view test-data/custom_pockets.pqr @ 1:909c8763f127 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 51f8b6831c513a56bac5aae0d06c936ad6fa8ea8"
author bgruening
date Tue, 17 Mar 2020 12:59:53 -0400
parents 2063e965531c
children 4cc9d85c3bae
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HEADER
HEADER This is a pqr format file writen by the programm fpocket.                 
HEADER It contains all the pocket vertices found by fpocket.                    
ATOM      1    O STP     1      22.235   5.785  11.829    0.00     4.54
ATOM      2    O STP     1      24.944   5.482  14.095    0.00     5.40
ATOM      3    O STP     1      23.325   6.121  12.557    0.00     4.91
ATOM      4    C STP     1      23.075   5.982  12.334    0.00     4.79
ATOM      5    C STP     1      23.220   6.029  11.947    0.00     4.51
ATOM      6    C STP     1      23.185   4.250  12.539    0.00     4.13
ATOM      7    O STP     1      24.015   4.397  13.299    0.00     4.47
ATOM      8    O STP     1      21.392   6.291  11.964    0.00     4.39
ATOM      9    O STP     1      21.439   6.103  11.763    0.00     4.37
ATOM     10    O STP     1      22.473   5.862  11.169    0.00     4.07
ATOM     11    O STP     1      23.267   6.052  11.527    0.00     4.22
ATOM     12    O STP     1      21.784   5.960  11.813    0.00     4.44
ATOM     13    O STP     1      21.539   6.105  11.851    0.00     4.41
ATOM     14    O STP     1      21.552   6.052  11.794    0.00     4.40
ATOM     15    O STP     1      22.174   5.648  11.802    0.00     4.47
ATOM     16    O STP     1      21.898   4.956  11.553    0.00     4.04
ATOM     17    C STP     1      22.737   4.444  12.246    0.00     4.04
ATOM     18    C STP     1      23.607   3.963  12.947    0.00     4.20
ATOM     19    O STP     1      23.654   3.917  12.908    0.00     4.14
ATOM     20    O STP     1      21.171   6.959  12.487    0.00     4.46
ATOM     21    O STP     2      15.143  -2.441  -4.373    0.00     4.87
ATOM     22    O STP     2      13.315  -2.689  -5.008    0.00     5.31
ATOM     23    O STP     2      15.522  -2.882  -5.276    0.00     5.08
ATOM     24    C STP     2      15.995  -2.955  -4.856    0.00     4.82
ATOM     25    O STP     2      13.095  -2.490  -4.004    0.00     5.03
ATOM     26    C STP     2      13.183  -1.721  -5.144    0.00     4.48
ATOM     27    O STP     2      12.781  -3.134  -5.440    0.00     5.47
ATOM     28    O STP     2      12.861  -2.571  -3.836    0.00     4.99
ATOM     29    O STP     2      12.884  -2.675  -2.474    0.00     4.53
ATOM     30    O STP     2      12.590  -3.183  -5.255    0.00     5.41
ATOM     31    O STP     2      13.360  -2.540  -2.472    0.00     4.44
ATOM     32    O STP     2      13.700  -2.356  -3.546    0.00     4.77
ATOM     33    C STP     2      15.868  -2.633  -3.988    0.00     4.59
ATOM     34    C STP     2      15.151  -2.431  -4.329    0.00     4.85
ATOM     35    C STP     2      14.118  -2.694  -7.846    0.00     5.29
ATOM     36    O STP     2      13.022  -3.130  -6.128    0.00     5.74
ATOM     37    O STP     2      15.554  -2.894  -5.340    0.00     5.08
ATOM     38    C STP     2      16.099  -3.003  -5.155    0.00     4.86
ATOM     39    O STP     2      14.105  -3.171  -6.160    0.00     5.44
ATOM     40    O STP     2      15.257  -2.955  -5.446    0.00     5.12
ATOM     41    O STP     2      15.188  -2.969  -5.479    0.00     5.13
ATOM     42    O STP     2      15.213  -2.988  -5.463    0.00     5.11
ATOM     43    C STP     2      15.550  -2.204  -8.230    0.00     4.87
ATOM     44    C STP     2      14.802  -2.746  -7.776    0.00     5.21
ATOM     45    C STP     2      14.991  -3.351  -8.348    0.00     4.52
ATOM     46    C STP     2      16.789  -1.762  -7.588    0.00     4.46
ATOM     47    C STP     2      15.635  -2.200  -8.169    0.00     4.85
ATOM     48    C STP     2      17.600  -2.165  -6.557    0.00     4.14
ATOM     49    C STP     2      16.541  -2.876  -5.796    0.00     4.72
ATOM     50    C STP     2      16.721  -2.043  -6.937    0.00     4.51
ATOM     51    O STP     2      16.042  -2.737  -6.112    0.00     4.93
ATOM     52    O STP     2      15.126  -3.117  -7.369    0.00     4.96
ATOM     53    C STP     2      15.094  -3.059  -7.417    0.00     5.00
ATOM     54    O STP     2      14.998  -2.901  -7.258    0.00     5.19
ATOM     55    C STP     2      14.975  -2.857  -7.412    0.00     5.19
TER
END