annotate test-data/pocket2_vert.pqr @ 0:2063e965531c draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"

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                      : 0.0437
HEADER 1  - Drug Score                        : 0.0843
HEADER 2  - Number of V. Vertices             :    35
HEADER 3  - Mean alpha-sphere radius          : 4.9417
HEADER 4  - Mean alpha-sphere SA              : 0.5173
HEADER 5  - Mean B-factor                     : 0.3317
HEADER 6  - Hydrophobicity Score              : 34.1818
HEADER 7  - Polarity Score                    :     4
HEADER 8  - Volume Score                      : 4.0000
HEADER 9  - Real volume (approximation)       : 557.1453
HEADER 10 - Charge Score                      :     0
HEADER 11 - Local hydrophobic density Score   : 15.0000
HEADER 12 - Number of apolar alpha sphere     :    16
HEADER 13 - Proportion of apolar alpha sphere : 0.4571
ATOM      1    O STP     2      15.143  -2.441  -4.373    0.00     4.87
ATOM      2    O STP     2      13.315  -2.689  -5.008    0.00     5.31
ATOM      3    O STP     2      15.522  -2.882  -5.276    0.00     5.08
ATOM      4    C STP     2      15.995  -2.955  -4.856    0.00     4.82
ATOM      5    O STP     2      13.095  -2.490  -4.004    0.00     5.03
ATOM      6    C STP     2      13.183  -1.721  -5.144    0.00     4.48
ATOM      7    O STP     2      12.781  -3.134  -5.440    0.00     5.47
ATOM      8    O STP     2      12.861  -2.571  -3.836    0.00     4.99
ATOM      9    O STP     2      12.884  -2.675  -2.474    0.00     4.53
ATOM     10    O STP     2      12.590  -3.183  -5.255    0.00     5.41
ATOM     11    O STP     2      13.360  -2.540  -2.472    0.00     4.44
ATOM     12    O STP     2      13.700  -2.356  -3.546    0.00     4.77
ATOM     13    C STP     2      15.868  -2.633  -3.988    0.00     4.59
ATOM     14    C STP     2      15.151  -2.431  -4.329    0.00     4.85
ATOM     15    C STP     2      14.118  -2.694  -7.846    0.00     5.29
ATOM     16    O STP     2      13.022  -3.130  -6.128    0.00     5.74
ATOM     17    O STP     2      15.554  -2.894  -5.340    0.00     5.08
ATOM     18    C STP     2      16.099  -3.003  -5.155    0.00     4.86
ATOM     19    O STP     2      14.105  -3.171  -6.160    0.00     5.44
ATOM     20    O STP     2      15.257  -2.955  -5.446    0.00     5.12
ATOM     21    O STP     2      15.188  -2.969  -5.479    0.00     5.13
ATOM     22    O STP     2      15.213  -2.988  -5.463    0.00     5.11
ATOM     23    C STP     2      15.550  -2.204  -8.230    0.00     4.87
ATOM     24    C STP     2      14.802  -2.746  -7.776    0.00     5.21
ATOM     25    C STP     2      14.991  -3.351  -8.348    0.00     4.52
ATOM     26    C STP     2      16.789  -1.762  -7.588    0.00     4.46
ATOM     27    C STP     2      15.635  -2.200  -8.169    0.00     4.85
ATOM     28    C STP     2      17.600  -2.165  -6.557    0.00     4.14
ATOM     29    C STP     2      16.541  -2.876  -5.796    0.00     4.72
ATOM     30    C STP     2      16.721  -2.043  -6.937    0.00     4.51
ATOM     31    O STP     2      16.042  -2.737  -6.112    0.00     4.93
ATOM     32    O STP     2      15.126  -3.117  -7.369    0.00     4.96
ATOM     33    C STP     2      15.094  -3.059  -7.417    0.00     5.00
ATOM     34    O STP     2      14.998  -2.901  -7.258    0.00     5.19
ATOM     35    C STP     2      14.975  -2.857  -7.412    0.00     5.19
TER
END