annotate test-data/pocket1_atm.pdb @ 3:4cc9d85c3bae draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"

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                      : 0.6733
HEADER 1  - Drug Score                        : 0.0789
HEADER 2  - Number of alpha spheres           :    30
HEADER 3  - Mean alpha-sphere radius          : 3.8238
HEADER 4  - Mean alpha-sphere Solvent Acc.    : 0.4181
HEADER 5  - Mean B-factor of pocket residues  : 0.0614
HEADER 6  - Hydrophobicity Score              : 54.3333
HEADER 7  - Polarity Score                    :     3
HEADER 8  - Amino Acid based volume Score     : 4.0000
HEADER 9  - Pocket volume (Monte Carlo)       : 250.5648
HEADER 10  -Pocket volume (convex hull)       : 21.6759
HEADER 11 - Charge Score                      :    -1
HEADER 12 - Local hydrophobic density Score   : 14.8750
HEADER 13 - Number of apolar alpha sphere     :    16
HEADER 14 - Proportion of apolar alpha sphere : 0.5333
ATOM    661   CE MET A  84      19.571   0.058  -3.679  0.00  0.00           C 0
ATOM   1034  CG1 VAL A 136      21.855  -0.304  -0.316  0.00  0.00           C 0
ATOM    934  CE1 PHE A 124      17.881  -3.184   2.290  0.00  0.00           C 0
ATOM   1323  CD1 LEU A 173      21.559  -4.418  -0.201  0.00  0.00           C 0
ATOM   1324  CD2 LEU A 173      20.321  -5.971   1.309  0.00  0.00           C 0
ATOM    608    O ILE A  77      24.977  -7.461  -1.093  0.47  3.21           O 0
ATOM    611  CG2 ILE A  77      23.364 -10.499  -1.037  0.00  0.00           C 0
ATOM    932  CD1 PHE A 124      16.873  -3.983   1.732  0.00  0.00           C 0
ATOM    293  OD1 ASN A  37      15.033  -6.613  -1.866  0.61  1.07           O 0
ATOM    291   CB ASN A  37      16.388  -7.582  -3.559  0.00  0.00           C 0
ATOM   1308  CG2 THR A 171      22.878  -2.566  -3.082  0.00  0.00           C 0
ATOM    630  OD1 ASP A  79      22.421  -6.453  -5.650  0.62  1.07           O 0
ATOM    268    O LEU A  34      18.916 -10.154  -2.649  0.00  0.00           O 0
ATOM    299   CB ALA A  38      20.902  -9.742  -5.476  0.00  0.00           C 0
ATOM    295    N ALA A  38      18.584  -8.907  -5.326  0.00  0.00           N 0
ATOM   1307  OG1 THR A 171      22.816  -1.800  -5.313  0.00  0.00           O 0
ATOM   1306   CB THR A 171      23.393  -2.853  -4.494  0.00  0.00           C 0
ATOM    289    C ASN A  37      17.497  -8.223  -5.690  0.00  0.00           C 0
ATOM    930   CB PHE A 124      14.441  -4.551   1.341  0.00  0.00           C 0
ATOM    731  CD2 LEU A  93      16.203   0.130  -0.341  0.00  0.00           C 0
ATOM    290    O ASN A  37      17.456  -7.431  -6.621  0.00  0.00           O 0
ATOM    318   CB ALA A  41      19.432  -5.156  -8.748  0.00  0.00           C 0
TER
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