Mercurial > repos > bgruening > fpocket

view test-data/pocket2_vert.pqr @ 3:4cc9d85c3bae draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
author bgruening
date Fri, 10 Sep 2021 08:20:08 +0000
parents 2063e965531c
children
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.                 
HEADER It represent the voronoi vertices of a single pocket found by the         
HEADER algorithm.                                                                
HEADER                                                                           
HEADER Information about the pocket     2:
HEADER 0  - Pocket Score                      : 0.6121
HEADER 1  - Drug Score                        : 0.0003
HEADER 2  - Number of V. Vertices             :    23
HEADER 3  - Mean alpha-sphere radius          : 1.7590
HEADER 4  - Mean alpha-sphere SA              : 0.3239
HEADER 5  - Mean B-factor                     : 0.1741
HEADER 6  - Hydrophobicity Score              : 33.1667
HEADER 7  - Polarity Score                    :     3
HEADER 8  - Volume Score                      : 3.1667
HEADER 9  - Real volume (approximation)       : 1.6145
HEADER 10 - Charge Score                      :     0
HEADER 11 - Local hydrophobic density Score   : 0.0000
HEADER 12 - Number of apolar alpha sphere     :     1
HEADER 13 - Proportion of apolar alpha sphere : 0.0435
ATOM      1    O STP     2      17.955 -10.537  -4.347    0.00     1.99
ATOM      2    O STP     2      17.960 -10.528  -4.354    0.00     1.99
ATOM      3    O STP     2      19.277 -10.570  -5.672    0.00     1.83
ATOM      4    O STP     2      19.338 -10.601  -4.559    0.00     2.01
ATOM      5    C STP     2      19.848 -10.431  -6.443    0.00     1.59
ATOM      6    O STP     2      19.347 -10.649  -5.895    0.00     1.85
ATOM      7    O STP     2      18.746  -9.722  -6.457    0.00     1.40
ATOM      8    O STP     2      19.153 -10.558  -5.862    0.00     1.83
ATOM      9    O STP     2      17.080 -11.566  -5.016    0.00     1.50
ATOM     10    O STP     2      17.675 -10.493  -5.103    0.00     1.84
ATOM     11    O STP     2      17.679 -10.469  -6.073    0.00     1.95
ATOM     12    O STP     2      17.441 -10.922  -4.644    0.00     1.74
ATOM     13    O STP     2      17.230 -11.067  -4.458    0.00     1.67
ATOM     14    O STP     2      17.131 -11.474  -4.929    0.00     1.52
ATOM     15    O STP     2      19.921 -11.196  -4.236    0.00     2.15
ATOM     16    O STP     2      17.328  -9.376  -4.902    0.00     1.41
ATOM     17    O STP     2      17.256  -9.863  -5.605    0.00     1.66
ATOM     18    O STP     2      17.667 -10.452  -6.086    0.00     1.95
ATOM     19    O STP     2      17.535  -9.883  -6.475    0.00     1.84
ATOM     20    O STP     2      17.314  -9.938  -5.917    0.00     1.74
ATOM     21    O STP     2      17.662 -10.499  -6.098    0.00     1.94
ATOM     22    O STP     2      16.737  -9.546  -5.775    0.00     1.53
ATOM     23    O STP     2      16.765  -9.569  -5.773    0.00     1.53
TER
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