Mercurial > repos > bgruening > fpocket
diff test-data/pocket1_atm.pdb @ 0:2063e965531c draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
| author | bgruening |
|---|---|
| date | Mon, 12 Aug 2019 13:27:10 -0400 |
| parents | |
| children | 4cc9d85c3bae |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pocket1_atm.pdb Mon Aug 12 13:27:10 2019 -0400 @@ -0,0 +1,44 @@ +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