diff test-data/ligand2_docked_flex.pdbqt @ 9:90ea16534012 draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
author bgruening
date Tue, 21 Dec 2021 14:18:33 +0000
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ligand2_docked_flex.pdbqt	Tue Dec 21 14:18:33 2021 +0000
@@ -0,0 +1,549 @@
+MODEL 1
+REMARK VINA RESULT:    -7.600      0.000      0.000
+REMARK INTER + INTRA:         -10.239
+REMARK INTER:                  -8.955
+REMARK INTRA:                  -1.284
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      12.578  60.281  13.517  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      16.834  57.607  13.652  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      13.320  59.001  13.210  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      14.660  58.855  13.539  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      15.377  57.693  13.265  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      14.694  56.642  12.630  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      13.340  56.755  12.276  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      12.683  57.945  12.576  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      12.592  55.648  11.585  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      15.391  54.319  13.082  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      15.388  55.429  12.321  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      14.594  54.076  13.979  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      15.906  55.404  11.484  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      16.496  53.337  12.809  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      18.075  54.029  14.409  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      17.777  53.875  13.023  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.598  51.712  10.433  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.615  53.704   9.553  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.138  53.432   8.955  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 2
+REMARK VINA RESULT:    -7.516      1.384      2.651
+REMARK INTER + INTRA:         -10.141
+REMARK INTER:                  -9.075
+REMARK INTRA:                  -1.066
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      13.037  60.038  13.137  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      13.429  55.125  12.138  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      13.874  58.781  13.102  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      13.339  57.577  12.665  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      14.080  56.398  12.626  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      15.417  56.456  13.051  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      15.992  57.653  13.505  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      15.196  58.795  13.522  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      17.418  57.737  13.977  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      16.829  54.757  11.951  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      16.219  55.269  13.036  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      17.032  55.360  10.905  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      16.333  54.789  13.888  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      17.249  53.317  12.051  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      15.728  52.068  13.339  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      16.163  52.424  12.029  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.324  51.748  10.489  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.746  53.463   9.588  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.272  52.972   9.154  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 3
+REMARK VINA RESULT:    -6.774      2.889      5.304
+REMARK INTER + INTRA:          -9.269
+REMARK INTER:                  -8.046
+REMARK INTRA:                  -1.224
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      15.017  53.572  13.116  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      16.257  58.441  13.326  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      14.640  55.020  12.906  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      15.541  56.040  13.181  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      15.225  57.385  13.004  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      13.940  57.695  12.530  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      13.000  56.692  12.247  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      13.378  55.367  12.447  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      11.615  57.000  11.750  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      12.984  59.848  13.265  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      13.565  59.064  12.338  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      12.953  59.616  14.467  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      13.747  59.464  11.457  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      12.295  61.080  12.747  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      12.189  63.385  13.197  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      12.115  62.066  13.732  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.529  51.716  10.449  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.652  53.646   9.560  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.143  53.372  10.184  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 4
+REMARK VINA RESULT:    -6.724      3.116      5.861
+REMARK INTER + INTRA:          -9.211
+REMARK INTER:                  -7.984
+REMARK INTRA:                  -1.226
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      14.582  53.941  12.916  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      11.302  57.499  11.550  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      14.245  55.405  12.750  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      13.009  55.802  12.261  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      12.667  57.142  12.089  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      13.628  58.107  12.430  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      14.891  57.744  12.922  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      15.171  56.387  13.068  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      15.941  58.759  13.283  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      12.708  60.272  13.175  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      13.328  59.498  12.265  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      12.572  59.998  14.360  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      13.595  59.921  11.418  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      12.116  61.552  12.654  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      12.445  63.865  12.928  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      12.207  62.614  13.570  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.511  51.718  10.452  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.662  53.630   9.562  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      14.659  54.192   8.938  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 5
+REMARK VINA RESULT:    -6.332      7.573      9.922
+REMARK INTER + INTRA:          -8.749
+REMARK INTER:                  -7.535
+REMARK INTRA:                  -1.214
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      13.699  44.623  20.823  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      16.715  47.263  17.785  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      13.946  45.858  19.988  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      15.134  46.024  19.290  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      15.397  47.152  18.517  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      14.407  48.146  18.458  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      13.195  48.017  19.154  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      12.996  46.866  19.911  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      12.125  49.073  19.116  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      14.361  49.460  16.370  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      14.633  49.328  17.681  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      13.632  48.720  15.722  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      15.018  50.107  18.144  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      15.051  50.596  15.666  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      14.959  52.868  15.067  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      14.464  51.845  15.928  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.497  51.719  10.455  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.668  53.619   9.564  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      14.900  53.767  10.358  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 6
+REMARK VINA RESULT:    -6.052      2.472      5.340
+REMARK INTER + INTRA:          -8.420
+REMARK INTER:                  -7.426
+REMARK INTRA:                  -0.994
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      17.928  54.538  14.481  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      13.376  54.834  12.366  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      16.836  55.375  13.858  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      15.656  54.795  13.413  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      14.631  55.535  12.828  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      14.824  56.920  12.695  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      16.005  57.542  13.128  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      16.992  56.744  13.701  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      16.239  59.021  12.984  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      12.924  58.493  12.763  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      13.802  57.724  12.094  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      13.041  58.846  13.930  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      13.737  57.714  11.112  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      11.695  58.905  12.001  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      10.966  61.129  12.229  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      11.773  60.213  11.493  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.351  51.742  10.484  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.735  53.488   9.583  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.010  53.601   8.798  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 7
+REMARK VINA RESULT:    -5.678      7.860      9.796
+REMARK INTER + INTRA:          -7.981
+REMARK INTER:                  -6.637
+REMARK INTRA:                  -1.344
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      15.192  51.229  15.241  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      12.172  48.623  18.303  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      15.011  50.133  16.266  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      13.762  49.860  16.808  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      13.560  48.863  17.758  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      14.679  48.119  18.169  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      15.958  48.370  17.648  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      16.092  49.384  16.703  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      17.173  47.595  18.082  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      14.769  47.222  20.465  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      14.525  47.087  19.149  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      14.874  48.288  21.058  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      14.215  46.207  18.835  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      14.959  45.944  21.234  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      17.275  45.538  21.205  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      15.993  45.142  20.722  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.591  51.713  10.435  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.619  53.698   9.554  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.217  53.309   9.997  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 8
+REMARK VINA RESULT:    -5.677      7.869      9.649
+REMARK INTER + INTRA:          -7.980
+REMARK INTER:                  -6.628
+REMARK INTRA:                  -1.351
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      15.224  51.234  15.258  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      17.260  47.627  18.110  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      15.058  50.145  16.293  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      16.147  49.405  16.733  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      16.030  48.390  17.679  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      14.750  48.124  18.192  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      13.624  48.846  17.767  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      13.809  49.846  16.816  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      12.242  48.571  18.293  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      14.805  47.210  20.483  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      14.576  47.086  19.163  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      14.911  48.270  21.085  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      14.264  46.210  18.839  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      14.976  45.924  21.245  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      17.250  45.349  21.091  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      15.921  45.061  20.664  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.581  51.713  10.437  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.624  53.690   9.555  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.256  53.241   9.877  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL
+MODEL 9
+REMARK VINA RESULT:    -5.286      9.402     11.353
+REMARK INTER + INTRA:          -7.520
+REMARK INTER:                  -6.213
+REMARK INTRA:                  -1.307
+REMARK UNBOUND:                -1.307
+REMARK  Name = 
+REMARK  7 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: C_1  and  C_5
+REMARK    2  A    between atoms: C_2  and  C_12
+REMARK    3  A    between atoms: C_2  and  O_15
+REMARK    4  A    between atoms: C_3  and  O_15
+REMARK    5  A    between atoms: C_4  and  C_7
+REMARK    6  A    between atoms: C_8  and  N_13
+REMARK    7  A    between atoms: C_9  and  C_11
+REMARK                            x       y       z     vdW  Elec       q    Type
+REMARK                         _______ _______ _______ _____ _____    ______ ____
+ROOT
+ATOM      1  C   UNL     1      11.856  48.979  18.744  0.00  0.00    +0.000 C 
+ATOM      2  C   UNL     1      13.773  45.019  21.179  0.00  0.00    +0.000 C 
+ATOM      3  C   UNL     1      13.043  48.105  19.072  0.00  0.00    +0.000 A 
+ATOM      4  C   UNL     1      12.915  47.013  19.920  0.00  0.00    +0.000 A 
+ATOM      5  C   UNL     1      13.989  46.190  20.249  0.00  0.00    +0.000 A 
+ATOM      6  C   UNL     1      15.239  46.498  19.689  0.00  0.00    +0.000 A 
+ATOM      7  C   UNL     1      15.410  47.596  18.833  0.00  0.00    +0.000 A 
+ATOM      8  C   UNL     1      14.297  48.381  18.546  0.00  0.00    +0.000 A 
+ATOM      9  C   UNL     1      16.743  47.953  18.232  0.00  0.00    +0.000 C 
+ENDROOT
+BRANCH   6  11
+ATOM     10  C   UNL     1      17.284  45.954  20.959  0.00  0.00    +0.000 C 
+ATOM     11  N   UNL     1      16.377  45.685  20.002  0.00  0.00    +0.000 N 
+ATOM     12  O   UNL     1      17.128  46.749  21.877  0.00  0.00    +0.000 OA
+ATOM     13  H   UNL     1      16.505  44.864  19.475  0.00  0.00    +0.000 HD
+BRANCH  10  14
+ATOM     14  C   UNL     1      18.597  45.231  20.842  0.00  0.00    +0.000 C 
+BRANCH  14  16
+ATOM     15  C   UNL     1      19.944  46.262  19.214  0.00  0.00    +0.000 C 
+ATOM     16  O   UNL     1      19.682  46.092  20.604  0.00  0.00    +0.000 OA
+ENDBRANCH  14  16
+ENDBRANCH  10  14
+ENDBRANCH   6  11
+TORSDOF 3
+BEGIN_RES THR A 315
+REMARK  2 active torsions:
+REMARK  status: ('A' for Active; 'I' for Inactive)
+REMARK    1  A    between atoms: CA   and  CB  
+REMARK    2  A    between atoms: CB   and  OG1 
+ROOT
+ATOM      1  CA  THR A 315      13.079  52.503   8.093  1.00 45.40     0.205 C 
+ENDROOT
+BRANCH   1   2
+ATOM      2  CB  THR A 315      13.429  52.900   9.553  1.00 45.76     0.146 C 
+ATOM      3  CG2 THR A 315      13.553  51.714  10.443  1.00 42.73     0.042 C 
+BRANCH   2   4
+ATOM      4  OG1 THR A 315      14.639  53.667   9.558  1.00 47.20    -0.393 OA
+ATOM      5  HG1 THR A 315      15.256  53.219   9.205  1.00 47.20     0.210 HD
+ENDBRANCH   2   4
+ENDBRANCH   1   2
+END_RES THR A 315
+ENDMDL