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ala_ala_ala_drude.pdb 4.58 KB
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Added 2019 CHARMM polarizable force field  
peastman committed
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REMARK   1 CREATED WITH OPENMM 7.5, 2020-06-04
ATOM      1  N   ALA A   1       0.072  -0.034  -0.113  1.00  0.00           N  
ATOM      2 DN   ALA A   1       0.024  -0.103  -0.101  1.00  0.00          EP  
ATOM      3  H   ALA A   1      -0.396   0.850  -0.349  1.00  0.00           H  
ATOM      4  H2  ALA A   1      -0.547  -0.623   0.444  1.00  0.00           H  
ATOM      5  H3  ALA A   1       0.343  -0.509  -0.974  1.00  0.00           H  
ATOM      6  CA  ALA A   1       1.286   0.359   0.692  1.00  0.00           C  
ATOM      7 DCA  ALA A   1       1.247   0.375   0.636  1.00  0.00          EP  
ATOM      8  HA  ALA A   1       0.730   0.825   1.494  1.00  0.00           H  
ATOM      9  C   ALA A   1       1.986   1.606   0.031  1.00  0.00           C  
ATOM     10 DC   ALA A   1       1.956   1.579   0.036  1.00  0.00          EP  
ATOM     11  O   ALA A   1       1.230   2.563  -0.208  1.00  0.00           O  
ATOM     12 DO   ALA A   1       1.219   2.525  -0.201  1.00  0.00          EP  
ATOM     13 LPOA ALA A   1       0.996   2.412  -0.097  1.00  0.00          EP  
ATOM     14 LPOB ALA A   1       1.458   2.722  -0.321  1.00  0.00          EP  
ATOM     15  CB  ALA A   1       2.135  -0.773   1.297  1.00  0.00           C  
ATOM     16 DCB  ALA A   1       2.057  -0.772   1.289  1.00  0.00          EP  
ATOM     17  HB1 ALA A   1       2.779  -1.237   0.521  1.00  0.00           H  
ATOM     18  HB2 ALA A   1       1.483  -1.559   1.736  1.00  0.00           H  
ATOM     19  HB3 ALA A   1       2.788  -0.373   2.102  1.00  0.00           H  
ATOM     20  N   ALA A   2       3.340   1.626  -0.172  1.00  0.00           N  
ATOM     21 DN   ALA A   2       3.289   1.631  -0.202  1.00  0.00          EP  
ATOM     22  H   ALA A   2       3.913   0.773  -0.267  1.00  0.00           H  
ATOM     23  CA  ALA A   2       3.977   2.932  -0.230  1.00  0.00           C  
ATOM     24 DCA  ALA A   2       3.990   2.909  -0.215  1.00  0.00          EP  
ATOM     25  HA  ALA A   2       3.675   3.404   0.715  1.00  0.00           H  
ATOM     26  C   ALA A   2       5.518   2.682  -0.121  1.00  0.00           C  
ATOM     27 DC   ALA A   2       5.487   2.654  -0.128  1.00  0.00          EP  
ATOM     28  O   ALA A   2       5.947   1.505  -0.133  1.00  0.00           O  
ATOM     29 DO   ALA A   2       5.889   1.489  -0.137  1.00  0.00          EP  
ATOM     30 LPOA ALA A   2       5.668   1.399  -0.158  1.00  0.00          EP  
ATOM     31 LPOB ALA A   2       6.229   1.603  -0.108  1.00  0.00          EP  
ATOM     32  CB  ALA A   2       3.712   3.828  -1.442  1.00  0.00           C  
ATOM     33 DCB  ALA A   2       3.662   3.802  -1.434  1.00  0.00          EP  
ATOM     34  HB1 ALA A   2       2.636   4.055  -1.572  1.00  0.00           H  
ATOM     35  HB2 ALA A   2       4.080   3.339  -2.370  1.00  0.00           H  
ATOM     36  HB3 ALA A   2       4.238   4.801  -1.334  1.00  0.00           H  
ATOM     37  N   ALA A   3       6.281   3.795  -0.031  1.00  0.00           N  
ATOM     38 DN   ALA A   3       6.275   3.733  -0.037  1.00  0.00          EP  
ATOM     39  H   ALA A   3       5.825   4.723   0.051  1.00  0.00           H  
ATOM     40  CA  ALA A   3       7.692   3.798   0.060  1.00  0.00           C  
ATOM     41 DCA  ALA A   3       7.707   3.802   0.068  1.00  0.00          EP  
ATOM     42  HA  ALA A   3       8.015   3.302  -0.864  1.00  0.00           H  
ATOM     43  C   ALA A   3       8.044   5.364   0.125  1.00  0.00           C  
ATOM     44 DC   ALA A   3       8.018   5.323   0.136  1.00  0.00          EP  
ATOM     45  CB  ALA A   3       8.274   3.163   1.304  1.00  0.00           C  
ATOM     46 DCB  ALA A   3       8.233   3.093   1.333  1.00  0.00          EP  
ATOM     47  HB1 ALA A   3       8.009   2.087   1.363  1.00  0.00           H  
ATOM     48  HB2 ALA A   3       7.899   3.666   2.221  1.00  0.00           H  
ATOM     49  HB3 ALA A   3       9.384   3.230   1.300  1.00  0.00           H  
ATOM     50  O   ALA A   3       7.074   6.193   0.135  1.00  0.00           O  
ATOM     51 DOT1 ALA A   3       7.032   6.119   0.127  1.00  0.00          EP  
ATOM     52  OXT ALA A   3       9.258   5.664   0.187  1.00  0.00           O  
ATOM     53 DOT2 ALA A   3       9.219   5.692   0.188  1.00  0.00          EP  
ATOM     54 LPT1 ALA A   3       7.196   6.521   0.158  1.00  0.00          EP  
ATOM     55 LPT2 ALA A   3       6.769   6.022   0.114  1.00  0.00          EP  
ATOM     56 LPT3 ALA A   3       9.295   6.011   0.208  1.00  0.00          EP  
ATOM     57 LPT4 ALA A   3       9.454   5.374   0.178  1.00  0.00          EP  
TER      58      ALA A   3
END