00bf386871b8a3e1da0125767a5619807b47cc6672874 +size 710236336 diff --git a/2AA-1-large/train/QI-traj-state0.pdb b/2AA-1-large/train/QI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a92591774c525029fc5b4226e61e29e5e74b3997 --- /dev/null +++ b/2AA-1-large/train/QI-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.495 1.303 0.837 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.639 1.442 -0.985 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 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 OXT ILE A 2 9.441 5.328 0.062 1.00 0.00 O +TER 40 ILE A 2 +END diff --git a/2AA-1-large/train/QK-traj-arrays.npz b/2AA-1-large/train/QK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a8e70ea6579d3e8f31548f000a99e5722b657e6d --- /dev/null +++ b/2AA-1-large/train/QK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2944b35aebfb3f22149f311d89b79f75a465de175d04d4f54967dc010e311108 +size 780236216 diff --git a/2AA-1-large/train/QK-traj-state0.pdb b/2AA-1-large/train/QK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..31c46b3f9627595c969eea3a392f21c3d08cb56d --- /dev/null +++ b/2AA-1-large/train/QK-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-09 +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 2.644 1.449 -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 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 OXT LYS A 2 9.441 5.325 0.054 1.00 0.00 O +TER 43 LYS A 2 +END diff --git a/2AA-1-large/train/QL-traj-arrays.npz b/2AA-1-large/train/QL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7ba7b4d914df1bbd38e5b1cccc27be017d7e8c82 --- /dev/null +++ b/2AA-1-large/train/QL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:99eebf92548b631cdec96450401a89794574fca5579a297f05051707e0a73bde +size 724622003 diff --git a/2AA-1-large/train/QL-traj-state0.pdb b/2AA-1-large/train/QL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4dfa6eebeb6b232f1c071285c9be01fe0d335a1f --- /dev/null +++ b/2AA-1-large/train/QL-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.303 0.836 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.640 1.444 -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 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 OXT LEU A 2 9.440 5.337 0.047 1.00 0.00 O +TER 40 LEU A 2 +END diff --git a/2AA-1-large/train/QN-traj-arrays.npz b/2AA-1-large/train/QN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..25125f83a7c1e827c28a38d1b3790d210b3d169e --- /dev/null +++ b/2AA-1-large/train/QN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b2525871a160141c33c7b3b9128f45d426d8d099da24b555e3392174374c3df +size 632966437 diff --git a/2AA-1-large/train/QN-traj-state0.pdb b/2AA-1-large/train/QN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0dffdbed42f2fc8d04ebd348221ef7fec8126510 --- /dev/null +++ b/2AA-1-large/train/QN-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.443 -0.989 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.493 1.300 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 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 OXT ASN A 2 9.439 5.334 0.061 1.00 0.00 O +TER 35 ASN A 2 +END diff --git a/2AA-1-large/train/QP-traj-arrays.npz b/2AA-1-large/train/QP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6aa0479200ba8115b1dac59e43de34f6d720f2c3 --- /dev/null +++ b/2AA-1-large/train/QP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b77e65240ecec749b9b61d6a0b58cce0a63f092331b2c3b13882b96a67c88684 +size 631994871 diff --git a/2AA-1-large/train/QP-traj-state0.pdb b/2AA-1-large/train/QP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d4e2ee165dad9cddb59caf1e5e0a1a2ebd1a28e5 --- /dev/null +++ b/2AA-1-large/train/QP-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.298 0.828 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.650 1.440 -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 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 OXT PRO A 2 9.443 3.182 1.320 1.00 0.00 O +TER 35 PRO A 2 +END diff --git a/2AA-1-large/train/QR-traj-arrays.npz b/2AA-1-large/train/QR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6bd0c1468c40ab7570153fc25fa6bf786abf38a8 --- /dev/null +++ b/2AA-1-large/train/QR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb005d8f734d631cc89943d50f6b17656ed9774ab2d520ff81c52e300c8987b5 +size 817335858 diff --git a/2AA-1-large/train/QR-traj-state0.pdb b/2AA-1-large/train/QR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e74dd12c6c0381a52cdd16a72ff01310c7ce6908 --- /dev/null +++ b/2AA-1-large/train/QR-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.299 0.833 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.641 1.444 -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 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 OXT ARG A 2 9.440 5.325 0.055 1.00 0.00 O +TER 45 ARG A 2 +END diff --git a/2AA-1-large/train/QS-traj-arrays.npz b/2AA-1-large/train/QS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..84725be59aef13f397d823562e98393c7a0d69b6 --- /dev/null +++ b/2AA-1-large/train/QS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1cd1d678f6c3db73e26743c0e79b53107bac2ca44087711b4cb4d8a175a76b5b +size 577529059 diff --git a/2AA-1-large/train/QS-traj-state0.pdb b/2AA-1-large/train/QS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fa5e1fa7daa6484f7bf0dbf9ce336cc7413afece --- /dev/null +++ b/2AA-1-large/train/QS-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.659 1.446 -0.999 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.479 1.306 0.821 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 OXT SER A 2 9.442 5.322 0.040 1.00 0.00 O +TER 32 SER A 2 +END diff --git a/2AA-1-large/train/QT-traj-arrays.npz b/2AA-1-large/train/QT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..010093068cb0a41df8c842fb32645d8c66c083da --- /dev/null +++ b/2AA-1-large/train/QT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d402b1f7b679024fac34fd9adca713e7507170e668cdbcb3ae9d87e58b75bb4e +size 632643200 diff --git a/2AA-1-large/train/QT-traj-state0.pdb b/2AA-1-large/train/QT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d8fd2b8719e22abe7ba67b02a88213ad444b7213 --- /dev/null +++ b/2AA-1-large/train/QT-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.503 1.306 0.845 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.626 1.447 -0.976 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 OXT THR A 2 9.443 5.319 0.025 1.00 0.00 O +TER 35 THR A 2 +END diff --git a/2AA-1-large/train/QV-traj-arrays.npz b/2AA-1-large/train/QV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6441d6755ac3b0592d17ec7c714dbbd19aeb2d33 --- /dev/null +++ b/2AA-1-large/train/QV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1a4df0776fe0afc02a22483b0318b3e8341081353fdb2b8761238b6391301898 +size 656043816 diff --git a/2AA-1-large/train/QV-traj-state0.pdb b/2AA-1-large/train/QV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..93104c4c75b06c0ce3d0e46d3344bab8525ccbae --- /dev/null +++ b/2AA-1-large/train/QV-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.441 -0.986 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.495 1.302 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 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 OXT VAL A 2 9.441 5.326 0.054 1.00 0.00 O +TER 37 VAL A 2 +END diff --git a/2AA-1-large/train/QY-traj-arrays.npz b/2AA-1-large/train/QY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4930db253f866b5dcdcc51c1817d309f45e42df0 --- /dev/null +++ b/2AA-1-large/train/QY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:27ea20ef4c64874c08c1dd753d421b7d33f162cda91a0d9ba3aa7e0dbc7e2af4 +size 761753217 diff --git a/2AA-1-large/train/QY-traj-state0.pdb b/2AA-1-large/train/QY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ab49d70d76386b9e8b43d5953625f6769a687a7f --- /dev/null +++ b/2AA-1-large/train/QY-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.648 1.443 -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 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 OXT TYR A 2 9.437 5.335 0.065 1.00 0.00 O +TER 42 TYR A 2 +END diff --git a/2AA-1-large/train/RG-traj-arrays.npz b/2AA-1-large/train/RG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a43e33ab0643d21ba261a03709ff210c2eeb51d9 --- /dev/null +++ b/2AA-1-large/train/RG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:555ebb26c400dc3f41908cdadfa02be8b7fc28041e068d9739929edfc2449d49 +size 631666188 diff --git a/2AA-1-large/train/RG-traj-state0.pdb b/2AA-1-large/train/RG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..31e856e0faebf14294a25320f00678de8af082ee --- /dev/null +++ b/2AA-1-large/train/RG-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.302 0.830 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.656 1.442 -0.997 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 OXT GLY A 2 9.425 5.311 -0.026 1.00 0.00 O +TER 35 GLY A 2 +END diff --git a/2AA-1-large/train/RI-traj-arrays.npz b/2AA-1-large/train/RI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..13095d177cbd8a5ccab70ffaf1332cdac927c224 --- /dev/null +++ b/2AA-1-large/train/RI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f0a3262e4126e5c9c367d45da22ad70f9d16cb273bc66807511f4d782c221849 +size 852358617 diff --git a/2AA-1-large/train/RI-traj-state0.pdb b/2AA-1-large/train/RI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fdecb90e260f6f0dd21a9c5b5f1c8313f0f9b33b --- /dev/null +++ b/2AA-1-large/train/RI-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.302 0.835 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.641 1.439 -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 OXT ILE A 2 9.441 5.327 0.057 1.00 0.00 O +TER 47 ILE A 2 +END diff --git a/2AA-1-large/train/RM-traj-arrays.npz b/2AA-1-large/train/RM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f084039d98dd44d0892845dc225e30b1f9068f8c --- /dev/null +++ b/2AA-1-large/train/RM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:67ba79b1b87bc26d52b7113978448e67ebd4e3b344e81cf0c8ce8bdbca6a36ab +size 816115983 diff --git a/2AA-1-large/train/RM-traj-state0.pdb b/2AA-1-large/train/RM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..acafb9d22a0155200c5edd2288910eb35a0b9dcf --- /dev/null +++ b/2AA-1-large/train/RM-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.646 1.449 -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 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 OXT MET A 2 9.441 5.323 0.045 1.00 0.00 O +TER 45 MET A 2 +END diff --git a/2AA-1-large/train/RN-traj-arrays.npz b/2AA-1-large/train/RN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d090a0a247c6c8c90175cf7b27725d75498a27ee --- /dev/null +++ b/2AA-1-large/train/RN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c210264bd1b738ff7c5c50584ab8f151c3bb7ecbe60ef87ac0db70374e8193d5 +size 760803279 diff --git a/2AA-1-large/train/RN-traj-state0.pdb b/2AA-1-large/train/RN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0935144e28a787c56260cc03de645f92f382f0b9 --- /dev/null +++ b/2AA-1-large/train/RN-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-09 +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 1.443 -0.988 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.493 1.303 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 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 OXT ASN A 2 9.439 5.333 0.056 1.00 0.00 O +TER 42 ASN A 2 +END diff --git a/2AA-1-large/train/RR-traj-arrays.npz b/2AA-1-large/train/RR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0730fc758a0acea9d60721bd70769fd524df146b --- /dev/null +++ b/2AA-1-large/train/RR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb3d52d9d004a880f6983ff9f45318c8a3b56fe5283a88e29da4654dc7cea2a7 +size 945036468 diff --git a/2AA-1-large/train/RR-traj-state0.pdb b/2AA-1-large/train/RR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ce458194c9210e9a4868fb2a4f49d785e1eb8551 --- /dev/null +++ b/2AA-1-large/train/RR-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.443 -0.989 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.493 1.302 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 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 OXT ARG A 2 9.475 5.213 0.041 1.00 0.00 O +TER 52 ARG A 2 +END diff --git a/2AA-1-large/train/RS-traj-arrays.npz b/2AA-1-large/train/RS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4cad765a3020b3cd80fa93f7f48c5c002c06a762 --- /dev/null +++ b/2AA-1-large/train/RS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:165142ede21a9c1c0697a613f668419a15e4fbcf89cb9ea15cdbb4991a1755c6 +size 705283623 diff --git a/2AA-1-large/train/RS-traj-state0.pdb b/2AA-1-large/train/RS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1c7c1203ec1d78481392d9ec0c624034a92f4d51 --- /dev/null +++ b/2AA-1-large/train/RS-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.444 -0.992 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.489 1.300 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 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 OXT SER A 2 9.442 5.321 0.035 1.00 0.00 O +TER 39 SER A 2 +END diff --git a/2AA-1-large/train/RW-traj-arrays.npz b/2AA-1-large/train/RW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9ded937db10746f85ae97cdb675f3924e8f82b7a --- /dev/null +++ b/2AA-1-large/train/RW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b62b6317f541e035d98535b495fc890501901a80f5d6fa85fa84f761da645040 +size 925297505 diff --git a/2AA-1-large/train/RW-traj-state0.pdb b/2AA-1-large/train/RW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2f8da0bc3d3b2d1fc84ee557f59fc2a3e6b083ed --- /dev/null +++ b/2AA-1-large/train/RW-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.492 1.302 0.833 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.650 1.447 -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 TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 36 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 37 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 38 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 39 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 40 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 41 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 42 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 43 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 44 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 45 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 46 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 47 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 48 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 49 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 50 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 51 OXT TRP A 2 9.465 5.227 0.014 1.00 0.00 O +TER 52 TRP A 2 +END diff --git a/2AA-1-large/train/SC-traj-arrays.npz b/2AA-1-large/train/SC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..448b5a77cba134e0448b3b840a8c751fc1e668c1 --- /dev/null +++ b/2AA-1-large/train/SC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b10bbcae9914ec1a897006be6b62566ddc208c703bb380c366ebc73894057d9d +size 468254362 diff --git a/2AA-1-large/train/SC-traj-state0.pdb b/2AA-1-large/train/SC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..99437f78a0b13f95577fa9911e23b295aa4976d3 --- /dev/null +++ b/2AA-1-large/train/SC-traj-state0.pdb @@ -0,0 +1,28 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.448 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.495 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 OXT CYS A 2 9.441 5.318 0.051 1.00 0.00 O +TER 26 CYS A 2 +END diff --git a/2AA-1-large/train/SE-traj-arrays.npz b/2AA-1-large/train/SE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..44344b77f90b3198fa16e77e699f450a6f892837 --- /dev/null +++ b/2AA-1-large/train/SE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:18b723a667cf23ca2bc0f2e8e3a3f46b21cf27332edf5689a47deeecbc4fbad5 +size 531105122 diff --git a/2AA-1-large/train/SE-traj-state0.pdb b/2AA-1-large/train/SE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3016a7a555cd115c6ffff5533b01ddeaa32e3d59 --- /dev/null +++ b/2AA-1-large/train/SE-traj-state0.pdb @@ -0,0 +1,32 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.316 0.836 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 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 OXT GLU A 2 9.440 5.326 0.073 1.00 0.00 O +TER 30 GLU A 2 +END diff --git a/2AA-1-large/train/SF-traj-arrays.npz b/2AA-1-large/train/SF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c8ac927aca81c112d630c556df795fceda2ab56b --- /dev/null +++ b/2AA-1-large/train/SF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cb49be2da02f0ba6663b1c1d09f887874309bba0917f0cd8b8af637a604205fd +size 633679218 diff --git a/2AA-1-large/train/SF-traj-state0.pdb b/2AA-1-large/train/SF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..abc1772149eb9828ef34c8a1db4cba322623e4ee --- /dev/null +++ b/2AA-1-large/train/SF-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.497 1.311 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 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 OXT PHE A 2 9.436 5.330 0.087 1.00 0.00 O +TER 35 PHE A 2 +END diff --git a/2AA-1-large/train/SG-traj-arrays.npz b/2AA-1-large/train/SG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3e5e65c4aae4bdf0019318cb73aef023bad4fa6d --- /dev/null +++ b/2AA-1-large/train/SG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb0c25815f62d289489925ead83904aff19ad3a63f7aedd416eb20751355e92f +size 394331580 diff --git a/2AA-1-large/train/SG-traj-state0.pdb b/2AA-1-large/train/SG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e89d02814a0f1e7efe83356728be6437694577cc --- /dev/null +++ b/2AA-1-large/train/SG-traj-state0.pdb @@ -0,0 +1,24 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.648 1.450 -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 OXT GLY A 2 9.425 5.311 -0.005 1.00 0.00 O +TER 22 GLY A 2 +END diff --git a/2AA-1-large/train/SH-traj-arrays.npz b/2AA-1-large/train/SH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2d9280c0b542edf963b0a47863080baa7f7d1944 --- /dev/null +++ b/2AA-1-large/train/SH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:20e73b30848608f918c25653fea20f12b31578dd21d3854c8cf9cbd889d7d7db +size 578492502 diff --git a/2AA-1-large/train/SH-traj-state0.pdb b/2AA-1-large/train/SH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2818c45cce2520ab721ebfbb930e4cb66d6976ad --- /dev/null +++ b/2AA-1-large/train/SH-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.493 1.311 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 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 OXT HIS A 2 9.436 5.328 0.093 1.00 0.00 O +TER 32 HIS A 2 +END diff --git a/2AA-1-large/train/SL-traj-arrays.npz b/2AA-1-large/train/SL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6e3013ebe3fa51c9bf6c0ac93ca9b1a44528229c --- /dev/null +++ b/2AA-1-large/train/SL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:38103e79c31c3f0aaa7fba1f8226fd0d3a53c57353687a4118a32483c097b925 +size 615005202 diff --git a/2AA-1-large/train/SL-traj-state0.pdb b/2AA-1-large/train/SL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bdffc916fb035c8e9c90ec6b1dfa2831c1f6d132 --- /dev/null +++ b/2AA-1-large/train/SL-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.642 1.448 -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 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 OXT LEU A 2 9.439 5.337 0.062 1.00 0.00 O +TER 34 LEU A 2 +END diff --git a/2AA-1-large/train/SN-traj-arrays.npz b/2AA-1-large/train/SN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..327a98ff193a49e25f3f7d7ecdb0ef18bc9f9332 --- /dev/null +++ b/2AA-1-large/train/SN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f8821c3b521058921772904a02c684612eb5af6c0138763ee0b12a3afa6b02f9 +size 523389105 diff --git a/2AA-1-large/train/SN-traj-state0.pdb b/2AA-1-large/train/SN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e62ed0b6fda1716cc83068b91f8b2949ab41e30 --- /dev/null +++ b/2AA-1-large/train/SN-traj-state0.pdb @@ -0,0 +1,31 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-09 +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 2.646 1.441 -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 OXT ASN A 2 9.438 5.333 0.077 1.00 0.00 O +TER 29 ASN A 2 +END diff --git a/2AA-1-large/train/SP-traj-arrays.npz b/2AA-1-large/train/SP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f4f4cf5f1d7c7272c4bd92b6a4399588ec47e27f --- /dev/null +++ b/2AA-1-large/train/SP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4e63851cca3181f2835c570442e90f85f05120fcdf773799e8e22a2e6ad97391 +size 522503917 diff --git a/2AA-1-large/train/SP-traj-state0.pdb b/2AA-1-large/train/SP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b2df4e10baba5315de3e0148e5a724f7789dd6f9 --- /dev/null +++ b/2AA-1-large/train/SP-traj-state0.pdb @@ -0,0 +1,31 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.441 -0.990 1.00 0.00 H +ATOM 3 H3 SER A 1 2.491 1.307 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 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 OXT PRO A 2 9.443 3.186 1.322 1.00 0.00 O +TER 29 PRO A 2 +END diff --git a/2AA-1-large/train/SR-traj-arrays.npz b/2AA-1-large/train/SR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5164d22ca42a22a31aeb234986bf7a6aa4e072dd --- /dev/null +++ b/2AA-1-large/train/SR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d835310a2cd524ef66512fff2c92d640b861da68c7df23740b602a45559d2ccd +size 707496366 diff --git a/2AA-1-large/train/SR-traj-state0.pdb b/2AA-1-large/train/SR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9331f35b42a823e056974d1bc1c60c2f70450c66 --- /dev/null +++ b/2AA-1-large/train/SR-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.313 0.838 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 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 OXT ARG A 2 9.440 5.325 0.070 1.00 0.00 O +TER 39 ARG A 2 +END diff --git a/2AA-1-large/train/SS-traj-arrays.npz b/2AA-1-large/train/SS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3111f8d58fdd2122de6a6cb8bc75da4d254ca1a6 --- /dev/null +++ b/2AA-1-large/train/SS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6a79b3ee1ebd65f7d2a4972642a5c6dd488d5c592dfc8fa1b684462098c8104b +size 468081895 diff --git a/2AA-1-large/train/SS-traj-state0.pdb b/2AA-1-large/train/SS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4e4a48da8b26ad4c687d5b00ff12dc71d3fc7297 --- /dev/null +++ b/2AA-1-large/train/SS-traj-state0.pdb @@ -0,0 +1,28 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.450 -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 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 OXT SER A 2 9.441 5.322 0.055 1.00 0.00 O +TER 26 SER A 2 +END diff --git a/2AA-1-large/train/SV-traj-arrays.npz b/2AA-1-large/train/SV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ca85a2a1094c2a3a8b682952f688ea966ee6c48b --- /dev/null +++ b/2AA-1-large/train/SV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:361d7dea568f6023b072780aa2ecbf12698a60111d5a23f3be3c2e6ec099c963 +size 559904477 diff --git a/2AA-1-large/train/SV-traj-state0.pdb b/2AA-1-large/train/SV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..94da8c88be1e13d651abe1a905617c569bdcdf50 --- /dev/null +++ b/2AA-1-large/train/SV-traj-state0.pdb @@ -0,0 +1,33 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.313 0.841 1.00 0.00 H +ATOM 3 H3 SER A 1 2.638 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 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 OXT VAL A 2 9.441 5.325 0.069 1.00 0.00 O +TER 31 VAL A 2 +END diff --git a/2AA-1-large/train/TC-traj-arrays.npz b/2AA-1-large/train/TC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..804884d4e88ec3ef405549eee4c4ee19d57bc14f --- /dev/null +++ b/2AA-1-large/train/TC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a62719edeb3e64b2cc31016990968f86eec67ad7bbede1a1e6692072be831036 +size 523204154 diff --git a/2AA-1-large/train/TC-traj-state0.pdb b/2AA-1-large/train/TC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e043bf480f8e7ee2c7f05d6a0e05d8277da6a71 --- /dev/null +++ b/2AA-1-large/train/TC-traj-state0.pdb @@ -0,0 +1,31 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.685 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 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 OXT CYS A 2 9.441 5.317 0.055 1.00 0.00 O +TER 29 CYS A 2 +END diff --git a/2AA-1-large/train/TL-traj-arrays.npz b/2AA-1-large/train/TL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..390b5e0797f0572f76fa2341a09922c2a0807c37 --- /dev/null +++ b/2AA-1-large/train/TL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a8b775d0af03253c13bee3d5a0848d5751adf495ba11dc6c375b4e3c00a7ea63 +size 670105704 diff --git a/2AA-1-large/train/TL-traj-state0.pdb b/2AA-1-large/train/TL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..16953c4160d49827a80c7a2b09f1d98856db8b9f --- /dev/null +++ b/2AA-1-large/train/TL-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.454 -1.015 1.00 0.00 H +ATOM 3 H3 THR A 1 2.533 1.114 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 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 OXT LEU A 2 9.439 5.336 0.066 1.00 0.00 O +TER 37 LEU A 2 +END diff --git a/2AA-1-large/train/TN-traj-arrays.npz b/2AA-1-large/train/TN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c53b58279e1328666d1350f2bdeae8fb2436dda0 --- /dev/null +++ b/2AA-1-large/train/TN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2712f11d3076466503bb20ec1a91adad3195a27a739d461655e633f7b7017bff +size 578365721 diff --git a/2AA-1-large/train/TN-traj-state0.pdb b/2AA-1-large/train/TN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8e2eac0444c90cc4f41ceb1156d9008d29641985 --- /dev/null +++ b/2AA-1-large/train/TN-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.685 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 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 OXT ASN A 2 9.437 5.332 0.080 1.00 0.00 O +TER 32 ASN A 2 +END diff --git a/2AA-1-large/train/TQ-traj-arrays.npz b/2AA-1-large/train/TQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7fbe75b3760989a0131d5eb0bc9b2c1b26e6ec8f --- /dev/null +++ b/2AA-1-large/train/TQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:947c96c983ef83d345308771a71de66e5dbae9e42f78aa348f3cedf7e6c113bc +size 633704668 diff --git a/2AA-1-large/train/TQ-traj-state0.pdb b/2AA-1-large/train/TQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e2ec27e86ba4dd3fc1c669d0f5c4bd3d1409691 --- /dev/null +++ b/2AA-1-large/train/TQ-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.456 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.530 1.114 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 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 OXT GLN A 2 9.439 5.325 0.076 1.00 0.00 O +TER 35 GLN A 2 +END diff --git a/2AA-1-large/train/TV-traj-arrays.npz b/2AA-1-large/train/TV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..98ab65fc6540c303fa15e9da8e06ff1acb205b47 --- /dev/null +++ b/2AA-1-large/train/TV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0be44df55b1c3b3536b1e0673294106d75dd5553489c827828f0f383a9721eb5 +size 614849695 diff --git a/2AA-1-large/train/TV-traj-state0.pdb b/2AA-1-large/train/TV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dbafd332f8bf60b3975232dac69be62e42562617 --- /dev/null +++ b/2AA-1-large/train/TV-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.113 0.799 1.00 0.00 H +ATOM 3 H3 THR A 1 2.672 1.454 -1.009 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 OXT VAL A 2 9.440 5.325 0.073 1.00 0.00 O +TER 34 VAL A 2 +END diff --git a/2AA-1-large/train/VA-traj-arrays.npz b/2AA-1-large/train/VA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e4597a4067d9e144e207508b4cf4e92b1ff44303 --- /dev/null +++ b/2AA-1-large/train/VA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9648100e5f6cb7e7a322f1ec427c70f4f0941971660ce45978f870e0f6563d6a +size 541097376 diff --git a/2AA-1-large/train/VA-traj-state0.pdb b/2AA-1-large/train/VA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8106cc52bf1f7fa9751212ee096c83251a6267cf --- /dev/null +++ b/2AA-1-large/train/VA-traj-state0.pdb @@ -0,0 +1,32 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.785 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 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 OXT ALA A 2 9.443 5.309 0.019 1.00 0.00 O +TER 30 ALA A 2 +END diff --git a/2AA-1-large/train/VC-traj-arrays.npz b/2AA-1-large/train/VC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fa87d0f9fa236b59e1fb2223ab9a7f0b0f16963b --- /dev/null +++ b/2AA-1-large/train/VC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a131f6cadd29f116d3001fa8a3ee8cf398e1e103386d9400790dedef2230c84 +size 560001281 diff --git a/2AA-1-large/train/VC-traj-state0.pdb b/2AA-1-large/train/VC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..505668b9b26c85c5d9dfe098214dc6e6d56ccca2 --- /dev/null +++ b/2AA-1-large/train/VC-traj-state0.pdb @@ -0,0 +1,33 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.785 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 OXT CYS A 2 9.441 5.318 0.050 1.00 0.00 O +TER 31 CYS A 2 +END diff --git a/2AA-1-large/train/VD-traj-arrays.npz b/2AA-1-large/train/VD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..27daebda85adf31ce51242bb9ca7d5f3af141266 --- /dev/null +++ b/2AA-1-large/train/VD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:039513ca841d49c4b958556886917b47195236060b477d13c8fda2298ff8f6bf +size 566775004 diff --git a/2AA-1-large/train/VD-traj-state0.pdb b/2AA-1-large/train/VD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f73ab621632d0dc20f933f47e938b7d980e8dee --- /dev/null +++ b/2AA-1-large/train/VD-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.276 0.633 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 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 OXT ASP A 2 9.436 5.331 0.109 1.00 0.00 O +TER 32 ASP A 2 +END diff --git a/2AA-1-large/train/VE-traj-arrays.npz b/2AA-1-large/train/VE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3f0b25e1474532f6ee896ccce12df364f5d3e891 --- /dev/null +++ b/2AA-1-large/train/VE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f3dda94e0f53c5e25aa1fdd70c36244f14196a26e2ccece42591a14eadaccc0d +size 633795687 diff --git a/2AA-1-large/train/VE-traj-state0.pdb b/2AA-1-large/train/VE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..304721e82e61c81cf53b22e40a3cbb4719a56588 --- /dev/null +++ b/2AA-1-large/train/VE-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.461 -1.078 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 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 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 OXT GLU A 2 9.440 5.327 0.072 1.00 0.00 O +TER 35 GLU A 2 +END diff --git a/2AA-1-large/train/VH-traj-arrays.npz b/2AA-1-large/train/VH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..81e3a35732dc5d828904e839719f4c9693c367c3 --- /dev/null +++ b/2AA-1-large/train/VH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6776008381a4290a9d9293e9b41249839eac313c4d6b6ed8014c30e9a8c5b2b4 +size 656897218 diff --git a/2AA-1-large/train/VH-traj-state0.pdb b/2AA-1-large/train/VH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..767ec1f1e93b59c9bbc42e7fe501d6aa6b2d344c --- /dev/null +++ b/2AA-1-large/train/VH-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.461 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 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 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 OXT HIS A 2 9.436 5.328 0.091 1.00 0.00 O +TER 37 HIS A 2 +END diff --git a/2AA-1-large/train/VK-traj-arrays.npz b/2AA-1-large/train/VK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b1b54e0fb59da5b9df4bb6074c99941e89050f1a --- /dev/null +++ b/2AA-1-large/train/VK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6cd23695ebbb555c094510816fbf8807fb083f164ada179c2d8255a0ecc505da +size 746980772 diff --git a/2AA-1-large/train/VK-traj-state0.pdb b/2AA-1-large/train/VK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f88fb1e28e5741859c9f89ff76b0e41425f90d36 --- /dev/null +++ b/2AA-1-large/train/VK-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.463 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.272 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 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 OXT LYS A 2 9.440 5.325 0.068 1.00 0.00 O +TER 42 LYS A 2 +END diff --git a/2AA-1-large/train/VM-traj-arrays.npz b/2AA-1-large/train/VM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4fd54f06241d2572025d928d7a38ede3208dcd6a --- /dev/null +++ b/2AA-1-large/train/VM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:84f8feb93f7e904aa30186321f923dadffcbda8ba4fadbb339584315bd6c64a2 +size 670477217 diff --git a/2AA-1-large/train/VM-traj-state0.pdb b/2AA-1-large/train/VM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2767487df9f7772094163d1bdeab7b6693af20fc --- /dev/null +++ b/2AA-1-large/train/VM-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.275 0.629 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 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 OXT MET A 2 9.440 5.324 0.063 1.00 0.00 O +TER 37 MET A 2 +END diff --git a/2AA-1-large/train/VN-traj-arrays.npz b/2AA-1-large/train/VN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6f495e14e5aa1367d9b8e7ca2124d63fc13f6f2c --- /dev/null +++ b/2AA-1-large/train/VN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c69134c7847f02dfb6599950b2d6a8455841d1ab10c069931a93bc7451067039 +size 602943642 diff --git a/2AA-1-large/train/VN-traj-state0.pdb b/2AA-1-large/train/VN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4678239f91f829a095ac7b1900552f4d050de45c --- /dev/null +++ b/2AA-1-large/train/VN-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.459 -1.080 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.275 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 OXT ASN A 2 9.438 5.334 0.075 1.00 0.00 O +TER 34 ASN A 2 +END diff --git a/2AA-1-large/train/VR-traj-arrays.npz b/2AA-1-large/train/VR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e691dc84a2851e37180b4220764552139a18253a --- /dev/null +++ b/2AA-1-large/train/VR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dab63c8434921f475e0bc856c3f66c0ea03e6b73c41872de43d137e8979aaf8e +size 799294851 diff --git a/2AA-1-large/train/VR-traj-state0.pdb b/2AA-1-large/train/VR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c89c284dc0ebb9d11e9334ae2823c6fdcfdd202a --- /dev/null +++ b/2AA-1-large/train/VR-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.783 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 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 OXT ARG A 2 9.440 5.325 0.069 1.00 0.00 O +TER 44 ARG A 2 +END diff --git a/2AA-1-large/train/VS-traj-arrays.npz b/2AA-1-large/train/VS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ee2201160f48c84e56a5703ac9f27976d57be031 --- /dev/null +++ b/2AA-1-large/train/VS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:43c1570f5591048b901fc3c3b0dcda4f389f4162593dec26baa59127205f7d36 +size 548492250 diff --git a/2AA-1-large/train/VS-traj-state0.pdb b/2AA-1-large/train/VS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..120aecb9c982922390773bf0a8099aee205a4c2a --- /dev/null +++ b/2AA-1-large/train/VS-traj-state0.pdb @@ -0,0 +1,33 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.461 -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 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 OXT SER A 2 9.441 5.322 0.053 1.00 0.00 O +TER 31 SER A 2 +END diff --git a/2AA-1-large/train/VT-traj-arrays.npz b/2AA-1-large/train/VT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f648e91562a1be96182d9ecdf4db8bc2ee57297f --- /dev/null +++ b/2AA-1-large/train/VT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fc9ac2437d28339be3fbc3b558b2be4180ce0a6ce728b2b10d520c1576fed36b +size 614970810 diff --git a/2AA-1-large/train/VT-traj-state0.pdb b/2AA-1-large/train/VT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..35aca234dddd5d8e3ac8eb9da4120df5de2ebbe4 --- /dev/null +++ b/2AA-1-large/train/VT-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.272 0.636 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.772 1.466 -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 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 OXT THR A 2 9.443 5.319 0.038 1.00 0.00 O +TER 34 THR A 2 +END diff --git a/2AA-1-large/train/VW-traj-arrays.npz b/2AA-1-large/train/VW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9d5ec669f0c59c0b9f5a486d08231009cc3cd6c3 --- /dev/null +++ b/2AA-1-large/train/VW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e5af3b80e3235662843fd8378ea4a2492331d852f4cef35f6ea5ae49ccb5e82c +size 798631902 diff --git a/2AA-1-large/train/VW-traj-state0.pdb b/2AA-1-large/train/VW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a7ff4f00fa2bede506cd7563cb8d155aeac98b08 --- /dev/null +++ b/2AA-1-large/train/VW-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.785 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 TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 27 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 28 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 29 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 30 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 31 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 32 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 33 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 34 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 35 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 36 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 37 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 38 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 39 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 40 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 41 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 OXT TRP A 2 9.435 5.329 0.037 1.00 0.00 O +TER 44 TRP A 2 +END diff --git a/2AA-1-large/train/VY-traj-arrays.npz b/2AA-1-large/train/VY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1e5ab7c41986a72a50585a994028b2c0ddd0a368 --- /dev/null +++ b/2AA-1-large/train/VY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6aeea9acce0f9f24ab1b135c577d96c5bfa4a96110b2b0274825d45059173ad6 +size 743829376 diff --git a/2AA-1-large/train/VY-traj-state0.pdb b/2AA-1-large/train/VY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..60117697e536c5f526728627619a2f41d22ba494 --- /dev/null +++ b/2AA-1-large/train/VY-traj-state0.pdb @@ -0,0 +1,43 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-09 +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 1.279 0.630 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.786 1.458 -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 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 OXT TYR A 2 9.436 5.334 0.080 1.00 0.00 O +TER 41 TYR A 2 +END diff --git a/2AA-1-large/train/WA-traj-arrays.npz b/2AA-1-large/train/WA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0e4585de10dd911081d377806824831c48a53f29 --- /dev/null +++ b/2AA-1-large/train/WA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ff3dc4c07dfc7189ef4cac38601cc6dd0bd72e94879b50d9266cabab64b14350 +size 674144843 diff --git a/2AA-1-large/train/WA-traj-state0.pdb b/2AA-1-large/train/WA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b579aa8ef089ff49efac817b3ea8f80083f3b24d --- /dev/null +++ b/2AA-1-large/train/WA-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.633 1.435 -0.980 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.499 1.307 0.842 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 OXT ALA A 2 9.446 5.301 0.025 1.00 0.00 O +TER 38 ALA A 2 +END diff --git a/2AA-1-large/train/WD-traj-arrays.npz b/2AA-1-large/train/WD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c4d262ab67cf8d8cbaa9175bacfa817c8f740d24 --- /dev/null +++ b/2AA-1-large/train/WD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c731faabb6e40664efb463cf43955ed7610d316ebb3794c33d16d3038f177719 +size 724650175 diff --git a/2AA-1-large/train/WD-traj-state0.pdb b/2AA-1-large/train/WD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..652897da086a08a473e994ff7a853a9b633f4de1 --- /dev/null +++ b/2AA-1-large/train/WD-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-09 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.639 1.438 -0.985 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.499 1.302 0.840 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 OXT ASP A 2 9.439 5.325 0.114 1.00 0.00 O +TER 40 ASP A 2 +END diff --git a/2AA-1-large/train/WE-traj-arrays.npz b/2AA-1-large/train/WE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bee1277a3b8f07c5d6216f895634893d159b933a --- /dev/null +++ b/2AA-1-large/train/WE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c46683ed1445bc7d40e9eb0d1a6b3f97a87fb90a9d3f5fb5094fde1c86ea0871 +size 780135006 diff --git a/2AA-1-large/train/WE-traj-state0.pdb b/2AA-1-large/train/WE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..90d433f1fed7bbf9f5064a538b87e4aac892a19d --- /dev/null +++ b/2AA-1-large/train/WE-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.841 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.632 1.442 -0.980 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 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 OXT GLU A 2 9.476 5.211 0.065 1.00 0.00 O +TER 43 GLU A 2 +END diff --git a/2AA-1-large/train/WG-traj-arrays.npz b/2AA-1-large/train/WG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..78abcbcf3e9456811c86fad58b33634dc99ecaaf --- /dev/null +++ b/2AA-1-large/train/WG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d5c143087341cc8045312d3cbc8232e7b6cade879ad6723fc0efff693a6b64e6 +size 632527235 diff --git a/2AA-1-large/train/WG-traj-state0.pdb b/2AA-1-large/train/WG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..565ad503284b8eea413d1092e37b8a9625dfbef4 --- /dev/null +++ b/2AA-1-large/train/WG-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.434 -0.982 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.500 1.309 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 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 OXT GLY A 2 9.428 5.304 0.000 1.00 0.00 O +TER 35 GLY A 2 +END diff --git a/2AA-1-large/train/WK-traj-arrays.npz b/2AA-1-large/train/WK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..944bbb5400abf541282d2654fab4b13ee94b49e9 --- /dev/null +++ b/2AA-1-large/train/WK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5e71472e70e8c00a09588f01b0e4a020cc4dd46525d598128650530d6c484c8d +size 908962582 diff --git a/2AA-1-large/train/WK-traj-state0.pdb b/2AA-1-large/train/WK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e69c859b55bc35387b24a8db9e5b7974abe06745 --- /dev/null +++ b/2AA-1-large/train/WK-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.629 1.429 -0.977 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.501 1.306 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 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 OXT LYS A 2 9.476 5.210 0.062 1.00 0.00 O +TER 50 LYS A 2 +END diff --git a/2AA-1-large/train/WL-traj-arrays.npz b/2AA-1-large/train/WL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..49c6036fddedc0325c455975b614da46bf15dd9e --- /dev/null +++ b/2AA-1-large/train/WL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eee11620f709c5a4ef2c2492197415a658baafc3078ceb0d31be08266650536e +size 853239039 diff --git a/2AA-1-large/train/WL-traj-state0.pdb b/2AA-1-large/train/WL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7e38d91fb9c744d10951fe352c02bc24e9cc39f7 --- /dev/null +++ b/2AA-1-large/train/WL-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.434 -0.978 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.502 1.311 0.847 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 OXT LEU A 2 9.443 5.330 0.067 1.00 0.00 O +TER 47 LEU A 2 +END diff --git a/2AA-1-large/train/WM-traj-arrays.npz b/2AA-1-large/train/WM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f6fb64101c7bb970b0fbb8ca5a2f88346b979f6c --- /dev/null +++ b/2AA-1-large/train/WM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5606c30dabb717053b9942ec84b06c9c8bddcadbad6e328c76b1e9e13ddbcc40 +size 817003607 diff --git a/2AA-1-large/train/WM-traj-state0.pdb b/2AA-1-large/train/WM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1a0daafedcda75fc141be066ea6b1dff485acc9c --- /dev/null +++ b/2AA-1-large/train/WM-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.439 -0.978 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.502 1.303 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 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 OXT MET A 2 9.444 5.317 0.069 1.00 0.00 O +TER 45 MET A 2 +END diff --git a/2AA-1-large/train/WN-traj-arrays.npz b/2AA-1-large/train/WN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..71029462177761d376c4b0985d098dbe9ab6d465 --- /dev/null +++ b/2AA-1-large/train/WN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5ad19e883c556b42df323f24576c57ed74b067e74088a4d6f8a81dd6937ff075 +size 761509611 diff --git a/2AA-1-large/train/WN-traj-state0.pdb b/2AA-1-large/train/WN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a0371d7bacc1c433ce905a4a57060a59017cac20 --- /dev/null +++ b/2AA-1-large/train/WN-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.303 0.843 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.632 1.440 -0.980 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 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 OXT ASN A 2 9.441 5.327 0.081 1.00 0.00 O +TER 42 ASN A 2 +END diff --git a/2AA-1-large/train/WP-traj-arrays.npz b/2AA-1-large/train/WP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cb1937f8b22d6578ef2ca58a16baa60932ecc850 --- /dev/null +++ b/2AA-1-large/train/WP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fef7a60f3fbb274984e470b5c48a0710b553e67ae560f871e3dc228938cdf780 +size 760903575 diff --git a/2AA-1-large/train/WP-traj-state0.pdb b/2AA-1-large/train/WP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bee8f1f6f023358fe2b78e9a188c53e1f1914b4a --- /dev/null +++ b/2AA-1-large/train/WP-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.298 0.840 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.635 1.429 -0.982 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 OXT PRO A 2 9.444 3.172 1.323 1.00 0.00 O +TER 42 PRO A 2 +END diff --git a/2AA-1-large/train/WQ-traj-arrays.npz b/2AA-1-large/train/WQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bb45e1800a834b58b93ff62d02df8935d6c8748d --- /dev/null +++ b/2AA-1-large/train/WQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:26a3a98538c833ff5c283b606c4b9a605c89a9ba6b486cd5f011a40d69519c4a +size 816794437 diff --git a/2AA-1-large/train/WQ-traj-state0.pdb b/2AA-1-large/train/WQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..707cd0dc451495c36ab194228673108f6733a437 --- /dev/null +++ b/2AA-1-large/train/WQ-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.301 0.841 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.630 1.434 -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 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 OXT GLN A 2 9.476 5.211 0.065 1.00 0.00 O +TER 45 GLN A 2 +END diff --git a/2AA-1-large/train/WR-traj-arrays.npz b/2AA-1-large/train/WR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3abf49044ccf1bf24c376ba9f42eaf6f764d8f62 --- /dev/null +++ b/2AA-1-large/train/WR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:02b0437e4038fea19cf6cf4ced0fbc75a831c85684d396b9c4ec8e95bd8f662e +size 945913048 diff --git a/2AA-1-large/train/WR-traj-state0.pdb b/2AA-1-large/train/WR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d56dce05a2a41bb704a9e5095cbbab6886ecb9cc --- /dev/null +++ b/2AA-1-large/train/WR-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.309 0.843 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 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 OXT ARG A 2 9.476 5.211 0.063 1.00 0.00 O +TER 52 ARG A 2 +END diff --git a/2AA-1-large/train/WS-traj-arrays.npz b/2AA-1-large/train/WS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..214d0d818dd084db2fcb5c956445207d6a316d0f --- /dev/null +++ b/2AA-1-large/train/WS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:510bf829c8612d0fc29dc500d62cc9ba88f6000a1073f2b194eaa29818f4e31c +size 706309749 diff --git a/2AA-1-large/train/WS-traj-state0.pdb b/2AA-1-large/train/WS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..71f3f0a655fb820c09abff956f786e2a9388111c --- /dev/null +++ b/2AA-1-large/train/WS-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.498 1.304 0.840 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.634 1.435 -0.980 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 OXT SER A 2 9.444 5.315 0.059 1.00 0.00 O +TER 39 SER A 2 +END diff --git a/2AA-1-large/train/WV-traj-arrays.npz b/2AA-1-large/train/WV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f0447a882efe4785d0c8448c4d30cf8d106d3888 --- /dev/null +++ b/2AA-1-large/train/WV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:95363ef83bbe8a4c1c13255b2ee5c4718bbc324718a335e81d74cdc620e24261 +size 798182025 diff --git a/2AA-1-large/train/WV-traj-state0.pdb b/2AA-1-large/train/WV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..075dc4687aa03678e4f8a8f4b2bcbbe7483d3351 --- /dev/null +++ b/2AA-1-large/train/WV-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.305 0.844 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.627 1.435 -0.975 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 OXT VAL A 2 9.444 5.318 0.074 1.00 0.00 O +TER 44 VAL A 2 +END diff --git a/2AA-1-large/train/WW-traj-arrays.npz b/2AA-1-large/train/WW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b3cf664158a60625cff0868876d2f63f1bb3135f --- /dev/null +++ b/2AA-1-large/train/WW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3ceaab910cf9704e5beb852a6180c437e71c578c6a1a84b8e416de455e7f3d61 +size 944761247 diff --git a/2AA-1-large/train/WW-traj-state0.pdb b/2AA-1-large/train/WW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9fc892222d61fab38dfb5942f45ca27d55bb393b --- /dev/null +++ b/2AA-1-large/train/WW-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.633 1.446 -0.981 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.496 1.301 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 TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 36 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 37 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 38 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 39 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 40 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 41 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 42 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 43 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 44 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 45 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 46 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 47 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 48 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 49 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 50 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 51 OXT TRP A 2 9.467 5.225 0.039 1.00 0.00 O +TER 52 TRP A 2 +END diff --git a/2AA-1-large/train/YC-traj-arrays.npz b/2AA-1-large/train/YC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..738ab98993549fbddea7b58dd9675a33ce6491e4 --- /dev/null +++ b/2AA-1-large/train/YC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c8d35cc85eba33f059fb4c90aea61bb8bf156fc512260e40c2742838d93a0a4c +size 651211277 diff --git a/2AA-1-large/train/YC-traj-state0.pdb b/2AA-1-large/train/YC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e78c83d7819bade7b2fa4a12eea1129de88c3f9a --- /dev/null +++ b/2AA-1-large/train/YC-traj-state0.pdb @@ -0,0 +1,38 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.497 1.302 0.838 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.636 1.440 -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 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 OXT CYS A 2 9.443 5.315 0.011 1.00 0.00 O +TER 36 CYS A 2 +END diff --git a/2AA-1-large/train/YE-traj-arrays.npz b/2AA-1-large/train/YE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4ad9865b815c6c6252100c0bb8ae1cfb87bf1de2 --- /dev/null +++ b/2AA-1-large/train/YE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cd88b7dd8c92c0c17ea5207edb78a690da798c65047dcaf32faae82369e4ea22 +size 724963646 diff --git a/2AA-1-large/train/YE-traj-state0.pdb b/2AA-1-large/train/YE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8b9d815cc46724b9e8ba304157d6cd91e574d505 --- /dev/null +++ b/2AA-1-large/train/YE-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.304 0.838 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.639 1.440 -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 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 OXT GLU A 2 9.443 5.323 0.033 1.00 0.00 O +TER 40 GLU A 2 +END diff --git a/2AA-1-large/train/YF-traj-arrays.npz b/2AA-1-large/train/YF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8a8491b5114dcc8d86da6120f0f0654ee9ffef4a --- /dev/null +++ b/2AA-1-large/train/YF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1a2ad48874b68e540208cae23881813c4d106d15be5d272ccfcc484d1ae73efc +size 816616852 diff --git a/2AA-1-large/train/YF-traj-state0.pdb b/2AA-1-large/train/YF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e94a3fab83ae3337748e2ba95d6cf63b1ce62450 --- /dev/null +++ b/2AA-1-large/train/YF-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.620 1.458 -0.972 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.500 1.288 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 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 OXT PHE A 2 9.440 5.327 0.043 1.00 0.00 O +TER 45 PHE A 2 +END diff --git a/2AA-1-large/train/YG-traj-arrays.npz b/2AA-1-large/train/YG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..79b8910edcadeeaa8f94dfa619781582ac38b443 --- /dev/null +++ b/2AA-1-large/train/YG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c956feaa419b30923ce1871256f1fca0f1e685bb1ea2912bb85b6d4187d45609 +size 577363941 diff --git a/2AA-1-large/train/YG-traj-state0.pdb b/2AA-1-large/train/YG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3e50293b8a98a7889818fa39bf2248c9677cfd17 --- /dev/null +++ b/2AA-1-large/train/YG-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.306 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 OXT GLY A 2 9.425 5.308 -0.046 1.00 0.00 O +TER 32 GLY A 2 +END diff --git a/2AA-1-large/train/YH-traj-arrays.npz b/2AA-1-large/train/YH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf37ae5d14c2c57ee009537ef12557867168676d --- /dev/null +++ b/2AA-1-large/train/YH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dbf5930967e95c21ec158cf0def789c65ae23979dde4b3568d6bbb63d562acba +size 761431840 diff --git a/2AA-1-large/train/YH-traj-state0.pdb b/2AA-1-large/train/YH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0ab4f90672859c31e7ec24a53ff9b89e3a02db89 --- /dev/null +++ b/2AA-1-large/train/YH-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.307 0.838 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.640 1.444 -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 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 OXT HIS A 2 9.440 5.325 0.050 1.00 0.00 O +TER 42 HIS A 2 +END diff --git a/2AA-1-large/train/YK-traj-arrays.npz b/2AA-1-large/train/YK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4cdf5fbbe5399012e68c13e64f10b40faea8e6bf --- /dev/null +++ b/2AA-1-large/train/YK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d2a2644145cd88ce0b9ac4dc89ffedeffe787421479f4bf3ca2ac21d9e9b21e3 +size 853474131 diff --git a/2AA-1-large/train/YK-traj-state0.pdb b/2AA-1-large/train/YK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5f666b6cd2377d36dcd27fa1cf532cecee1063a4 --- /dev/null +++ b/2AA-1-large/train/YK-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-09 +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 1.436 -0.985 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.498 1.310 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 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 OXT LYS A 2 9.443 5.321 0.029 1.00 0.00 O +TER 47 LYS A 2 +END diff --git a/2AA-1-large/train/YM-traj-arrays.npz b/2AA-1-large/train/YM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..565efca3d114a960862ed67610c7f27d76e996f2 --- /dev/null +++ b/2AA-1-large/train/YM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e6c903055aa33cd2cd9ea740162be3bfc19c157ad09ebf33697f60cb8e08849b +size 761670602 diff --git a/2AA-1-large/train/YM-traj-state0.pdb b/2AA-1-large/train/YM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3fa280cb6e1a8a023a6d7f2a488cc65e09833954 --- /dev/null +++ b/2AA-1-large/train/YM-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.439 -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 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 OXT MET A 2 9.443 5.320 0.024 1.00 0.00 O +TER 42 MET A 2 +END diff --git a/2AA-1-large/train/YN-traj-arrays.npz b/2AA-1-large/train/YN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..47d4c66498ec3211a4604a5d43ba4ef931f3d3c9 --- /dev/null +++ b/2AA-1-large/train/YN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:46dffbf48132a3280e5683d7ef7ce29249cd7094540cc6159727f8cbf6d81993 +size 692161088 diff --git a/2AA-1-large/train/YN-traj-state0.pdb b/2AA-1-large/train/YN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a517d85006e13e10f3fbfc70757c2d26afc46dfa --- /dev/null +++ b/2AA-1-large/train/YN-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.439 -0.985 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.496 1.304 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 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 OXT ASN A 2 9.441 5.330 0.035 1.00 0.00 O +TER 39 ASN A 2 +END diff --git a/2AA-1-large/train/YP-traj-arrays.npz b/2AA-1-large/train/YP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a6d71283a029015fa5119cfcee35321962af9fd4 --- /dev/null +++ b/2AA-1-large/train/YP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2692ebc6a4aa9a67f314ebe8dd71ff1a8e758b6ebde2dceb3c6d01c5a73c583d +size 705565308 diff --git a/2AA-1-large/train/YP-traj-state0.pdb b/2AA-1-large/train/YP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e47a0efedd8fda2f9a40b5df80798269944f40f1 --- /dev/null +++ b/2AA-1-large/train/YP-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.642 1.433 -0.985 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.496 1.298 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 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 OXT PRO A 2 9.444 3.177 1.321 1.00 0.00 O +TER 39 PRO A 2 +END diff --git a/2AA-1-large/train/YQ-traj-arrays.npz b/2AA-1-large/train/YQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1c912ee7e1f1b4d8561d34adaf430fe54082c322 --- /dev/null +++ b/2AA-1-large/train/YQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f8969b193b839590d9fed58fa11c5883ca90d51835cbbc37f0ca145b17594fd6 +size 761657804 diff --git a/2AA-1-large/train/YQ-traj-state0.pdb b/2AA-1-large/train/YQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e11f06397369779cf1ee003b2b4cbd3cbd14e07 --- /dev/null +++ b/2AA-1-large/train/YQ-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 1.440 -0.985 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.496 1.307 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 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 OXT GLN A 2 9.443 5.322 0.032 1.00 0.00 O +TER 42 GLN A 2 +END diff --git a/2AA-1-large/train/YR-traj-arrays.npz b/2AA-1-large/train/YR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d7b89e3948524f23d699572170f8b3a74eb167c8 --- /dev/null +++ b/2AA-1-large/train/YR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:887f3a03cdeb0f195a72acd648e74006626ac1fd07a0f8e12b3a5f9333393e0f +size 872575798 diff --git a/2AA-1-large/train/YR-traj-state0.pdb b/2AA-1-large/train/YR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e44c2d851b64cd1f0dfd70cd7236261b94bd6fa --- /dev/null +++ b/2AA-1-large/train/YR-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.303 0.836 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 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 OXT ARG A 2 9.476 5.212 0.021 1.00 0.00 O +TER 49 ARG A 2 +END diff --git a/2AA-1-large/train/YT-traj-arrays.npz b/2AA-1-large/train/YT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c740ed7e602509bd6a5a54a67c34f596a0dab801 --- /dev/null +++ b/2AA-1-large/train/YT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6106e7a505929cae55182447360dbe9d7399012b40dd64f949e5273f3b9bff87 +size 706099943 diff --git a/2AA-1-large/train/YT-traj-state0.pdb b/2AA-1-large/train/YT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..353b3f07151765d41890b6e36dc5cc2d83c9a70c --- /dev/null +++ b/2AA-1-large/train/YT-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.308 0.843 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.626 1.440 -0.976 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 OXT THR A 2 9.445 5.315 0.001 1.00 0.00 O +TER 39 THR A 2 +END diff --git a/2AA-1-large/train/YV-traj-arrays.npz b/2AA-1-large/train/YV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4731598986b356d790bb6c4033c6236faac9833b --- /dev/null +++ b/2AA-1-large/train/YV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:387d31becf531e363a2e4978a55ad551a3ab129ca89b53f007fd663f222ebcf1 +size 742969008 diff --git a/2AA-1-large/train/YV-traj-state0.pdb b/2AA-1-large/train/YV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6d6a60bd0dbde7d9a712eeeef473e59315341766 --- /dev/null +++ b/2AA-1-large/train/YV-traj-state0.pdb @@ -0,0 +1,43 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.437 -0.982 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.497 1.306 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 OXT VAL A 2 9.444 5.322 0.029 1.00 0.00 O +TER 41 VAL A 2 +END diff --git a/2AA-1-large/train/YY-traj-arrays.npz b/2AA-1-large/train/YY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..05d4a5379ac4ba5394219f093a14cdd93aa77362 --- /dev/null +++ b/2AA-1-large/train/YY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ddaff6eea5b09d9bf995aebfc8511f93d3770494045fccc450553b3b04a1b204 +size 834936829 diff --git a/2AA-1-large/train/YY-traj-state0.pdb b/2AA-1-large/train/YY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0224618e61773cc3b063fa38c6b88256c6584853 --- /dev/null +++ b/2AA-1-large/train/YY-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.642 1.440 -0.987 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.491 1.305 0.833 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 OXT TYR A 2 9.472 5.226 0.027 1.00 0.00 O +TER 46 TYR A 2 +END diff --git a/2AA-1-large/val/AV-traj-arrays.npz b/2AA-1-large/val/AV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..148bb5753ee238dbe8f97fdb429428c3df53d09a --- /dev/null +++ b/2AA-1-large/val/AV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:11a2b4f617ec6247350eac87fe9f8052d1848ac88641ba6a5279ba3f7685f2d0 +size 541638859 diff --git a/2AA-1-large/val/AV-traj-state0.pdb b/2AA-1-large/val/AV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e8983a16ea021aaa915b68f83a1dd85cd0dd5d31 --- /dev/null +++ b/2AA-1-large/val/AV-traj-state0.pdb @@ -0,0 +1,32 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.446 -0.984 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 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 OXT VAL A 2 9.440 5.324 0.074 1.00 0.00 O +TER 30 VAL A 2 +END diff --git a/2AA-1-large/val/CC-traj-arrays.npz b/2AA-1-large/val/CC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0570ee0a8a041d6854f963c57f803e672f2f602b --- /dev/null +++ b/2AA-1-large/val/CC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5a2c256a03b467b4525d4d6b73e4d148280c86dd87d329fd42708e70a4f26636 +size 468235387 diff --git a/2AA-1-large/val/CC-traj-state0.pdb b/2AA-1-large/val/CC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..40a3d5ba53f1d5d8014d210430fa71b2726a3360 --- /dev/null +++ b/2AA-1-large/val/CC-traj-state0.pdb @@ -0,0 +1,28 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.450 -0.988 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.495 1.313 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 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 OXT CYS A 2 9.441 5.318 0.049 1.00 0.00 O +TER 26 CYS A 2 +END diff --git a/2AA-1-large/val/CE-traj-arrays.npz b/2AA-1-large/val/CE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..798ef81b4b2cde2b839c4cb13df566a45fad7f9b --- /dev/null +++ b/2AA-1-large/val/CE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0174b931cb71b9b3ae56e2a95e87745aaade54cad8e0be22df0bf3ec56f420da +size 541878151 diff --git a/2AA-1-large/val/CE-traj-state0.pdb b/2AA-1-large/val/CE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..822f7674b50cd7f86bc9a5935f17cbed081a7852 --- /dev/null +++ b/2AA-1-large/val/CE-traj-state0.pdb @@ -0,0 +1,32 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.496 1.314 0.840 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.643 1.448 -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 OXT GLU A 2 9.440 5.326 0.071 1.00 0.00 O +TER 30 GLU A 2 +END diff --git a/2AA-1-large/val/CF-traj-arrays.npz b/2AA-1-large/val/CF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e6c4004bb4a0f8a7736abcd1be10a45bef51163f --- /dev/null +++ b/2AA-1-large/val/CF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:91b133d5c175e385d7644d378788fa599bc3e60627fa47227112ed344633065f +size 633690113 diff --git a/2AA-1-large/val/CF-traj-state0.pdb b/2AA-1-large/val/CF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..499f0de709648a82163ea3f2edbc486248097977 --- /dev/null +++ b/2AA-1-large/val/CF-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.319 0.844 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.638 1.447 -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 OXT PHE A 2 9.436 5.330 0.084 1.00 0.00 O +TER 35 PHE A 2 +END diff --git a/2AA-1-large/val/CG-traj-arrays.npz b/2AA-1-large/val/CG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ba638be2aaee1424ebe61059c026430e27d18b0a --- /dev/null +++ b/2AA-1-large/val/CG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4d4a40b569d81970724de9493161f1442966d3cc771deadd822baf270e989c79 +size 394140349 diff --git a/2AA-1-large/val/CG-traj-state0.pdb b/2AA-1-large/val/CG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e76ac984d9f0044979aa7276c2fdd10469c53156 --- /dev/null +++ b/2AA-1-large/val/CG-traj-state0.pdb @@ -0,0 +1,24 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.311 0.838 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.647 1.450 -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 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 OXT GLY A 2 9.425 5.311 -0.008 1.00 0.00 O +TER 22 GLY A 2 +END diff --git a/2AA-1-large/val/CH-traj-arrays.npz b/2AA-1-large/val/CH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7979191a2e72bf2cc5df9d11e715afc7a55c747a --- /dev/null +++ b/2AA-1-large/val/CH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ee7521fdc6b6269253bc9954481c2c8048efef54dcd8ed4a358cfa21c7d01406 +size 578481439 diff --git a/2AA-1-large/val/CH-traj-state0.pdb b/2AA-1-large/val/CH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e764360b5794fb8753ef674812a6c36f4d772f3a --- /dev/null +++ b/2AA-1-large/val/CH-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 -0.987 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 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 OXT HIS A 2 9.436 5.328 0.090 1.00 0.00 O +TER 32 HIS A 2 +END diff --git a/2AA-1-large/val/CM-traj-arrays.npz b/2AA-1-large/val/CM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..100a91b0c773513c68740c355e2aaaac0c67ca25 --- /dev/null +++ b/2AA-1-large/val/CM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad646a5ea1356058d649bce63c42133c6d6e9e9eec83e20172265844db3ca24d +size 578703060 diff --git a/2AA-1-large/val/CM-traj-state0.pdb b/2AA-1-large/val/CM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1a3be081d0f35a51901989b4eb2f1fbc1f52209e --- /dev/null +++ b/2AA-1-large/val/CM-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.451 -0.987 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.496 1.314 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 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 OXT MET A 2 9.440 5.324 0.062 1.00 0.00 O +TER 32 MET A 2 +END diff --git a/2AA-1-large/val/CV-traj-arrays.npz b/2AA-1-large/val/CV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6a867f8f6a4776d27f0f4392b0597abfcfbce500 --- /dev/null +++ b/2AA-1-large/val/CV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e9f55701c90fbdaaae60e2bd6df7b2dfcfeabf94f99b93713cf38d63a570d239 +size 559715765 diff --git a/2AA-1-large/val/CV-traj-state0.pdb b/2AA-1-large/val/CV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef1e2ea18ca3f08d4ebf91cbb3562a15e16e7563 --- /dev/null +++ b/2AA-1-large/val/CV-traj-state0.pdb @@ -0,0 +1,33 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.843 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.637 1.448 -0.983 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 OXT VAL A 2 9.441 5.325 0.067 1.00 0.00 O +TER 31 VAL A 2 +END diff --git a/2AA-1-large/val/DD-traj-arrays.npz b/2AA-1-large/val/DD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8cb1c68e45a0b36694683e1038b090723c15a716 --- /dev/null +++ b/2AA-1-large/val/DD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e619decf62e019502002477470782928f5bdd78a8ef31eb7f0b3536f76a49cab +size 504601915 diff --git a/2AA-1-large/val/DD-traj-state0.pdb b/2AA-1-large/val/DD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cac68f11f29b7e536de59971241cc6dc5dc4315d --- /dev/null +++ b/2AA-1-large/val/DD-traj-state0.pdb @@ -0,0 +1,30 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.497 1.305 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 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 OXT ASP A 2 9.437 5.334 0.096 1.00 0.00 O +TER 28 ASP A 2 +END diff --git a/2AA-1-large/val/DQ-traj-arrays.npz b/2AA-1-large/val/DQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e4b76babe0a7b6fa0eb9ef04211246c45ed923a5 --- /dev/null +++ b/2AA-1-large/val/DQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c9b16899bd4f01e5624229d389724d7bd8bc5be8698205e1e42ce96aed2688bf +size 596722651 diff --git a/2AA-1-large/val/DQ-traj-state0.pdb b/2AA-1-large/val/DQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a4f0d3fe295ac113b29f794c798e66a09a18656c --- /dev/null +++ b/2AA-1-large/val/DQ-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.495 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 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 OXT GLN A 2 9.440 5.329 0.058 1.00 0.00 O +TER 33 GLN A 2 +END diff --git a/2AA-1-large/val/DR-traj-arrays.npz b/2AA-1-large/val/DR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7a0177c9f17c4c079e9f3c71d1519eee01765f9a --- /dev/null +++ b/2AA-1-large/val/DR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a937ecdbc18c51e11b857f31695b271ae5251142cf88e7096f394b4c363360d7 +size 711207791 diff --git a/2AA-1-large/val/DR-traj-state0.pdb b/2AA-1-large/val/DR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..89cbc960ee322b4ba578e9fa3099e2bb97727cd2 --- /dev/null +++ b/2AA-1-large/val/DR-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05 +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 0.839 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 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 OXT ARG A 2 9.440 5.328 0.056 1.00 0.00 O +TER 40 ARG A 2 +END diff --git a/2AA-1-large/val/DT-traj-arrays.npz b/2AA-1-large/val/DT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..da57ab6570ba2773b1647d9a29a1c99283df5357 --- /dev/null +++ b/2AA-1-large/val/DT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:57d7890a0856b51d3603cbce42cc92fe8b7dc2a22d5f65b4fa32f3978c7d7e68 +size 541330522 diff --git a/2AA-1-large/val/DT-traj-state0.pdb b/2AA-1-large/val/DT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..39d9ac707f8e322cf6880b6ecb1b0d7fcc67a1d4 --- /dev/null +++ b/2AA-1-large/val/DT-traj-state0.pdb @@ -0,0 +1,32 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.443 -0.976 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.501 1.309 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 OXT THR A 2 9.443 5.321 0.026 1.00 0.00 O +TER 30 THR A 2 +END diff --git a/2AA-1-large/val/EH-traj-arrays.npz b/2AA-1-large/val/EH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c65d443b1113607fd8b4e3ef13314df2ca6039fe --- /dev/null +++ b/2AA-1-large/val/EH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e0c6499265ce9b79bb9f09b084968454753b32a29e7eadaece4c49263720c1a +size 651459933 diff --git a/2AA-1-large/val/EH-traj-state0.pdb b/2AA-1-large/val/EH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..576f3c81fec01a31ac10a5173b895a9d1cfc00f8 --- /dev/null +++ b/2AA-1-large/val/EH-traj-state0.pdb @@ -0,0 +1,38 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.442 -0.990 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.490 1.306 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 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 OXT HIS A 2 9.437 5.328 0.082 1.00 0.00 O +TER 36 HIS A 2 +END diff --git a/2AA-1-large/val/ES-traj-arrays.npz b/2AA-1-large/val/ES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e736a820c809581746a9450bcca8883f47a98aae --- /dev/null +++ b/2AA-1-large/val/ES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6777960678060d2f181dc0bcba9753e2149fd69f2f1b9159802a76468a056014 +size 540743626 diff --git a/2AA-1-large/val/ES-traj-state0.pdb b/2AA-1-large/val/ES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c3232da37840281ebf9ada936e596ceaf29d1d3a --- /dev/null +++ b/2AA-1-large/val/ES-traj-state0.pdb @@ -0,0 +1,32 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 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 OXT SER A 2 9.441 5.322 0.045 1.00 0.00 O +TER 30 SER A 2 +END diff --git a/2AA-1-large/val/FY-traj-arrays.npz b/2AA-1-large/val/FY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c205f8eb42c5090d41a6bdf51c4286a81a341518 --- /dev/null +++ b/2AA-1-large/val/FY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f6298f8e066c0775bdf34773e2a64d85195a73952a192407fe86b8e403bc15e6 +size 800261589 diff --git a/2AA-1-large/val/FY-traj-state0.pdb b/2AA-1-large/val/FY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3d5cbabe4352f0d5e0232efcdd5242b85825fe64 --- /dev/null +++ b/2AA-1-large/val/FY-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.491 1.308 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 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 OXT TYR A 2 9.438 5.334 0.043 1.00 0.00 O +TER 45 TYR A 2 +END diff --git a/2AA-1-large/val/GD-traj-arrays.npz b/2AA-1-large/val/GD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ff1836922e7617f4e1ac0906233fddf8efa4cf2c --- /dev/null +++ b/2AA-1-large/val/GD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bef7a45eb8d6d39c64aa541aa7b269aaef6ce5098c0894d424e8e33a91015abf +size 413232090 diff --git a/2AA-1-large/val/GD-traj-state0.pdb b/2AA-1-large/val/GD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6d1b0a4c5c132e1b02fe2c9c706c76919dda21cf --- /dev/null +++ b/2AA-1-large/val/GD-traj-state0.pdb @@ -0,0 +1,25 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.434 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 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 OXT ASP A 2 9.465 5.262 0.116 1.00 0.00 O +TER 23 ASP A 2 +END diff --git a/2AA-1-large/val/HD-traj-arrays.npz b/2AA-1-large/val/HD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e5595744b6507e0bc4f06c20530c973c5c8ee883 --- /dev/null +++ b/2AA-1-large/val/HD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:24dd0219a87a6a8a249a286fff826f6ac2397b02b3b0e647119d94fa430e5042 +size 596190295 diff --git a/2AA-1-large/val/HD-traj-state0.pdb b/2AA-1-large/val/HD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..befd7ad10e8d0030954ac04c32e25c277314691a --- /dev/null +++ b/2AA-1-large/val/HD-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.304 0.837 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.642 1.447 -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 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 OXT ASP A 2 9.439 5.332 0.077 1.00 0.00 O +TER 33 ASP A 2 +END diff --git a/2AA-1-large/val/HF-traj-arrays.npz b/2AA-1-large/val/HF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..22d2035899699efe9bd2608296f316871a3e6614 --- /dev/null +++ b/2AA-1-large/val/HF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9fc1f74b2b58474f6d583073fc4a98b82eceeb7d14c90ea9328b94e14ba3d61a +size 743413759 diff --git a/2AA-1-large/val/HF-traj-state0.pdb b/2AA-1-large/val/HF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5dd88f8c06c844682f751606405b6bf29f2d84ed --- /dev/null +++ b/2AA-1-large/val/HF-traj-state0.pdb @@ -0,0 +1,43 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.638 1.447 -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 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 OXT PHE A 2 9.438 5.332 0.051 1.00 0.00 O +TER 41 PHE A 2 +END diff --git a/2AA-1-large/val/HH-traj-arrays.npz b/2AA-1-large/val/HH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7a21f43b413fcc2938e890e739bd95b45cc7414f --- /dev/null +++ b/2AA-1-large/val/HH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8cb2b572607604f69bf9c8ebeec3073850b2350d6cdeb22d39e9e7155386ae52 +size 688296342 diff --git a/2AA-1-large/val/HH-traj-state0.pdb b/2AA-1-large/val/HH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..32c68a25d524900852207161d065e4f6ef0d4d61 --- /dev/null +++ b/2AA-1-large/val/HH-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.642 1.445 -0.987 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.495 1.308 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 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 OXT HIS A 2 9.439 5.329 0.058 1.00 0.00 O +TER 38 HIS A 2 +END diff --git a/2AA-1-large/val/HQ-traj-arrays.npz b/2AA-1-large/val/HQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5d13a38685a327bc846c0c9553ba701666edffbd --- /dev/null +++ b/2AA-1-large/val/HQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5916b168e899f6e1960f2e8c789a676a279613e646aead6dfabbfadaa40ef6b1 +size 688484416 diff --git a/2AA-1-large/val/HQ-traj-state0.pdb b/2AA-1-large/val/HQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0ad3bbec53cd9c2571b909f627c5575b569b9c42 --- /dev/null +++ b/2AA-1-large/val/HQ-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 -0.986 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.498 1.307 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 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 OXT GLN A 2 9.442 5.327 0.039 1.00 0.00 O +TER 38 GLN A 2 +END diff --git a/2AA-1-large/val/HS-traj-arrays.npz b/2AA-1-large/val/HS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..774ad8ec8f5794b5fac0e32ad81faccc33cb3f7f --- /dev/null +++ b/2AA-1-large/val/HS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f97e695f68d2923e7acb4a73ad5c8a29f62770b47172c49f10b2370d1a39f5ff +size 577659833 diff --git a/2AA-1-large/val/HS-traj-state0.pdb b/2AA-1-large/val/HS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1bea54d2c70b280d5cb6be662c5027342d33f4d7 --- /dev/null +++ b/2AA-1-large/val/HS-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.642 1.442 -0.987 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.494 1.312 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 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 OXT SER A 2 9.442 5.323 0.022 1.00 0.00 O +TER 32 SER A 2 +END diff --git a/2AA-1-large/val/HV-traj-arrays.npz b/2AA-1-large/val/HV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e248ffeb106961d5cae4784e2456b7d441472852 --- /dev/null +++ b/2AA-1-large/val/HV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:830cd3fee0243d2a610dad0dd172e88e4b22b11c1e6ac6e3528fb9628d1b3a95 +size 669538509 diff --git a/2AA-1-large/val/HV-traj-state0.pdb b/2AA-1-large/val/HV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2102ffaa3a51031a6f7eb859f192a5873fe59fe9 --- /dev/null +++ b/2AA-1-large/val/HV-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.306 0.841 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.637 1.447 -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 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 OXT VAL A 2 9.442 5.326 0.037 1.00 0.00 O +TER 37 VAL A 2 +END diff --git a/2AA-1-large/val/ID-traj-arrays.npz b/2AA-1-large/val/ID-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..376362193a42d2d4b139ebe9b85ed5c5458fb6bf --- /dev/null +++ b/2AA-1-large/val/ID-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3a0d17734ec91b0a7dd2e1b500dce97bafc9f04d1b7de1291503ac021ccdfd36 +size 633223420 diff --git a/2AA-1-large/val/ID-traj-state0.pdb b/2AA-1-large/val/ID-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6c4e2ee2f13b2a693ab5e6c492324a18369adab4 --- /dev/null +++ b/2AA-1-large/val/ID-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.259 0.606 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.799 1.463 -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 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 OXT ASP A 2 9.436 5.331 0.105 1.00 0.00 O +TER 35 ASP A 2 +END diff --git a/2AA-1-large/val/IE-traj-arrays.npz b/2AA-1-large/val/IE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a507318015994219dc429878be29ea720f02e1c6 --- /dev/null +++ b/2AA-1-large/val/IE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:240bafbff639af29d72c7221b017d636a9045b763137637092f95aeb350a641e +size 688740450 diff --git a/2AA-1-large/val/IE-traj-state0.pdb b/2AA-1-large/val/IE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..de5961912f27a0f45201ef820a38ae23db89dfa9 --- /dev/null +++ b/2AA-1-large/val/IE-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.802 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 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 OXT GLU A 2 9.440 5.327 0.068 1.00 0.00 O +TER 38 GLU A 2 +END diff --git a/2AA-1-large/val/IL-traj-arrays.npz b/2AA-1-large/val/IL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..46f69db26112c73de8ec498f59534e90e02fe5d9 --- /dev/null +++ b/2AA-1-large/val/IL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:04d80b5c88e6ce6a4dd6eb0e1e8b7ed3c08aaa326bbb6b3b45c0eb13576dc650 +size 761662757 diff --git a/2AA-1-large/val/IL-traj-state0.pdb b/2AA-1-large/val/IL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5daec12022016a1cd492b92c9963a61e1f0e2cee --- /dev/null +++ b/2AA-1-large/val/IL-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-09 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.325 1.261 0.606 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 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 OXT LEU A 2 9.440 5.337 0.057 1.00 0.00 O +TER 42 LEU A 2 +END diff --git a/2AA-1-large/val/IS-traj-arrays.npz b/2AA-1-large/val/IS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7f9264aa2017b181488baa3afb39de49720ffce5 --- /dev/null +++ b/2AA-1-large/val/IS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0c4f61b633eec7f59b7f2c759a9f650df4ad7539f308de35bdea81acc00619c5 +size 614487064 diff --git a/2AA-1-large/val/IS-traj-state0.pdb b/2AA-1-large/val/IS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6f61b65352873da65fdac8d7ec4a5a52fec6f885 --- /dev/null +++ b/2AA-1-large/val/IS-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.804 1.465 -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 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 OXT SER A 2 9.441 5.322 0.050 1.00 0.00 O +TER 34 SER A 2 +END diff --git a/2AA-1-large/val/IV-traj-arrays.npz b/2AA-1-large/val/IV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ab312838ac817b4a3d12c0ac2562c8c2f1ddbcae --- /dev/null +++ b/2AA-1-large/val/IV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e991467df7bd4b9da54403a4d3b88e79a2da0c70f84a3a5d335e95f66d0d80d +size 706411959 diff --git a/2AA-1-large/val/IV-traj-state0.pdb b/2AA-1-large/val/IV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9afffd9907da006a0b46bdfedc16864508f5e86c --- /dev/null +++ b/2AA-1-large/val/IV-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.262 0.610 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.795 1.463 -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 OXT VAL A 2 9.441 5.326 0.064 1.00 0.00 O +TER 39 VAL A 2 +END diff --git a/2AA-1-large/val/IW-traj-arrays.npz b/2AA-1-large/val/IW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..58cba57da671774c80847047142a0c32ec4f72d3 --- /dev/null +++ b/2AA-1-large/val/IW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:edc478b8617ff070c393164e507c4dc9ee91634980a49229c093748a388dc6fe +size 853529833 diff --git a/2AA-1-large/val/IW-traj-state0.pdb b/2AA-1-large/val/IW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bbb25122ee06503cbc24cee669e02421b89f3c3a --- /dev/null +++ b/2AA-1-large/val/IW-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 -1.087 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.324 1.259 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 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 OXT TRP A 2 9.436 5.329 0.033 1.00 0.00 O +TER 47 TRP A 2 +END diff --git a/2AA-1-large/val/IY-traj-arrays.npz b/2AA-1-large/val/IY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7a3aebb88125105e4c14031947b681db34b9fe4c --- /dev/null +++ b/2AA-1-large/val/IY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:066c0ef5d1ed816adaa10ac2153ed9ac5fd1423632324466ed2bb8f4a808f00e +size 798755085 diff --git a/2AA-1-large/val/IY-traj-state0.pdb b/2AA-1-large/val/IY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2f7a5250024aca252b886c843d2d2c2ca255e23b --- /dev/null +++ b/2AA-1-large/val/IY-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.467 -1.087 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.257 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 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 OXT TYR A 2 9.436 5.335 0.076 1.00 0.00 O +TER 44 TYR A 2 +END diff --git a/2AA-1-large/val/KA-traj-arrays.npz b/2AA-1-large/val/KA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f81f6d5ea258b77f8afcf5e2360b85508eb54947 --- /dev/null +++ b/2AA-1-large/val/KA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9e4b84d55445fe650ae1a43b51b4f794857615f89bd3ec96e3d0dd4918e2bde1 +size 650667758 diff --git a/2AA-1-large/val/KA-traj-state0.pdb b/2AA-1-large/val/KA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..01c80f60804e2aa4338bfdca96e8ea577a52c970 --- /dev/null +++ b/2AA-1-large/val/KA-traj-state0.pdb @@ -0,0 +1,38 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.303 0.833 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 OXT ALA A 2 9.443 5.308 0.003 1.00 0.00 O +TER 36 ALA A 2 +END diff --git a/2AA-1-large/val/KL-traj-arrays.npz b/2AA-1-large/val/KL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..44b70f37870a84c5cdb2df2047098d5436bdfc47 --- /dev/null +++ b/2AA-1-large/val/KL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a3fd1b5cc5f976c8ec864e330f897e344cb2b6ada3dd2870ebdf9888be02fdde +size 816160251 diff --git a/2AA-1-large/val/KL-traj-state0.pdb b/2AA-1-large/val/KL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..63e52c8f3c0789e1874a5bd76ddb292008909ee6 --- /dev/null +++ b/2AA-1-large/val/KL-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.297 0.831 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.649 1.437 -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 OXT LEU A 2 9.440 5.337 0.045 1.00 0.00 O +TER 45 LEU A 2 +END diff --git a/2AA-1-large/val/KV-traj-arrays.npz b/2AA-1-large/val/KV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..24746a68f7b38569e1643bc64aca906c91fa4845 --- /dev/null +++ b/2AA-1-large/val/KV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a1b3a856eca6e3da60f2209be970c485d2f0b368c00e1cd66eac37de8c2498fa +size 761076572 diff --git a/2AA-1-large/val/KV-traj-state0.pdb b/2AA-1-large/val/KV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..423560b84bf67253761515263b55f177c03764f7 --- /dev/null +++ b/2AA-1-large/val/KV-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.444 -0.987 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 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 OXT VAL A 2 9.441 5.325 0.052 1.00 0.00 O +TER 42 VAL A 2 +END diff --git a/2AA-1-large/val/LA-traj-arrays.npz b/2AA-1-large/val/LA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7bc57a8d00885460c45e1bc6ce48914c9e2f15ab --- /dev/null +++ b/2AA-1-large/val/LA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1e4e0bacbf0ea54a6e71213c2ef7f1243a6f312413f73d2afab9ca1f7bd0ff32 +size 596180150 diff --git a/2AA-1-large/val/LA-traj-state0.pdb b/2AA-1-large/val/LA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1ed3fe0175f8ee52afdae558a621b51d08f79c40 --- /dev/null +++ b/2AA-1-large/val/LA-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.434 -0.989 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 OXT ALA A 2 9.443 5.310 0.015 1.00 0.00 O +TER 33 ALA A 2 +END diff --git a/2AA-1-large/val/LE-traj-arrays.npz b/2AA-1-large/val/LE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4a15ad81ddd14b1a59c9c5c905ea537ffab10e1f --- /dev/null +++ b/2AA-1-large/val/LE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1a2dc184ba7f4f94d3cdf0d7cbacfabeb8f755978be41dabac1fa697d6e81074 +size 688705754 diff --git a/2AA-1-large/val/LE-traj-state0.pdb b/2AA-1-large/val/LE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb266c22d2a49e26b9230b28fc954c7cd18b92e6 --- /dev/null +++ b/2AA-1-large/val/LE-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.433 -0.988 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.300 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 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 OXT GLU A 2 9.440 5.328 0.068 1.00 0.00 O +TER 38 GLU A 2 +END diff --git a/2AA-1-large/val/LR-traj-arrays.npz b/2AA-1-large/val/LR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cb0804a86bcabd94d32cf8ced75ac67871807cea --- /dev/null +++ b/2AA-1-large/val/LR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:da89fc4c25ebe7b4aa732da11d70dc6f994c7170fb92e656240189751ff37ddf +size 854220983 diff --git a/2AA-1-large/val/LR-traj-state0.pdb b/2AA-1-large/val/LR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f2508373fcd9787237c8ae7dd6a90f1e2bf26317 --- /dev/null +++ b/2AA-1-large/val/LR-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.644 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 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 OXT ARG A 2 9.440 5.327 0.065 1.00 0.00 O +TER 47 ARG A 2 +END diff --git a/2AA-1-large/val/MD-traj-arrays.npz b/2AA-1-large/val/MD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..051e995bf582a7788d02f3619124ed0f84534446 --- /dev/null +++ b/2AA-1-large/val/MD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b954f634e8b1f9485c922fc7f579e8731d9317d1a65102a43168e257d82757f +size 596302078 diff --git a/2AA-1-large/val/MD-traj-state0.pdb b/2AA-1-large/val/MD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..90380707218bc7be38707f7e2c27224964b7f0f9 --- /dev/null +++ b/2AA-1-large/val/MD-traj-state0.pdb @@ -0,0 +1,35 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.644 1.445 -0.989 1.00 0.00 H +ATOM 3 H3 MET A 1 2.493 1.308 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 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 OXT ASP A 2 9.437 5.330 0.095 1.00 0.00 O +TER 33 ASP A 2 +END diff --git a/2AA-1-large/val/MF-traj-arrays.npz b/2AA-1-large/val/MF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c4453fd1bf7db88605f4f3e89753392d4c04152b --- /dev/null +++ b/2AA-1-large/val/MF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:be6ced3b22e7bf70bcb238321399f4b1b8c0d3087286a92beb150802a01ea85d +size 743421108 diff --git a/2AA-1-large/val/MF-traj-state0.pdb b/2AA-1-large/val/MF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7dc540be4514ae566d12ab429ee3935c4b7fc810 --- /dev/null +++ b/2AA-1-large/val/MF-traj-state0.pdb @@ -0,0 +1,43 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.642 1.446 -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 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 OXT PHE A 2 9.437 5.330 0.070 1.00 0.00 O +TER 41 PHE A 2 +END diff --git a/2AA-1-large/val/MN-traj-arrays.npz b/2AA-1-large/val/MN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dfc91f61067ddf1d631034afa59e6cba0b9e9edb --- /dev/null +++ b/2AA-1-large/val/MN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ec6a87f367fadf0eebcaede88eb1b70ea54ce344ee17f30bb532a9df2d417d33 +size 633037584 diff --git a/2AA-1-large/val/MN-traj-state0.pdb b/2AA-1-large/val/MN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f01fb25fff0a738fe1f8c46a6288bece3becaf2f --- /dev/null +++ b/2AA-1-large/val/MN-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.644 1.441 -0.988 1.00 0.00 H +ATOM 3 H3 MET A 1 2.494 1.307 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 OXT ASN A 2 9.439 5.333 0.061 1.00 0.00 O +TER 35 ASN A 2 +END diff --git a/2AA-1-large/val/MQ-traj-arrays.npz b/2AA-1-large/val/MQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f55c0cff0f4efeb3e9b020db5b0f2caedeb9d7cc --- /dev/null +++ b/2AA-1-large/val/MQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f0af318e3b9c69a9b5297cfede174aaa34c6071ada18d3a95a749fb1ad900514 +size 688396642 diff --git a/2AA-1-large/val/MQ-traj-state0.pdb b/2AA-1-large/val/MQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b3ee743eb2491221f509ad6f2e667b2e4d3dd06a --- /dev/null +++ b/2AA-1-large/val/MQ-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.444 -0.988 1.00 0.00 H +ATOM 3 H3 MET A 1 2.493 1.305 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 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 OXT GLN A 2 9.440 5.326 0.057 1.00 0.00 O +TER 38 GLN A 2 +END diff --git a/2AA-1-large/val/MR-traj-arrays.npz b/2AA-1-large/val/MR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..317a2190e192ebfb928a2eb89c7d78abf565e243 --- /dev/null +++ b/2AA-1-large/val/MR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:381bf14bb65c8a6a1aea6c57139b9b89ba8c0fb141e28ab44c6dce7b913464f0 +size 800927282 diff --git a/2AA-1-large/val/MR-traj-state0.pdb b/2AA-1-large/val/MR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cc7b67e5ea462afdba308c6d3a5cb0f4963cdd17 --- /dev/null +++ b/2AA-1-large/val/MR-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.443 -0.985 1.00 0.00 H +ATOM 3 H3 MET A 1 2.497 1.306 0.840 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 OXT ARG A 2 9.440 5.325 0.055 1.00 0.00 O +TER 45 ARG A 2 +END diff --git a/2AA-1-large/val/MS-traj-arrays.npz b/2AA-1-large/val/MS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1961faebed63f517c2207ce2eb28949c10da2de2 --- /dev/null +++ b/2AA-1-large/val/MS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:834452b2fa3123dc9a710a6b0e0d82072d716480a9272d1912399045c134120d +size 577525558 diff --git a/2AA-1-large/val/MS-traj-state0.pdb b/2AA-1-large/val/MS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cc3729e257e2a386ed047326794bc27370da541f --- /dev/null +++ b/2AA-1-large/val/MS-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.444 -0.990 1.00 0.00 H +ATOM 3 H3 MET A 1 2.492 1.308 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 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 OXT SER A 2 9.442 5.321 0.040 1.00 0.00 O +TER 32 SER A 2 +END diff --git a/2AA-1-large/val/NA-traj-arrays.npz b/2AA-1-large/val/NA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3b59aa633b8abc072f9618f7a0c9207c43cf6e93 --- /dev/null +++ b/2AA-1-large/val/NA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e2e489803bbada2064def2f55f42c2a57a2f93f9500c5f40f40950d2427aa63 +size 504333319 diff --git a/2AA-1-large/val/NA-traj-state0.pdb b/2AA-1-large/val/NA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7b9ff3a6a9091f5394cbbb2d614f37feaec3d230 --- /dev/null +++ b/2AA-1-large/val/NA-traj-state0.pdb @@ -0,0 +1,30 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.451 -0.991 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.491 1.308 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 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 OXT ALA A 2 9.443 5.311 0.010 1.00 0.00 O +TER 28 ALA A 2 +END diff --git a/2AA-1-large/val/ND-traj-arrays.npz b/2AA-1-large/val/ND-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dbec1bdc8958edd8712f5e7b59c4b4c18d0651ee --- /dev/null +++ b/2AA-1-large/val/ND-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa8194533ed4b8780eb8f08bc4c410596f330e5c741019b18794ac81d1ac8079 +size 541358176 diff --git a/2AA-1-large/val/ND-traj-state0.pdb b/2AA-1-large/val/ND-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3da7296c5ae7f1fb7d7fad5ac33f45ad3885ec65 --- /dev/null +++ b/2AA-1-large/val/ND-traj-state0.pdb @@ -0,0 +1,32 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.448 -0.989 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.495 1.302 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 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 OXT ASP A 2 9.437 5.334 0.100 1.00 0.00 O +TER 30 ASP A 2 +END diff --git a/2AA-1-large/val/NG-traj-arrays.npz b/2AA-1-large/val/NG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0010e5c0c772683fc13f66b42b2673178198ff98 --- /dev/null +++ b/2AA-1-large/val/NG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad16bf68f7a5a5f90ed3cca28efd882664ed99f35d0adf09f63a9358b1974c88 +size 449200444 diff --git a/2AA-1-large/val/NG-traj-state0.pdb b/2AA-1-large/val/NG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bd1171b59fa02123f98fbb08e8e3e3e50de542dd --- /dev/null +++ b/2AA-1-large/val/NG-traj-state0.pdb @@ -0,0 +1,27 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.308 0.833 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.651 1.447 -0.993 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 OXT GLY A 2 9.425 5.314 -0.015 1.00 0.00 O +TER 25 GLY A 2 +END diff --git a/2AA-1-large/val/NH-traj-arrays.npz b/2AA-1-large/val/NH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dbe96acec8b567d2d9ef5c9e83af30be8182c253 --- /dev/null +++ b/2AA-1-large/val/NH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b156c9decaa5a97ecd3f618a442813ce311b8c06f71678302d5017ff2e97299a +size 633402599 diff --git a/2AA-1-large/val/NH-traj-state0.pdb b/2AA-1-large/val/NH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e0d723f26d45c9cf409d1c46c3e63bca426b996d --- /dev/null +++ b/2AA-1-large/val/NH-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.495 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 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 OXT HIS A 2 9.437 5.331 0.082 1.00 0.00 O +TER 35 HIS A 2 +END diff --git a/2AA-1-large/val/NI-traj-arrays.npz b/2AA-1-large/val/NI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bb8b568886f8c9c5d6d662c9410637a7a440a985 --- /dev/null +++ b/2AA-1-large/val/NI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3d0b0453d79b2dd89cc15f806f0888e00eaf22a5b6288b600169d281231e4025 +size 670035688 diff --git a/2AA-1-large/val/NI-traj-state0.pdb b/2AA-1-large/val/NI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..34e6ae2d6605d6451360a19e54823c2742886be4 --- /dev/null +++ b/2AA-1-large/val/NI-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.497 1.309 0.840 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.641 1.446 -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 OXT ILE A 2 9.441 5.330 0.067 1.00 0.00 O +TER 37 ILE A 2 +END diff --git a/2AA-1-large/val/NT-traj-arrays.npz b/2AA-1-large/val/NT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..95492cb899b062c9530bfac0e093d638231193ba --- /dev/null +++ b/2AA-1-large/val/NT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba345a37f13a2e332cf6c7d27f98d29d6116324d99e398d582b959de7c786aba +size 578080299 diff --git a/2AA-1-large/val/NT-traj-state0.pdb b/2AA-1-large/val/NT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..60c162503409e8ab58b5ab6653d42ae2dea52524 --- /dev/null +++ b/2AA-1-large/val/NT-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.629 1.447 -0.978 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.498 1.309 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 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 OXT THR A 2 9.443 5.321 0.030 1.00 0.00 O +TER 32 THR A 2 +END diff --git a/2AA-1-large/val/NV-traj-arrays.npz b/2AA-1-large/val/NV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ff3844a183e5d2ff9a1c2790bc4a6a005c14db88 --- /dev/null +++ b/2AA-1-large/val/NV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2333eff6104a227d3ee96325bf9b1a3d7fe6c6c6fbcf132076aaa893c313948c +size 614693460 diff --git a/2AA-1-large/val/NV-traj-state0.pdb b/2AA-1-large/val/NV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..464d36c83520e9051006f4b576b44e579516d327 --- /dev/null +++ b/2AA-1-large/val/NV-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.497 1.307 0.839 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.638 1.448 -0.985 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 OXT VAL A 2 9.441 5.328 0.059 1.00 0.00 O +TER 34 VAL A 2 +END diff --git a/2AA-1-large/val/NW-traj-arrays.npz b/2AA-1-large/val/NW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6a0b2359139fcea028a7d585fc1b325e181e39f1 --- /dev/null +++ b/2AA-1-large/val/NW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e352964e09d89d1c0e32d36582f76f7d7429e49e0faa5d2e8510738fe0bdc5b8 +size 761745907 diff --git a/2AA-1-large/val/NW-traj-state0.pdb b/2AA-1-large/val/NW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4e2a4e0e9fc281e9dbc34a6cbf9cdad984fbe5a5 --- /dev/null +++ b/2AA-1-large/val/NW-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.452 -0.989 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.491 1.305 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 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 OXT TRP A 2 9.436 5.333 0.027 1.00 0.00 O +TER 42 TRP A 2 +END diff --git a/2AA-1-large/val/QC-traj-arrays.npz b/2AA-1-large/val/QC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6e1694f1ebc83eb212a211d56e797adf97cd8e6d --- /dev/null +++ b/2AA-1-large/val/QC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:12b354d1f5cc8d6db209ffba94a336f03edede09e77627330c4e32b081473c3e +size 577858056 diff --git a/2AA-1-large/val/QC-traj-state0.pdb b/2AA-1-large/val/QC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f095411c4d2e4eb609ea4ebef464b5b4d675c213 --- /dev/null +++ b/2AA-1-large/val/QC-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.831 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 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 OXT CYS A 2 9.442 5.318 0.036 1.00 0.00 O +TER 32 CYS A 2 +END diff --git a/2AA-1-large/val/RA-traj-arrays.npz b/2AA-1-large/val/RA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..786952f1a9ff5a18c889de82cce4ba0bceac11d5 --- /dev/null +++ b/2AA-1-large/val/RA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b423c9bc11202191dd164b1d956327c4dddff196dfad702270948d873ef38b0d +size 672920154 diff --git a/2AA-1-large/val/RA-traj-state0.pdb b/2AA-1-large/val/RA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c5d40107c2cf0543cb40b593c528db15c7300692 --- /dev/null +++ b/2AA-1-large/val/RA-traj-state0.pdb @@ -0,0 +1,40 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.444 -0.992 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.489 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 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 OXT ALA A 2 9.443 5.308 0.000 1.00 0.00 O +TER 38 ALA A 2 +END diff --git a/2AA-1-large/val/RD-traj-arrays.npz b/2AA-1-large/val/RD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ddafb293bba6671a9d748dda05e0b4176f2b1a1f --- /dev/null +++ b/2AA-1-large/val/RD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6fc620356c8881032b68fde70cd47e29d57f2607a4ee7066da2d744f32b738b8 +size 723957285 diff --git a/2AA-1-large/val/RD-traj-state0.pdb b/2AA-1-large/val/RD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..25cfa5798a01951760587eb81fd6827ccc5c9c58 --- /dev/null +++ b/2AA-1-large/val/RD-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.441 -0.992 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.488 1.302 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 OXT ASP A 2 9.437 5.330 0.091 1.00 0.00 O +TER 40 ASP A 2 +END diff --git a/2AA-1-large/val/RE-traj-arrays.npz b/2AA-1-large/val/RE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e6c21d05a1ccad99338cd003db06830d7fc63b0d --- /dev/null +++ b/2AA-1-large/val/RE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:31182b23f9e76a42c5855b117120297c6bf8e36584e15cd5c382047bbcfee987 +size 779471960 diff --git a/2AA-1-large/val/RE-traj-state0.pdb b/2AA-1-large/val/RE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3fdda2c77126e49c949e1ef970b24722dba591bd --- /dev/null +++ b/2AA-1-large/val/RE-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.489 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 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 OXT GLU A 2 9.441 5.326 0.054 1.00 0.00 O +TER 43 GLU A 2 +END diff --git a/2AA-1-large/val/RH-traj-arrays.npz b/2AA-1-large/val/RH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1fcde1638be2aae9b4f247f71f907da6ed4f038d --- /dev/null +++ b/2AA-1-large/val/RH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:94cd84767be3fe49972b76edeaebbc44aea17b58e93c880acc3a59b473b0ae0f +size 799660166 diff --git a/2AA-1-large/val/RH-traj-state0.pdb b/2AA-1-large/val/RH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..75eeb9b51db632f25a60bce5b078301b10e91214 --- /dev/null +++ b/2AA-1-large/val/RH-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.305 0.829 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.648 1.440 -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 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 OXT HIS A 2 9.438 5.328 0.072 1.00 0.00 O +TER 45 HIS A 2 +END diff --git a/2AA-1-large/val/RK-traj-arrays.npz b/2AA-1-large/val/RK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6dd08a019ad69c83723863823df90b7dcc5cc15d --- /dev/null +++ b/2AA-1-large/val/RK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8d0b59d8843c1bba9353f433cacdb098b1be37c1ba2f3c2f914b290fd363ec04 +size 907927690 diff --git a/2AA-1-large/val/RK-traj-state0.pdb b/2AA-1-large/val/RK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..590cdc668c1b1b7e66d00afd537b68da676f15cf --- /dev/null +++ b/2AA-1-large/val/RK-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.447 -0.992 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.490 1.304 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 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 OXT LYS A 2 9.441 5.324 0.049 1.00 0.00 O +TER 50 LYS A 2 +END diff --git a/2AA-1-large/val/RP-traj-arrays.npz b/2AA-1-large/val/RP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..88e5e89346669f7811c497e5c20278669d313e2d --- /dev/null +++ b/2AA-1-large/val/RP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1a3d5150c44d8db8c35cb6bf56e41ce71c6cd91668927c56d0543aea0cbc5f02 +size 759904103 diff --git a/2AA-1-large/val/RP-traj-state0.pdb b/2AA-1-large/val/RP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aa4b9c4476b513074dcfca358c7b8d0b3e017f84 --- /dev/null +++ b/2AA-1-large/val/RP-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.651 1.436 -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 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 OXT PRO A 2 9.443 3.182 1.320 1.00 0.00 O +TER 42 PRO A 2 +END diff --git a/2AA-1-large/val/SA-traj-arrays.npz b/2AA-1-large/val/SA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ddc6f1b91d72550a0d3f837c90ee5fad49864ea7 --- /dev/null +++ b/2AA-1-large/val/SA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7600a6bad6049d01b96e87ace32c93298daad93ca1bb37043434cfde8dc64ccc +size 449470381 diff --git a/2AA-1-large/val/SA-traj-state0.pdb b/2AA-1-large/val/SA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e1b309159276f3ee971e1aef0c28706f3b6ab03f --- /dev/null +++ b/2AA-1-large/val/SA-traj-state0.pdb @@ -0,0 +1,27 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.643 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 OXT ALA A 2 9.443 5.308 0.020 1.00 0.00 O +TER 25 ALA A 2 +END diff --git a/2AA-1-large/val/SI-traj-arrays.npz b/2AA-1-large/val/SI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1ad6661ef842413ba47ab114c29022a4df08748e --- /dev/null +++ b/2AA-1-large/val/SI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:244dc107902bf9cc5dbb65751c6f45dc3d26712d9152beb9650fc1c7bb40ea2f +size 615094200 diff --git a/2AA-1-large/val/SI-traj-state0.pdb b/2AA-1-large/val/SI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9fc1a4e2aa88e19cd103e23983d744ffd3df5cd1 --- /dev/null +++ b/2AA-1-large/val/SI-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 0.847 1.00 0.00 H +ATOM 3 H3 SER A 1 2.632 1.443 -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 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 OXT ILE A 2 9.440 5.328 0.077 1.00 0.00 O +TER 34 ILE A 2 +END diff --git a/2AA-1-large/val/SK-traj-arrays.npz b/2AA-1-large/val/SK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dcbd1f8aa1e44ddfdacf21493620dda7c964781c --- /dev/null +++ b/2AA-1-large/val/SK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6b6ca560747a42b08e23ac4f028f94a9ea6c47fd862fa4da1052cac4985d5d65 +size 670514527 diff --git a/2AA-1-large/val/SK-traj-state0.pdb b/2AA-1-large/val/SK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bda03fd540bcb89076566bb5e71602b5eba5051e --- /dev/null +++ b/2AA-1-large/val/SK-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.317 0.842 1.00 0.00 H +ATOM 3 H3 SER A 1 2.632 1.459 -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 OXT LYS A 2 9.440 5.325 0.069 1.00 0.00 O +TER 37 LYS A 2 +END diff --git a/2AA-1-large/val/SM-traj-arrays.npz b/2AA-1-large/val/SM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5fd2b8ea9bb9466a8358d7e55533b63f691712ce --- /dev/null +++ b/2AA-1-large/val/SM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:707d08bdc2ce494b5e712e43a381ea8204365158cef1cdc90f705247225c48a6 +size 578716178 diff --git a/2AA-1-large/val/SM-traj-state0.pdb b/2AA-1-large/val/SM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6f09bc6dfa7f4c3a04bbdb6b55f8df4b51d9e1af --- /dev/null +++ b/2AA-1-large/val/SM-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.494 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 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 OXT MET A 2 9.440 5.323 0.064 1.00 0.00 O +TER 32 MET A 2 +END diff --git a/2AA-1-large/val/SW-traj-arrays.npz b/2AA-1-large/val/SW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5404959d018915cfa69896abe892c594c816ba28 --- /dev/null +++ b/2AA-1-large/val/SW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e61c394e4c25a0070f1f4ffcfad5e13a74a300b081786f3827edbfefdf852dd7 +size 706776918 diff --git a/2AA-1-large/val/SW-traj-state0.pdb b/2AA-1-large/val/SW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..78c6888ae00d470fbd43893eec2460b59f96b6c0 --- /dev/null +++ b/2AA-1-large/val/SW-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.448 -0.988 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 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 OXT TRP A 2 9.435 5.329 0.038 1.00 0.00 O +TER 39 TRP A 2 +END diff --git a/2AA-1-large/val/TG-traj-arrays.npz b/2AA-1-large/val/TG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e9bbb38ccd6148f3cffef9e7670619c2747f568f --- /dev/null +++ b/2AA-1-large/val/TG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ec6c6da4451cba653a4afd09eb2633569432e76d1769336022b93ac4f7f8b86c +size 449147527 diff --git a/2AA-1-large/val/TG-traj-state0.pdb b/2AA-1-large/val/TG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d6fe5a67a0d6633206136e75fb318fbc0e9c2f36 --- /dev/null +++ b/2AA-1-large/val/TG-traj-state0.pdb @@ -0,0 +1,27 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.692 1.456 -1.022 1.00 0.00 H +ATOM 3 H3 THR A 1 2.528 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 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 OXT GLY A 2 9.425 5.311 -0.002 1.00 0.00 O +TER 25 GLY A 2 +END diff --git a/2AA-1-large/val/TH-traj-arrays.npz b/2AA-1-large/val/TH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9d6763328be389ed3e07aef0dca0eeba17f086f9 --- /dev/null +++ b/2AA-1-large/val/TH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:522ad1d0854ca121e887edf3fa2cb31a239b2cee6285063f8987611a9c755fbb +size 633643788 diff --git a/2AA-1-large/val/TH-traj-state0.pdb b/2AA-1-large/val/TH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4cf7db850b00ea3957252bdc4f716a0753a0adcd --- /dev/null +++ b/2AA-1-large/val/TH-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 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 OXT HIS A 2 9.436 5.327 0.096 1.00 0.00 O +TER 35 HIS A 2 +END diff --git a/2AA-1-large/val/TM-traj-arrays.npz b/2AA-1-large/val/TM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..65c2def0d765c0727b8cf362a952e65177d6bc7a --- /dev/null +++ b/2AA-1-large/val/TM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:59f9eee8236fe05582644d6a7ebff18a27b81abf784f710b1c61e9103b997b74 +size 621161014 diff --git a/2AA-1-large/val/TM-traj-state0.pdb b/2AA-1-large/val/TM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..532c49dbccd7d426ff2541fd7ee25aee883ac915 --- /dev/null +++ b/2AA-1-large/val/TM-traj-state0.pdb @@ -0,0 +1,37 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.530 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 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 OXT MET A 2 9.440 5.323 0.068 1.00 0.00 O +TER 35 MET A 2 +END diff --git a/2AA-1-large/val/TP-traj-arrays.npz b/2AA-1-large/val/TP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1f1622f568c1a2abdfaa6da903489c52eb7888a2 --- /dev/null +++ b/2AA-1-large/val/TP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:036c65d6bd11fa47a27c047763e25cace7de603fcb64d23b3942acad423be752 +size 577504872 diff --git a/2AA-1-large/val/TP-traj-state0.pdb b/2AA-1-large/val/TP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..53e0591e4a90d473fd38200ac0e19999e00398a5 --- /dev/null +++ b/2AA-1-large/val/TP-traj-state0.pdb @@ -0,0 +1,34 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.448 -1.019 1.00 0.00 H +ATOM 3 H3 THR A 1 2.526 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 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 OXT PRO A 2 9.443 3.182 1.321 1.00 0.00 O +TER 32 PRO A 2 +END diff --git a/2AA-1-large/val/TR-traj-arrays.npz b/2AA-1-large/val/TR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3cc73b31b01274e842ac5c991df1fffc99570e38 --- /dev/null +++ b/2AA-1-large/val/TR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4efc8d45169459684897b010144a1a5c7bd7de8bfcf674c6cb318719becc8b68 +size 762569391 diff --git a/2AA-1-large/val/TR-traj-state0.pdb b/2AA-1-large/val/TR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..30c587eb9d32ec9b7354dc7c667d79cc16dfbc5f --- /dev/null +++ b/2AA-1-large/val/TR-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.682 1.452 -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 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 OXT ARG A 2 9.439 5.324 0.074 1.00 0.00 O +TER 42 ARG A 2 +END diff --git a/2AA-1-large/val/TS-traj-arrays.npz b/2AA-1-large/val/TS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0f15ba16a33515f3855771b5837c6be4db37cf87 --- /dev/null +++ b/2AA-1-large/val/TS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d2295aa26273905af5b8f6127ca8c503411294d2e3b86ee845ebc5bc055a376c +size 522932084 diff --git a/2AA-1-large/val/TS-traj-state0.pdb b/2AA-1-large/val/TS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ce582c2dd0d96739a1cc7cf8488e8db9325b9350 --- /dev/null +++ b/2AA-1-large/val/TS-traj-state0.pdb @@ -0,0 +1,31 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.531 1.111 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 OXT SER A 2 9.441 5.321 0.058 1.00 0.00 O +TER 29 SER A 2 +END diff --git a/2AA-1-large/val/TW-traj-arrays.npz b/2AA-1-large/val/TW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7accf01fcf77eaa590e4ec86f4d87a6c3ce9b85b --- /dev/null +++ b/2AA-1-large/val/TW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:12e4644c4104d218167d1be8e0716c8e457677b184e7be09f04b14fd66992247 +size 746584454 diff --git a/2AA-1-large/val/TW-traj-state0.pdb b/2AA-1-large/val/TW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d8c76bb519ff5e287e11bbedd5e67caed5494a5a --- /dev/null +++ b/2AA-1-large/val/TW-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.115 0.799 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 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 OXT TRP A 2 9.435 5.327 0.043 1.00 0.00 O +TER 42 TRP A 2 +END diff --git a/2AA-1-large/val/VF-traj-arrays.npz b/2AA-1-large/val/VF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5cd5bb028ed6209bbee36050b58d7f221d20c38b --- /dev/null +++ b/2AA-1-large/val/VF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6c6e141d2a9b2285720671e0e82b51dbdb8148cb4552ffa9b6767dec491f0d16 +size 725492874 diff --git a/2AA-1-large/val/VF-traj-state0.pdb b/2AA-1-large/val/VF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..88be3caff155a1c53102624124d36d93d905d91d --- /dev/null +++ b/2AA-1-large/val/VF-traj-state0.pdb @@ -0,0 +1,42 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 2.785 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 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 OXT PHE A 2 9.436 5.330 0.085 1.00 0.00 O +TER 40 PHE A 2 +END diff --git a/2AA-1-large/val/VG-traj-arrays.npz b/2AA-1-large/val/VG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fbb81aec654bf512af7107c7b5cee68bb0f24152 --- /dev/null +++ b/2AA-1-large/val/VG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ffd013946225b4953c2df792dc43ec39502c85d64e52983c338146c0668afa5c +size 485974650 diff --git a/2AA-1-large/val/VG-traj-state0.pdb b/2AA-1-large/val/VG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..54ad626e45327f70ad8a04d36bbbf2e49e942e22 --- /dev/null +++ b/2AA-1-large/val/VG-traj-state0.pdb @@ -0,0 +1,29 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.460 -1.080 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.274 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 OXT GLY A 2 9.425 5.312 -0.007 1.00 0.00 O +TER 27 GLY A 2 +END diff --git a/2AA-1-large/val/VI-traj-arrays.npz b/2AA-1-large/val/VI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9cf7fb6743a05d5330058d620f65bdf6e6772fea --- /dev/null +++ b/2AA-1-large/val/VI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5511914e1e0b49f2ddfa437f11d53212fd088e3d397010ea62cdc41de8cd3b6a +size 706831835 diff --git a/2AA-1-large/val/VI-traj-state0.pdb b/2AA-1-large/val/VI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d9b158b1989237a6704d75d3a9a420c9facc4b3 --- /dev/null +++ b/2AA-1-large/val/VI-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.777 1.460 -1.074 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.339 1.274 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 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 OXT ILE A 2 9.440 5.328 0.075 1.00 0.00 O +TER 39 ILE A 2 +END diff --git a/2AA-1-large/val/VL-traj-arrays.npz b/2AA-1-large/val/VL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d405cd37914f3074236a58808ac6dd44c644eb27 --- /dev/null +++ b/2AA-1-large/val/VL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4e0d1d1edf50f675cdd559e0cbff8225590389a0300097457743d0da022575c1 +size 706834516 diff --git a/2AA-1-large/val/VL-traj-state0.pdb b/2AA-1-large/val/VL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1e60be9364ddf4fd0497bf815347b9e1f2a0ccfa --- /dev/null +++ b/2AA-1-large/val/VL-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-09 +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 -1.076 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.274 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 OXT LEU A 2 9.439 5.337 0.061 1.00 0.00 O +TER 39 LEU A 2 +END diff --git a/2AA-1-large/val/VP-traj-arrays.npz b/2AA-1-large/val/VP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..34bbe16410c14827a64e799d051c0df9d9e9b7b9 --- /dev/null +++ b/2AA-1-large/val/VP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:69374772ccf81e80adfaa65e280df40691c937bf1f28c35e04f311c8d10a6237 +size 602065624 diff --git a/2AA-1-large/val/VP-traj-state0.pdb b/2AA-1-large/val/VP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..570493fbab4f9c494a98bff273ebe2cce4495168 --- /dev/null +++ b/2AA-1-large/val/VP-traj-state0.pdb @@ -0,0 +1,36 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.456 -1.078 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.334 1.277 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 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 OXT PRO A 2 9.443 3.180 1.320 1.00 0.00 O +TER 34 PRO A 2 +END diff --git a/2AA-1-large/val/VQ-traj-arrays.npz b/2AA-1-large/val/VQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d93f5aedc9a04242d60d9185ed63bf920b154460 --- /dev/null +++ b/2AA-1-large/val/VQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:82d26d6412e685e29ac27a609cee35c83d515d2145b03c4918443229de58bf8f +size 670441993 diff --git a/2AA-1-large/val/VQ-traj-state0.pdb b/2AA-1-large/val/VQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aa77406efca9c91e9770c1deade90793a2bddf42 --- /dev/null +++ b/2AA-1-large/val/VQ-traj-state0.pdb @@ -0,0 +1,39 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-09 +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 1.461 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.274 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 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 OXT GLN A 2 9.440 5.326 0.071 1.00 0.00 O +TER 37 GLN A 2 +END diff --git a/2AA-1-large/val/WC-traj-arrays.npz b/2AA-1-large/val/WC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2867f35769cd18e6e4f904ea7ed7a9b7b9ae30aa --- /dev/null +++ b/2AA-1-large/val/WC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2fe1c531a8288757192d8c9fcffa162582d8e659a86a8cca3661840bd7ff6b8c +size 706545852 diff --git a/2AA-1-large/val/WC-traj-state0.pdb b/2AA-1-large/val/WC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7ebe404d3110c5afbf750a24f372b2bf1b3e0094 --- /dev/null +++ b/2AA-1-large/val/WC-traj-state0.pdb @@ -0,0 +1,41 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.633 1.437 -0.980 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.498 1.306 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 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 OXT CYS A 2 9.444 5.311 0.056 1.00 0.00 O +TER 39 CYS A 2 +END diff --git a/2AA-1-large/val/WH-traj-arrays.npz b/2AA-1-large/val/WH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a31ccc3db178653cefe1caa325bb7bdfb7cc0b35 --- /dev/null +++ b/2AA-1-large/val/WH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dc019b6648c3d2de5b6e7014f621572567957dd3b252651c548068743f582535 +size 816743784 diff --git a/2AA-1-large/val/WH-traj-state0.pdb b/2AA-1-large/val/WH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f3e3ea9f760a69c6f975f22db5e03029d025e00 --- /dev/null +++ b/2AA-1-large/val/WH-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.633 1.436 -0.980 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.501 1.306 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 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 OXT HIS A 2 9.472 5.220 0.083 1.00 0.00 O +TER 45 HIS A 2 +END diff --git a/2AA-1-large/val/WT-traj-arrays.npz b/2AA-1-large/val/WT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..838023f41dacf859fdfbac40d757567b88d1fbeb --- /dev/null +++ b/2AA-1-large/val/WT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:77714fd19b7cce6b086b16e022eeba6b1c10975fd2addff0644742685526d264 +size 761518473 diff --git a/2AA-1-large/val/WT-traj-state0.pdb b/2AA-1-large/val/WT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f635328185fa8a83064e76528147eb71e131c9b9 --- /dev/null +++ b/2AA-1-large/val/WT-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.506 1.303 0.848 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.620 1.438 -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 OXT THR A 2 9.446 5.311 0.045 1.00 0.00 O +TER 42 THR A 2 +END diff --git a/2AA-1-large/val/WY-traj-arrays.npz b/2AA-1-large/val/WY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..db9a8787511e64a14379c589f1f46ca87ad3ca8f --- /dev/null +++ b/2AA-1-large/val/WY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:78dc10f557d76f2e28519645dc29dfaa8ba1bdc4dff2d113953201c288102a4b +size 889974351 diff --git a/2AA-1-large/val/WY-traj-state0.pdb b/2AA-1-large/val/WY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..08136b9d64b9a316396cbf2d1d82d2d3eb4a7ffd --- /dev/null +++ b/2AA-1-large/val/WY-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.633 1.430 -0.978 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.508 1.319 0.852 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 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 OXT TYR A 2 9.472 5.226 0.073 1.00 0.00 O +TER 49 TYR A 2 +END diff --git a/2AA-1-large/val/YS-traj-arrays.npz b/2AA-1-large/val/YS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6c4e638ba3a5b08a8b664bcab4c3fb7ec7d9d599 --- /dev/null +++ b/2AA-1-large/val/YS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dc2d306ba62a95b5137a9f59a8cc4a718bf416f6514f882ba06dc1f1c67ad806 +size 651080960 diff --git a/2AA-1-large/val/YS-traj-state0.pdb b/2AA-1-large/val/YS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e129ba6f02278d978d0b826efa2619cec0cb362 --- /dev/null +++ b/2AA-1-large/val/YS-traj-state0.pdb @@ -0,0 +1,38 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.497 1.307 0.839 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.638 1.439 -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 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 OXT SER A 2 9.444 5.318 0.014 1.00 0.00 O +TER 36 SER A 2 +END diff --git a/2AA-1-large/val/YW-traj-arrays.npz b/2AA-1-large/val/YW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a8fc7b03a904b40a0ef51eb380ec3b7afc594368 --- /dev/null +++ b/2AA-1-large/val/YW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3d1b25e2286ad42436eb50ee8eebfd92eb97a23d347bd514045c339b253fb2d3 +size 889664463 diff --git a/2AA-1-large/val/YW-traj-state0.pdb b/2AA-1-large/val/YW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a0ae30c715f01efe6ecaa22d6f2270362c3f658d --- /dev/null +++ b/2AA-1-large/val/YW-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04 +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 1.309 0.844 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.638 1.439 -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 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 OXT TRP A 2 9.466 5.226 -0.009 1.00 0.00 O +TER 49 TRP A 2 +END