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- 2AA-1-large/test/AC-traj-arrays.npz +3 -0
- 2AA-1-large/test/AC-traj-state0.pdb +27 -0
- 2AA-1-large/test/AD-traj-arrays.npz +3 -0
- 2AA-1-large/test/AD-traj-state0.pdb +28 -0
- 2AA-1-large/test/AH-traj-arrays.npz +3 -0
- 2AA-1-large/test/AH-traj-state0.pdb +33 -0
- 2AA-1-large/test/AM-traj-arrays.npz +3 -0
- 2AA-1-large/test/AM-traj-state0.pdb +33 -0
- 2AA-1-large/test/AN-traj-arrays.npz +3 -0
- 2AA-1-large/test/AN-traj-state0.pdb +30 -0
- 2AA-1-large/test/AP-traj-arrays.npz +3 -0
- 2AA-1-large/test/AP-traj-state0.pdb +30 -0
- 2AA-1-large/test/AR-traj-arrays.npz +3 -0
- 2AA-1-large/test/AR-traj-state0.pdb +40 -0
- 2AA-1-large/test/AT-traj-arrays.npz +3 -0
- 2AA-1-large/test/AT-traj-state0.pdb +30 -0
- 2AA-1-large/test/CK-traj-arrays.npz +3 -0
- 2AA-1-large/test/CK-traj-state0.pdb +39 -0
- 2AA-1-large/test/CN-traj-arrays.npz +3 -0
- 2AA-1-large/test/CN-traj-state0.pdb +31 -0
- 2AA-1-large/test/CR-traj-arrays.npz +3 -0
- 2AA-1-large/test/CR-traj-state0.pdb +41 -0
- 2AA-1-large/test/CS-traj-arrays.npz +3 -0
- 2AA-1-large/test/CS-traj-state0.pdb +28 -0
- 2AA-1-large/test/CW-traj-arrays.npz +3 -0
- 2AA-1-large/test/CW-traj-state0.pdb +41 -0
- 2AA-1-large/test/DH-traj-arrays.npz +3 -0
- 2AA-1-large/test/DH-traj-state0.pdb +35 -0
- 2AA-1-large/test/DK-traj-arrays.npz +3 -0
- 2AA-1-large/test/DK-traj-state0.pdb +40 -0
- 2AA-1-large/test/DL-traj-arrays.npz +3 -0
- 2AA-1-large/test/DL-traj-state0.pdb +37 -0
- 2AA-1-large/test/DW-traj-arrays.npz +3 -0
- 2AA-1-large/test/DW-traj-state0.pdb +42 -0
- 2AA-1-large/test/EK-traj-arrays.npz +3 -0
- 2AA-1-large/test/EK-traj-state0.pdb +43 -0
- 2AA-1-large/test/EL-traj-arrays.npz +3 -0
- 2AA-1-large/test/EL-traj-state0.pdb +40 -0
- 2AA-1-large/test/ET-traj-arrays.npz +3 -0
- 2AA-1-large/test/ET-traj-state0.pdb +35 -0
- 2AA-1-large/test/EV-traj-arrays.npz +3 -0
- 2AA-1-large/test/EV-traj-state0.pdb +37 -0
- 2AA-1-large/test/EW-traj-arrays.npz +3 -0
- 2AA-1-large/test/EW-traj-state0.pdb +45 -0
- 2AA-1-large/test/EY-traj-arrays.npz +3 -0
- 2AA-1-large/test/EY-traj-state0.pdb +42 -0
- 2AA-1-large/test/FA-traj-arrays.npz +3 -0
- 2AA-1-large/test/FA-traj-state0.pdb +36 -0
- 2AA-1-large/test/FF-traj-arrays.npz +3 -0
- 2AA-1-large/test/FF-traj-state0.pdb +46 -0
2AA-1-large/test/AC-traj-arrays.npz
ADDED
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version https://git-lfs.github.com/spec/v1
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oid sha256:e976fbd55a248e9b8aa3a4a39acf02db86352eed3ba7c52a0162fa2194f3c83d
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size 450091707
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2AA-1-large/test/AC-traj-state0.pdb
ADDED
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@@ -0,0 +1,27 @@
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REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
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+
ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N
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| 3 |
+
ATOM 2 H2 ALA A 1 2.646 1.449 -0.990 1.00 0.00 H
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| 4 |
+
ATOM 3 H3 ALA A 1 2.495 1.312 0.839 1.00 0.00 H
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| 5 |
+
ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H
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| 6 |
+
ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C
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| 7 |
+
ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H
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| 8 |
+
ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C
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| 9 |
+
ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H
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| 10 |
+
ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H
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| 11 |
+
ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H
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| 12 |
+
ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C
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| 13 |
+
ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O
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| 14 |
+
ATOM 13 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N
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| 15 |
+
ATOM 14 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H
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| 16 |
+
ATOM 15 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C
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| 17 |
+
ATOM 16 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H
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| 18 |
+
ATOM 17 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C
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| 19 |
+
ATOM 18 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H
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| 20 |
+
ATOM 19 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H
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| 21 |
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ATOM 20 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S
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| 22 |
+
ATOM 21 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H
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| 23 |
+
ATOM 22 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C
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| 24 |
+
ATOM 23 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O
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| 25 |
+
ATOM 24 OXT CYS A 2 9.441 5.317 0.056 1.00 0.00 O
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| 26 |
+
TER 25 CYS A 2
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| 27 |
+
END
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2AA-1-large/test/AD-traj-arrays.npz
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version https://git-lfs.github.com/spec/v1
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oid sha256:5a0c6266639a3d5860bc7524bd6c2e52787bc9fd05525240568847595cff3a90
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+
size 468316690
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2AA-1-large/test/AD-traj-state0.pdb
ADDED
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@@ -0,0 +1,28 @@
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+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
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| 2 |
+
ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N
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| 3 |
+
ATOM 2 H2 ALA A 1 2.494 1.313 0.838 1.00 0.00 H
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| 4 |
+
ATOM 3 H3 ALA A 1 2.644 1.442 -0.988 1.00 0.00 H
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| 5 |
+
ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H
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| 6 |
+
ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C
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| 7 |
+
ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H
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| 8 |
+
ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C
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| 9 |
+
ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H
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| 10 |
+
ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H
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| 11 |
+
ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H
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| 12 |
+
ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C
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| 13 |
+
ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O
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| 14 |
+
ATOM 13 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N
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| 15 |
+
ATOM 14 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H
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| 16 |
+
ATOM 15 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C
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| 17 |
+
ATOM 16 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H
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| 18 |
+
ATOM 17 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C
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| 19 |
+
ATOM 18 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H
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| 20 |
+
ATOM 19 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H
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| 21 |
+
ATOM 20 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C
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| 22 |
+
ATOM 21 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O
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| 23 |
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ATOM 22 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O
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| 24 |
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ATOM 23 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C
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| 25 |
+
ATOM 24 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O
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| 26 |
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ATOM 25 OXT ASP A 2 9.435 5.329 0.115 1.00 0.00 O
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+
TER 26 ASP A 2
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END
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2AA-1-large/test/AH-traj-arrays.npz
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version https://git-lfs.github.com/spec/v1
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oid sha256:071d766e437ee25121b219c031dcd22f24486527ec42f58950713bcfaad4fc95
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+
size 549082373
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2AA-1-large/test/AH-traj-state0.pdb
ADDED
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+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
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| 2 |
+
ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N
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| 3 |
+
ATOM 2 H2 ALA A 1 2.640 1.450 -0.987 1.00 0.00 H
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| 4 |
+
ATOM 3 H3 ALA A 1 2.493 1.313 0.837 1.00 0.00 H
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| 5 |
+
ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H
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| 6 |
+
ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C
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| 7 |
+
ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H
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| 8 |
+
ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C
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| 9 |
+
ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H
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| 10 |
+
ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H
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| 11 |
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ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H
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| 12 |
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ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C
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| 13 |
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ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O
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| 14 |
+
ATOM 13 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N
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| 15 |
+
ATOM 14 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H
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| 16 |
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ATOM 15 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C
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| 17 |
+
ATOM 16 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H
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| 18 |
+
ATOM 17 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C
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| 19 |
+
ATOM 18 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H
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| 20 |
+
ATOM 19 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H
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| 21 |
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ATOM 20 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C
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| 22 |
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ATOM 21 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N
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| 23 |
+
ATOM 22 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C
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| 24 |
+
ATOM 23 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H
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| 25 |
+
ATOM 24 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N
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| 26 |
+
ATOM 25 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H
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| 27 |
+
ATOM 26 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C
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| 28 |
+
ATOM 27 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H
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| 29 |
+
ATOM 28 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C
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| 30 |
+
ATOM 29 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O
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| 31 |
+
ATOM 30 OXT HIS A 2 9.436 5.326 0.097 1.00 0.00 O
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| 32 |
+
TER 31 HIS A 2
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| 33 |
+
END
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2AA-1-large/test/AM-traj-arrays.npz
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version https://git-lfs.github.com/spec/v1
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oid sha256:28898e432c18b7efeee6b3a42f58c5e64f559357d9ed620816dfb4e9fc68d1d5
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| 3 |
+
size 549272109
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2AA-1-large/test/AM-traj-state0.pdb
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-10
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| 2 |
+
ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 ALA A 1 2.493 1.312 0.837 1.00 0.00 H
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| 4 |
+
ATOM 3 H3 ALA A 1 2.644 1.451 -0.989 1.00 0.00 H
|
| 5 |
+
ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H
|
| 11 |
+
ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 12 |
+
ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 13 |
+
ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 14 |
+
ATOM 13 N MET A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 15 |
+
ATOM 14 H MET A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 16 |
+
ATOM 15 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 17 |
+
ATOM 16 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 18 |
+
ATOM 17 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 19 |
+
ATOM 18 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 20 |
+
ATOM 19 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 21 |
+
ATOM 20 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C
|
| 22 |
+
ATOM 21 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H
|
| 23 |
+
ATOM 22 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H
|
| 24 |
+
ATOM 23 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S
|
| 25 |
+
ATOM 24 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C
|
| 26 |
+
ATOM 25 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H
|
| 27 |
+
ATOM 26 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H
|
| 28 |
+
ATOM 27 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H
|
| 29 |
+
ATOM 28 C MET A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 30 |
+
ATOM 29 O MET A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 31 |
+
ATOM 30 OXT MET A 2 9.440 5.322 0.069 1.00 0.00 O
|
| 32 |
+
TER 31 MET A 2
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| 33 |
+
END
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2AA-1-large/test/AN-traj-arrays.npz
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version https://git-lfs.github.com/spec/v1
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oid sha256:8736cfd1ddd5e377e68f34914d6a4abdb57e8617283f5890beb1b918086ef7ae
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| 3 |
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size 495067001
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2AA-1-large/test/AN-traj-state0.pdb
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|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 ALA A 1 2.643 1.446 -0.987 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 ALA A 1 2.496 1.311 0.838 1.00 0.00 H
|
| 5 |
+
ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H
|
| 11 |
+
ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 12 |
+
ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 13 |
+
ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 14 |
+
ATOM 13 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 15 |
+
ATOM 14 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 16 |
+
ATOM 15 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 17 |
+
ATOM 16 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 18 |
+
ATOM 17 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 19 |
+
ATOM 18 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 20 |
+
ATOM 19 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 21 |
+
ATOM 20 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C
|
| 22 |
+
ATOM 21 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O
|
| 23 |
+
ATOM 22 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N
|
| 24 |
+
ATOM 23 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H
|
| 25 |
+
ATOM 24 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H
|
| 26 |
+
ATOM 25 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 27 |
+
ATOM 26 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 28 |
+
ATOM 27 OXT ASN A 2 9.437 5.332 0.081 1.00 0.00 O
|
| 29 |
+
TER 28 ASN A 2
|
| 30 |
+
END
|
2AA-1-large/test/AP-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:1eabbbad01edd1514806c1e96ad0aa9a9feb21238f4c39d4e01ad757240228e5
|
| 3 |
+
size 504454087
|
2AA-1-large/test/AP-traj-state0.pdb
ADDED
|
@@ -0,0 +1,30 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 ALA A 1 2.492 1.304 0.834 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 ALA A 1 2.645 1.443 -0.989 1.00 0.00 H
|
| 5 |
+
ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H
|
| 11 |
+
ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 12 |
+
ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 13 |
+
ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 14 |
+
ATOM 13 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 15 |
+
ATOM 14 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C
|
| 16 |
+
ATOM 15 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H
|
| 17 |
+
ATOM 16 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H
|
| 18 |
+
ATOM 17 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C
|
| 19 |
+
ATOM 18 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H
|
| 20 |
+
ATOM 19 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H
|
| 21 |
+
ATOM 20 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C
|
| 22 |
+
ATOM 21 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H
|
| 23 |
+
ATOM 22 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H
|
| 24 |
+
ATOM 23 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C
|
| 25 |
+
ATOM 24 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H
|
| 26 |
+
ATOM 25 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C
|
| 27 |
+
ATOM 26 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O
|
| 28 |
+
ATOM 27 OXT PRO A 2 9.443 3.188 1.323 1.00 0.00 O
|
| 29 |
+
TER 28 PRO A 2
|
| 30 |
+
END
|
2AA-1-large/test/AR-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:f2e9b1103fbe7424f2b291ced451acda6c00ff2e5aa5138576f4fa0038b38892
|
| 3 |
+
size 689192331
|
2AA-1-large/test/AR-traj-state0.pdb
ADDED
|
@@ -0,0 +1,40 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 ALA A 1 2.641 1.443 -0.986 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 ALA A 1 2.496 1.311 0.839 1.00 0.00 H
|
| 5 |
+
ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H
|
| 11 |
+
ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 12 |
+
ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 13 |
+
ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 14 |
+
ATOM 13 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 15 |
+
ATOM 14 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 16 |
+
ATOM 15 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 17 |
+
ATOM 16 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 18 |
+
ATOM 17 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 19 |
+
ATOM 18 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 20 |
+
ATOM 19 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 21 |
+
ATOM 20 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C
|
| 22 |
+
ATOM 21 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H
|
| 23 |
+
ATOM 22 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H
|
| 24 |
+
ATOM 23 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C
|
| 25 |
+
ATOM 24 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H
|
| 26 |
+
ATOM 25 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H
|
| 27 |
+
ATOM 26 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N
|
| 28 |
+
ATOM 27 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H
|
| 29 |
+
ATOM 28 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C
|
| 30 |
+
ATOM 29 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N
|
| 31 |
+
ATOM 30 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H
|
| 32 |
+
ATOM 31 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H
|
| 33 |
+
ATOM 32 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N
|
| 34 |
+
ATOM 33 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H
|
| 35 |
+
ATOM 34 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H
|
| 36 |
+
ATOM 35 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 37 |
+
ATOM 36 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 38 |
+
ATOM 37 OXT ARG A 2 9.439 5.324 0.075 1.00 0.00 O
|
| 39 |
+
TER 38 ARG A 2
|
| 40 |
+
END
|
2AA-1-large/test/AT-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:946385f29dede965687941c7073649d677514a08f3a0319fb74b20cf91673bd9
|
| 3 |
+
size 505097300
|
2AA-1-large/test/AT-traj-state0.pdb
ADDED
|
@@ -0,0 +1,30 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 ALA A 1 2.629 1.451 -0.978 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 ALA A 1 2.501 1.309 0.844 1.00 0.00 H
|
| 5 |
+
ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H
|
| 11 |
+
ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 12 |
+
ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 13 |
+
ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 14 |
+
ATOM 13 N THR A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 15 |
+
ATOM 14 H THR A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 16 |
+
ATOM 15 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 17 |
+
ATOM 16 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 18 |
+
ATOM 17 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 19 |
+
ATOM 18 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H
|
| 20 |
+
ATOM 19 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C
|
| 21 |
+
ATOM 20 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H
|
| 22 |
+
ATOM 21 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H
|
| 23 |
+
ATOM 22 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H
|
| 24 |
+
ATOM 23 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O
|
| 25 |
+
ATOM 24 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H
|
| 26 |
+
ATOM 25 C THR A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 27 |
+
ATOM 26 O THR A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 28 |
+
ATOM 27 OXT THR A 2 9.443 5.318 0.044 1.00 0.00 O
|
| 29 |
+
TER 28 THR A 2
|
| 30 |
+
END
|
2AA-1-large/test/CK-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:73d70210cea52ee63c1742ed4e76bd44563ec10d22189747d444484e0a4c6302
|
| 3 |
+
size 670413737
|
2AA-1-large/test/CK-traj-state0.pdb
ADDED
|
@@ -0,0 +1,39 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 CYS A 1 2.509 1.310 0.852 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 CYS A 1 2.632 1.453 -0.981 1.00 0.00 H
|
| 5 |
+
ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S
|
| 12 |
+
ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H
|
| 13 |
+
ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 14 |
+
ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 15 |
+
ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 16 |
+
ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 17 |
+
ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 18 |
+
ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 19 |
+
ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 20 |
+
ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 21 |
+
ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 22 |
+
ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C
|
| 23 |
+
ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H
|
| 24 |
+
ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H
|
| 25 |
+
ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C
|
| 26 |
+
ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H
|
| 27 |
+
ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H
|
| 28 |
+
ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C
|
| 29 |
+
ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H
|
| 30 |
+
ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H
|
| 31 |
+
ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N
|
| 32 |
+
ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H
|
| 33 |
+
ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H
|
| 34 |
+
ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H
|
| 35 |
+
ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 36 |
+
ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 37 |
+
ATOM 36 OXT LYS A 2 9.440 5.325 0.067 1.00 0.00 O
|
| 38 |
+
TER 37 LYS A 2
|
| 39 |
+
END
|
2AA-1-large/test/CN-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:6cddb326d6dae4774042191fe8e8dc5c1c3c4c299030c82312937ea243f3d8e4
|
| 3 |
+
size 523349780
|
2AA-1-large/test/CN-traj-state0.pdb
ADDED
|
@@ -0,0 +1,31 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 CYS A 1 2.640 1.453 -0.986 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 CYS A 1 2.497 1.309 0.840 1.00 0.00 H
|
| 5 |
+
ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S
|
| 12 |
+
ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H
|
| 13 |
+
ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 14 |
+
ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 15 |
+
ATOM 14 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 16 |
+
ATOM 15 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 17 |
+
ATOM 16 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 18 |
+
ATOM 17 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 19 |
+
ATOM 18 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 20 |
+
ATOM 19 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 21 |
+
ATOM 20 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 22 |
+
ATOM 21 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C
|
| 23 |
+
ATOM 22 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O
|
| 24 |
+
ATOM 23 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N
|
| 25 |
+
ATOM 24 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H
|
| 26 |
+
ATOM 25 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H
|
| 27 |
+
ATOM 26 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 28 |
+
ATOM 27 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 29 |
+
ATOM 28 OXT ASN A 2 9.438 5.333 0.074 1.00 0.00 O
|
| 30 |
+
TER 29 ASN A 2
|
| 31 |
+
END
|
2AA-1-large/test/CR-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:7338a012cab99f1cc313725ee1eef4d7cc5559730fd576883c038374027e9281
|
| 3 |
+
size 707413566
|
2AA-1-large/test/CR-traj-state0.pdb
ADDED
|
@@ -0,0 +1,41 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 CYS A 1 2.640 1.445 -0.985 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 CYS A 1 2.498 1.309 0.841 1.00 0.00 H
|
| 5 |
+
ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S
|
| 12 |
+
ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H
|
| 13 |
+
ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 14 |
+
ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 15 |
+
ATOM 14 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 16 |
+
ATOM 15 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 17 |
+
ATOM 16 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 18 |
+
ATOM 17 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 19 |
+
ATOM 18 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 20 |
+
ATOM 19 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 21 |
+
ATOM 20 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 22 |
+
ATOM 21 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C
|
| 23 |
+
ATOM 22 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H
|
| 24 |
+
ATOM 23 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H
|
| 25 |
+
ATOM 24 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C
|
| 26 |
+
ATOM 25 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H
|
| 27 |
+
ATOM 26 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H
|
| 28 |
+
ATOM 27 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N
|
| 29 |
+
ATOM 28 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H
|
| 30 |
+
ATOM 29 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C
|
| 31 |
+
ATOM 30 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N
|
| 32 |
+
ATOM 31 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H
|
| 33 |
+
ATOM 32 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H
|
| 34 |
+
ATOM 33 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N
|
| 35 |
+
ATOM 34 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H
|
| 36 |
+
ATOM 35 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H
|
| 37 |
+
ATOM 36 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 38 |
+
ATOM 37 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 39 |
+
ATOM 38 OXT ARG A 2 9.440 5.325 0.068 1.00 0.00 O
|
| 40 |
+
TER 39 ARG A 2
|
| 41 |
+
END
|
2AA-1-large/test/CS-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:0180f142fe040c5ff9c58f03ecf04300af26f300ba04552906fbc081a9c0a7bc
|
| 3 |
+
size 467925028
|
2AA-1-large/test/CS-traj-state0.pdb
ADDED
|
@@ -0,0 +1,28 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 CYS A 1 2.495 1.315 0.840 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 CYS A 1 2.642 1.445 -0.987 1.00 0.00 H
|
| 5 |
+
ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S
|
| 12 |
+
ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H
|
| 13 |
+
ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 14 |
+
ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 15 |
+
ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 16 |
+
ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 17 |
+
ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 18 |
+
ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 19 |
+
ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 20 |
+
ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 21 |
+
ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 22 |
+
ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O
|
| 23 |
+
ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H
|
| 24 |
+
ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 25 |
+
ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 26 |
+
ATOM 25 OXT SER A 2 9.441 5.322 0.052 1.00 0.00 O
|
| 27 |
+
TER 26 SER A 2
|
| 28 |
+
END
|
2AA-1-large/test/CW-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:7bb2eca326c589f0f7dd2ccb7b26a2f825918f213641ea55fcaa52eb8171c9fa
|
| 3 |
+
size 706888885
|
2AA-1-large/test/CW-traj-state0.pdb
ADDED
|
@@ -0,0 +1,41 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 CYS A 1 2.495 1.314 0.839 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 CYS A 1 2.644 1.444 -0.989 1.00 0.00 H
|
| 5 |
+
ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S
|
| 12 |
+
ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H
|
| 13 |
+
ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 14 |
+
ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 15 |
+
ATOM 14 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 16 |
+
ATOM 15 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 17 |
+
ATOM 16 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 18 |
+
ATOM 17 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 19 |
+
ATOM 18 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 20 |
+
ATOM 19 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 21 |
+
ATOM 20 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 22 |
+
ATOM 21 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C
|
| 23 |
+
ATOM 22 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C
|
| 24 |
+
ATOM 23 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H
|
| 25 |
+
ATOM 24 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N
|
| 26 |
+
ATOM 25 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H
|
| 27 |
+
ATOM 26 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C
|
| 28 |
+
ATOM 27 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C
|
| 29 |
+
ATOM 28 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H
|
| 30 |
+
ATOM 29 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C
|
| 31 |
+
ATOM 30 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H
|
| 32 |
+
ATOM 31 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C
|
| 33 |
+
ATOM 32 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H
|
| 34 |
+
ATOM 33 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C
|
| 35 |
+
ATOM 34 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H
|
| 36 |
+
ATOM 35 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C
|
| 37 |
+
ATOM 36 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 38 |
+
ATOM 37 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 39 |
+
ATOM 38 OXT TRP A 2 9.436 5.329 0.036 1.00 0.00 O
|
| 40 |
+
TER 39 TRP A 2
|
| 41 |
+
END
|
2AA-1-large/test/DH-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:67c8104a0f129ef2309ae249063f90548a0cb273e212334803289c7a51780213
|
| 3 |
+
size 596679822
|
2AA-1-large/test/DH-traj-state0.pdb
ADDED
|
@@ -0,0 +1,35 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 ASP A 1 2.644 1.448 -0.988 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 ASP A 1 2.494 1.309 0.837 1.00 0.00 H
|
| 5 |
+
ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C
|
| 12 |
+
ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O
|
| 13 |
+
ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O
|
| 14 |
+
ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 15 |
+
ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 16 |
+
ATOM 15 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 17 |
+
ATOM 16 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 18 |
+
ATOM 17 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 19 |
+
ATOM 18 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 20 |
+
ATOM 19 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 21 |
+
ATOM 20 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 22 |
+
ATOM 21 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 23 |
+
ATOM 22 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C
|
| 24 |
+
ATOM 23 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N
|
| 25 |
+
ATOM 24 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C
|
| 26 |
+
ATOM 25 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H
|
| 27 |
+
ATOM 26 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N
|
| 28 |
+
ATOM 27 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H
|
| 29 |
+
ATOM 28 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C
|
| 30 |
+
ATOM 29 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H
|
| 31 |
+
ATOM 30 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 32 |
+
ATOM 31 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 33 |
+
ATOM 32 OXT HIS A 2 9.437 5.331 0.078 1.00 0.00 O
|
| 34 |
+
TER 33 HIS A 2
|
| 35 |
+
END
|
2AA-1-large/test/DK-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:1b8274e9cec62ac88c05182c51e22038e256a37a2192dc462d0fa36e7aef36e0
|
| 3 |
+
size 617613670
|
2AA-1-large/test/DK-traj-state0.pdb
ADDED
|
@@ -0,0 +1,40 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 ASP A 1 2.633 1.451 -0.981 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 ASP A 1 2.507 1.317 0.852 1.00 0.00 H
|
| 5 |
+
ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C
|
| 12 |
+
ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O
|
| 13 |
+
ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O
|
| 14 |
+
ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 15 |
+
ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 16 |
+
ATOM 15 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 17 |
+
ATOM 16 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 18 |
+
ATOM 17 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 19 |
+
ATOM 18 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 20 |
+
ATOM 19 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 21 |
+
ATOM 20 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 22 |
+
ATOM 21 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 23 |
+
ATOM 22 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C
|
| 24 |
+
ATOM 23 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H
|
| 25 |
+
ATOM 24 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H
|
| 26 |
+
ATOM 25 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C
|
| 27 |
+
ATOM 26 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H
|
| 28 |
+
ATOM 27 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H
|
| 29 |
+
ATOM 28 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C
|
| 30 |
+
ATOM 29 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H
|
| 31 |
+
ATOM 30 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H
|
| 32 |
+
ATOM 31 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N
|
| 33 |
+
ATOM 32 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H
|
| 34 |
+
ATOM 33 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H
|
| 35 |
+
ATOM 34 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H
|
| 36 |
+
ATOM 35 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 37 |
+
ATOM 36 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 38 |
+
ATOM 37 OXT LYS A 2 9.441 5.327 0.055 1.00 0.00 O
|
| 39 |
+
TER 38 LYS A 2
|
| 40 |
+
END
|
2AA-1-large/test/DL-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:7b59b8e8ce5312315173cfc71b23b7e198325c3e72a3901f0d53008775226314
|
| 3 |
+
size 633199297
|
2AA-1-large/test/DL-traj-state0.pdb
ADDED
|
@@ -0,0 +1,37 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 ASP A 1 2.495 1.310 0.838 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 ASP A 1 2.638 1.448 -0.985 1.00 0.00 H
|
| 5 |
+
ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C
|
| 12 |
+
ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O
|
| 13 |
+
ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O
|
| 14 |
+
ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 15 |
+
ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 16 |
+
ATOM 15 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 17 |
+
ATOM 16 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 18 |
+
ATOM 17 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 19 |
+
ATOM 18 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 20 |
+
ATOM 19 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 21 |
+
ATOM 20 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 22 |
+
ATOM 21 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 23 |
+
ATOM 22 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C
|
| 24 |
+
ATOM 23 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H
|
| 25 |
+
ATOM 24 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C
|
| 26 |
+
ATOM 25 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H
|
| 27 |
+
ATOM 26 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H
|
| 28 |
+
ATOM 27 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H
|
| 29 |
+
ATOM 28 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C
|
| 30 |
+
ATOM 29 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H
|
| 31 |
+
ATOM 30 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H
|
| 32 |
+
ATOM 31 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H
|
| 33 |
+
ATOM 32 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 34 |
+
ATOM 33 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 35 |
+
ATOM 34 OXT LEU A 2 9.440 5.339 0.048 1.00 0.00 O
|
| 36 |
+
TER 35 LEU A 2
|
| 37 |
+
END
|
2AA-1-large/test/DW-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:25d588f757142f50ae6c5cf0e928196a11e7d5aef8f36a7211ab4614b7731276
|
| 3 |
+
size 724943186
|
2AA-1-large/test/DW-traj-state0.pdb
ADDED
|
@@ -0,0 +1,42 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 ASP A 1 2.643 1.451 -0.988 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 ASP A 1 2.496 1.307 0.838 1.00 0.00 H
|
| 5 |
+
ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C
|
| 12 |
+
ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O
|
| 13 |
+
ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O
|
| 14 |
+
ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 15 |
+
ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 16 |
+
ATOM 15 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 17 |
+
ATOM 16 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 18 |
+
ATOM 17 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 19 |
+
ATOM 18 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 20 |
+
ATOM 19 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 21 |
+
ATOM 20 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 22 |
+
ATOM 21 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 23 |
+
ATOM 22 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C
|
| 24 |
+
ATOM 23 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C
|
| 25 |
+
ATOM 24 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H
|
| 26 |
+
ATOM 25 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N
|
| 27 |
+
ATOM 26 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H
|
| 28 |
+
ATOM 27 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C
|
| 29 |
+
ATOM 28 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C
|
| 30 |
+
ATOM 29 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H
|
| 31 |
+
ATOM 30 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C
|
| 32 |
+
ATOM 31 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H
|
| 33 |
+
ATOM 32 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C
|
| 34 |
+
ATOM 33 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H
|
| 35 |
+
ATOM 34 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C
|
| 36 |
+
ATOM 35 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H
|
| 37 |
+
ATOM 36 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C
|
| 38 |
+
ATOM 37 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 39 |
+
ATOM 38 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 40 |
+
ATOM 39 OXT TRP A 2 9.436 5.333 0.022 1.00 0.00 O
|
| 41 |
+
TER 40 TRP A 2
|
| 42 |
+
END
|
2AA-1-large/test/EK-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:bd13bec551d0b7dafdd4bd3dbf6c39530fcc16bdcd85281894ab5cdc17fc65d2
|
| 3 |
+
size 743477190
|
2AA-1-large/test/EK-traj-state0.pdb
ADDED
|
@@ -0,0 +1,43 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 GLU A 1 2.641 1.438 -0.986 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 GLU A 1 2.499 1.306 0.842 1.00 0.00 H
|
| 5 |
+
ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C
|
| 12 |
+
ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H
|
| 13 |
+
ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H
|
| 14 |
+
ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C
|
| 15 |
+
ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O
|
| 16 |
+
ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O
|
| 17 |
+
ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 18 |
+
ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 19 |
+
ATOM 18 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 20 |
+
ATOM 19 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 21 |
+
ATOM 20 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 22 |
+
ATOM 21 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 23 |
+
ATOM 22 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 24 |
+
ATOM 23 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 25 |
+
ATOM 24 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 26 |
+
ATOM 25 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C
|
| 27 |
+
ATOM 26 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H
|
| 28 |
+
ATOM 27 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H
|
| 29 |
+
ATOM 28 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C
|
| 30 |
+
ATOM 29 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H
|
| 31 |
+
ATOM 30 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H
|
| 32 |
+
ATOM 31 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C
|
| 33 |
+
ATOM 32 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H
|
| 34 |
+
ATOM 33 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H
|
| 35 |
+
ATOM 34 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N
|
| 36 |
+
ATOM 35 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H
|
| 37 |
+
ATOM 36 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H
|
| 38 |
+
ATOM 37 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H
|
| 39 |
+
ATOM 38 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 40 |
+
ATOM 39 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 41 |
+
ATOM 40 OXT LYS A 2 9.440 5.325 0.059 1.00 0.00 O
|
| 42 |
+
TER 41 LYS A 2
|
| 43 |
+
END
|
2AA-1-large/test/EL-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:81e24159a360e3d794f56bd2be7c3dd4b0039d606d9a0e95ea9e06c135f8f77f
|
| 3 |
+
size 687861332
|
2AA-1-large/test/EL-traj-state0.pdb
ADDED
|
@@ -0,0 +1,40 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 GLU A 1 2.493 1.309 0.836 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 GLU A 1 2.641 1.444 -0.986 1.00 0.00 H
|
| 5 |
+
ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C
|
| 12 |
+
ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H
|
| 13 |
+
ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H
|
| 14 |
+
ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C
|
| 15 |
+
ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O
|
| 16 |
+
ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O
|
| 17 |
+
ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 18 |
+
ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 19 |
+
ATOM 18 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 20 |
+
ATOM 19 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 21 |
+
ATOM 20 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 22 |
+
ATOM 21 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 23 |
+
ATOM 22 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 24 |
+
ATOM 23 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 25 |
+
ATOM 24 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 26 |
+
ATOM 25 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C
|
| 27 |
+
ATOM 26 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H
|
| 28 |
+
ATOM 27 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C
|
| 29 |
+
ATOM 28 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H
|
| 30 |
+
ATOM 29 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H
|
| 31 |
+
ATOM 30 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H
|
| 32 |
+
ATOM 31 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C
|
| 33 |
+
ATOM 32 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H
|
| 34 |
+
ATOM 33 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H
|
| 35 |
+
ATOM 34 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H
|
| 36 |
+
ATOM 35 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 37 |
+
ATOM 36 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 38 |
+
ATOM 37 OXT LEU A 2 9.440 5.337 0.052 1.00 0.00 O
|
| 39 |
+
TER 38 LEU A 2
|
| 40 |
+
END
|
2AA-1-large/test/ET-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:b4696d8fb90cf66d88afad367af38770c8cfebfcb4d56ec6893ed1d05d85e851
|
| 3 |
+
size 596068553
|
2AA-1-large/test/ET-traj-state0.pdb
ADDED
|
@@ -0,0 +1,35 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 GLU A 1 2.497 1.306 0.839 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 GLU A 1 2.633 1.445 -0.981 1.00 0.00 H
|
| 5 |
+
ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C
|
| 12 |
+
ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H
|
| 13 |
+
ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H
|
| 14 |
+
ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C
|
| 15 |
+
ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O
|
| 16 |
+
ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O
|
| 17 |
+
ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 18 |
+
ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 19 |
+
ATOM 18 N THR A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 20 |
+
ATOM 19 H THR A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 21 |
+
ATOM 20 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 22 |
+
ATOM 21 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 23 |
+
ATOM 22 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 24 |
+
ATOM 23 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H
|
| 25 |
+
ATOM 24 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C
|
| 26 |
+
ATOM 25 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H
|
| 27 |
+
ATOM 26 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H
|
| 28 |
+
ATOM 27 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H
|
| 29 |
+
ATOM 28 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O
|
| 30 |
+
ATOM 29 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H
|
| 31 |
+
ATOM 30 C THR A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 32 |
+
ATOM 31 O THR A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 33 |
+
ATOM 32 OXT THR A 2 9.443 5.319 0.030 1.00 0.00 O
|
| 34 |
+
TER 33 THR A 2
|
| 35 |
+
END
|
2AA-1-large/test/EV-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:900f53940e5b3bf61868bd16104d8f9671189ecefa48bc16245b5ac75795adde
|
| 3 |
+
size 620030434
|
2AA-1-large/test/EV-traj-state0.pdb
ADDED
|
@@ -0,0 +1,37 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-05
|
| 2 |
+
ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 GLU A 1 2.496 1.300 0.837 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 GLU A 1 2.640 1.450 -0.986 1.00 0.00 H
|
| 5 |
+
ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C
|
| 12 |
+
ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H
|
| 13 |
+
ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H
|
| 14 |
+
ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C
|
| 15 |
+
ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O
|
| 16 |
+
ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O
|
| 17 |
+
ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 18 |
+
ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 19 |
+
ATOM 18 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 20 |
+
ATOM 19 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 21 |
+
ATOM 20 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 22 |
+
ATOM 21 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 23 |
+
ATOM 22 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 24 |
+
ATOM 23 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 25 |
+
ATOM 24 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C
|
| 26 |
+
ATOM 25 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H
|
| 27 |
+
ATOM 26 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H
|
| 28 |
+
ATOM 27 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H
|
| 29 |
+
ATOM 28 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C
|
| 30 |
+
ATOM 29 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H
|
| 31 |
+
ATOM 30 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H
|
| 32 |
+
ATOM 31 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H
|
| 33 |
+
ATOM 32 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 34 |
+
ATOM 33 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 35 |
+
ATOM 34 OXT VAL A 2 9.441 5.326 0.059 1.00 0.00 O
|
| 36 |
+
TER 35 VAL A 2
|
| 37 |
+
END
|
2AA-1-large/test/EW-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:fe8221744b3cc5c30ae00b3281bf5ce3b1c1cebbfe7293ad281696f1a8cda73b
|
| 3 |
+
size 779809362
|
2AA-1-large/test/EW-traj-state0.pdb
ADDED
|
@@ -0,0 +1,45 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 GLU A 1 2.648 1.442 -0.991 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 GLU A 1 2.490 1.307 0.833 1.00 0.00 H
|
| 5 |
+
ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C
|
| 12 |
+
ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H
|
| 13 |
+
ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H
|
| 14 |
+
ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C
|
| 15 |
+
ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O
|
| 16 |
+
ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O
|
| 17 |
+
ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 18 |
+
ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 19 |
+
ATOM 18 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 20 |
+
ATOM 19 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 21 |
+
ATOM 20 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 22 |
+
ATOM 21 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 23 |
+
ATOM 22 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 24 |
+
ATOM 23 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 25 |
+
ATOM 24 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 26 |
+
ATOM 25 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C
|
| 27 |
+
ATOM 26 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C
|
| 28 |
+
ATOM 27 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H
|
| 29 |
+
ATOM 28 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N
|
| 30 |
+
ATOM 29 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H
|
| 31 |
+
ATOM 30 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C
|
| 32 |
+
ATOM 31 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C
|
| 33 |
+
ATOM 32 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H
|
| 34 |
+
ATOM 33 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C
|
| 35 |
+
ATOM 34 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H
|
| 36 |
+
ATOM 35 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C
|
| 37 |
+
ATOM 36 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H
|
| 38 |
+
ATOM 37 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C
|
| 39 |
+
ATOM 38 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H
|
| 40 |
+
ATOM 39 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C
|
| 41 |
+
ATOM 40 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 42 |
+
ATOM 41 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 43 |
+
ATOM 42 OXT TRP A 2 9.436 5.330 0.027 1.00 0.00 O
|
| 44 |
+
TER 43 TRP A 2
|
| 45 |
+
END
|
2AA-1-large/test/EY-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:37ca6b8e48b3190cbf7a7eef89c73002190c95ea9a842410e5775f940bb13f41
|
| 3 |
+
size 724984427
|
2AA-1-large/test/EY-traj-state0.pdb
ADDED
|
@@ -0,0 +1,42 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 GLU A 1 2.645 1.444 -0.990 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 GLU A 1 2.491 1.305 0.834 1.00 0.00 H
|
| 5 |
+
ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C
|
| 12 |
+
ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H
|
| 13 |
+
ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H
|
| 14 |
+
ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C
|
| 15 |
+
ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O
|
| 16 |
+
ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O
|
| 17 |
+
ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 18 |
+
ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 19 |
+
ATOM 18 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 20 |
+
ATOM 19 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 21 |
+
ATOM 20 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 22 |
+
ATOM 21 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 23 |
+
ATOM 22 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 24 |
+
ATOM 23 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 25 |
+
ATOM 24 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 26 |
+
ATOM 25 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C
|
| 27 |
+
ATOM 26 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C
|
| 28 |
+
ATOM 27 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H
|
| 29 |
+
ATOM 28 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C
|
| 30 |
+
ATOM 29 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H
|
| 31 |
+
ATOM 30 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C
|
| 32 |
+
ATOM 31 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O
|
| 33 |
+
ATOM 32 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H
|
| 34 |
+
ATOM 33 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C
|
| 35 |
+
ATOM 34 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H
|
| 36 |
+
ATOM 35 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C
|
| 37 |
+
ATOM 36 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H
|
| 38 |
+
ATOM 37 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 39 |
+
ATOM 38 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 40 |
+
ATOM 39 OXT TYR A 2 9.436 5.335 0.070 1.00 0.00 O
|
| 41 |
+
TER 40 TYR A 2
|
| 42 |
+
END
|
2AA-1-large/test/FA-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:f15ec3bac00d037dca92b15492d3d4bd66667ec0da72c5abccd513180cf14c5b
|
| 3 |
+
size 614209539
|
2AA-1-large/test/FA-traj-state0.pdb
ADDED
|
@@ -0,0 +1,36 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 PHE A 1 2.492 1.305 0.834 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 PHE A 1 2.644 1.444 -0.988 1.00 0.00 H
|
| 5 |
+
ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C
|
| 12 |
+
ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C
|
| 13 |
+
ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H
|
| 14 |
+
ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C
|
| 15 |
+
ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H
|
| 16 |
+
ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C
|
| 17 |
+
ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H
|
| 18 |
+
ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C
|
| 19 |
+
ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H
|
| 20 |
+
ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C
|
| 21 |
+
ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H
|
| 22 |
+
ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 23 |
+
ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 24 |
+
ATOM 23 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 25 |
+
ATOM 24 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 26 |
+
ATOM 25 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 27 |
+
ATOM 26 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 28 |
+
ATOM 27 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 29 |
+
ATOM 28 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 30 |
+
ATOM 29 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H
|
| 31 |
+
ATOM 30 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 32 |
+
ATOM 31 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 33 |
+
ATOM 32 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 34 |
+
ATOM 33 OXT ALA A 2 9.444 5.307 -0.015 1.00 0.00 O
|
| 35 |
+
TER 34 ALA A 2
|
| 36 |
+
END
|
2AA-1-large/test/FF-traj-arrays.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:242c57f81ca04d054312eaaa424b43af4c18a614184ff22fedd07f8bc7554e70
|
| 3 |
+
size 782439772
|
2AA-1-large/test/FF-traj-state0.pdb
ADDED
|
@@ -0,0 +1,46 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-04
|
| 2 |
+
ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N
|
| 3 |
+
ATOM 2 H2 PHE A 1 2.495 1.308 0.838 1.00 0.00 H
|
| 4 |
+
ATOM 3 H3 PHE A 1 2.639 1.443 -0.985 1.00 0.00 H
|
| 5 |
+
ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H
|
| 6 |
+
ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C
|
| 7 |
+
ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H
|
| 8 |
+
ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C
|
| 9 |
+
ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H
|
| 10 |
+
ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H
|
| 11 |
+
ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C
|
| 12 |
+
ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C
|
| 13 |
+
ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H
|
| 14 |
+
ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C
|
| 15 |
+
ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H
|
| 16 |
+
ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C
|
| 17 |
+
ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H
|
| 18 |
+
ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C
|
| 19 |
+
ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H
|
| 20 |
+
ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C
|
| 21 |
+
ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H
|
| 22 |
+
ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C
|
| 23 |
+
ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O
|
| 24 |
+
ATOM 23 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N
|
| 25 |
+
ATOM 24 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H
|
| 26 |
+
ATOM 25 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C
|
| 27 |
+
ATOM 26 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H
|
| 28 |
+
ATOM 27 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C
|
| 29 |
+
ATOM 28 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H
|
| 30 |
+
ATOM 29 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H
|
| 31 |
+
ATOM 30 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C
|
| 32 |
+
ATOM 31 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C
|
| 33 |
+
ATOM 32 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H
|
| 34 |
+
ATOM 33 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C
|
| 35 |
+
ATOM 34 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H
|
| 36 |
+
ATOM 35 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C
|
| 37 |
+
ATOM 36 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H
|
| 38 |
+
ATOM 37 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C
|
| 39 |
+
ATOM 38 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H
|
| 40 |
+
ATOM 39 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C
|
| 41 |
+
ATOM 40 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H
|
| 42 |
+
ATOM 41 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C
|
| 43 |
+
ATOM 42 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O
|
| 44 |
+
ATOM 43 OXT PHE A 2 9.439 5.330 0.049 1.00 0.00 O
|
| 45 |
+
TER 44 PHE A 2
|
| 46 |
+
END
|