Mercurial > repos > bgruening > fpocket

view test-data/pocket1_atm.pdb @ 2:4fb73be7f4cb draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:29:23 -0400
parents 2063e965531c
children 4cc9d85c3bae
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HEADER
HEADER This is a pdb format file writen by the programm fpocket.                 
HEADER It represents the atoms contacted by the voronoi vertices of the pocket.  
HEADER                                                                           
HEADER Information about the pocket     1:
HEADER 0  - Pocket Score                      : 0.4077
HEADER 1  - Drug Score                        : 0.1805
HEADER 2  - Number of alpha spheres           :    32
HEADER 3  - Mean alpha-sphere radius          : 3.9986
HEADER 4  - Mean alpha-sphere Solvent Acc.    : 0.5373
HEADER 5  - Mean B-factor of pocket residues  : 0.4975
HEADER 6  - Hydrophobicity Score              : 61.5000
HEADER 7  - Polarity Score                    :     2
HEADER 8  - Amino Acid based volume Score     : 3.8750
HEADER 9  - Pocket volume (Monte Carlo)       : 382.8695
HEADER 10  -Pocket volume (convex hull)       : 30.1615
HEADER 11 - Charge Score                      :     0
HEADER 12 - Local hydrophobic density Score   : 25.5556
HEADER 13 - Number of apolar alpha sphere     :    27
HEADER 14 - Proportion of apolar alpha sphere : 0.8438
ATOM    824    C LEU A 108      -0.296 -10.140  11.088  0.00  0.00           C 0
ATOM    830    N SER A 109      -1.070  -9.074  11.216  0.00  0.00           N 0
ATOM    831   CA SER A 109      -2.043  -8.976  12.305  0.00  0.00           C 0
ATOM    826   CB LEU A 108       1.927  -9.300  10.337  0.00  0.00           C 0
ATOM    825    O LEU A 108      -0.379 -11.116  11.836  0.00  0.00           O 0
ATOM    140  CD2 LEU A  18       5.097  -5.086  15.037  0.00  0.00           C 0
ATOM    803    O MET A 105      -0.195  -6.553  10.014  0.46  2.14           O 0
ATOM    835   OG SER A 109      -2.353  -6.599  12.613  0.00  0.00           O 0
ATOM    135    C LEU A  18       8.999  -6.439  13.809  0.00  0.00           C 0
ATOM    828  CD1 LEU A 108       4.257  -8.547   9.875  0.00  0.00           C 0
ATOM    146  CG1 ILE A  19       9.936  -7.046   9.942  0.00  0.00           C 0
ATOM    136    O LEU A  18       9.127  -7.436  14.524  0.62  2.14           O 0
ATOM    137   CB LEU A  18       6.757  -5.487  13.252  0.00  0.00           C 0
ATOM    169   CB THR A  22       9.130 -10.655  15.002  0.00  0.00           C 0
ATOM    829  CD2 LEU A 108       3.635 -10.934   9.401  0.00  0.00           C 0
ATOM    170  OG1 THR A  22       8.375 -11.870  15.047  0.00  0.00           O 0
ATOM    864  CG2 VAL A 114       6.941 -12.860  10.496  0.00  0.00           C 0
ATOM    863  CG1 VAL A 114       8.697 -12.396   8.764  0.00  0.00           C 0
ATOM    171  CG2 THR A  22      10.194 -10.923  13.921  0.00  0.00           C 0
ATOM    848    O ALA A 112       2.150 -14.097   9.345  0.00  0.00           O 0
ATOM    139  CD1 LEU A  18       4.408  -4.815  12.618  0.00  0.00           C 0
ATOM    142   CA ILE A  19      10.680  -7.277  12.291  0.00  0.00           C 0
TER
END