Mercurial > repos > bgruening > fpocket

comparison test-data/pocket1_atm.pdb @ 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
comparison
equal deleted inserted replaced
2:4fb73be7f4cb 3:4cc9d85c3bae
1 HEADER 1 HEADER
2 HEADER This is a pdb format file writen by the programm fpocket. 2 HEADER This is a pdb format file writen by the programm fpocket.
3 HEADER It represents the atoms contacted by the voronoi vertices of the pocket. 3 HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
4 HEADER 4 HEADER
5 HEADER Information about the pocket 1: 5 HEADER Information about the pocket 1:
6 HEADER 0 - Pocket Score : 0.4077 6 HEADER 0 - Pocket Score : 0.6733
7 HEADER 1 - Drug Score : 0.1805 7 HEADER 1 - Drug Score : 0.0789
8 HEADER 2 - Number of alpha spheres : 32 8 HEADER 2 - Number of alpha spheres : 30
9 HEADER 3 - Mean alpha-sphere radius : 3.9986 9 HEADER 3 - Mean alpha-sphere radius : 3.8238
10 HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5373 10 HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4181
11 HEADER 5 - Mean B-factor of pocket residues : 0.4975 11 HEADER 5 - Mean B-factor of pocket residues : 0.0614
12 HEADER 6 - Hydrophobicity Score : 61.5000 12 HEADER 6 - Hydrophobicity Score : 54.3333
13 HEADER 7 - Polarity Score : 2 13 HEADER 7 - Polarity Score : 3
14 HEADER 8 - Amino Acid based volume Score : 3.8750 14 HEADER 8 - Amino Acid based volume Score : 4.0000
15 HEADER 9 - Pocket volume (Monte Carlo) : 382.8695 15 HEADER 9 - Pocket volume (Monte Carlo) : 250.5648
16 HEADER 10 -Pocket volume (convex hull) : 30.1615 16 HEADER 10 -Pocket volume (convex hull) : 21.6759
17 HEADER 11 - Charge Score : 0 17 HEADER 11 - Charge Score : -1
18 HEADER 12 - Local hydrophobic density Score : 25.5556 18 HEADER 12 - Local hydrophobic density Score : 14.8750
19 HEADER 13 - Number of apolar alpha sphere : 27 19 HEADER 13 - Number of apolar alpha sphere : 16
20 HEADER 14 - Proportion of apolar alpha sphere : 0.8438 20 HEADER 14 - Proportion of apolar alpha sphere : 0.5333
21 ATOM 824 C LEU A 108 -0.296 -10.140 11.088 0.00 0.00 C 0 21 ATOM 661 CE MET A 84 19.571 0.058 -3.679 0.00 0.00 C 0
22 ATOM 830 N SER A 109 -1.070 -9.074 11.216 0.00 0.00 N 0 22 ATOM 1034 CG1 VAL A 136 21.855 -0.304 -0.316 0.00 0.00 C 0
23 ATOM 831 CA SER A 109 -2.043 -8.976 12.305 0.00 0.00 C 0 23 ATOM 934 CE1 PHE A 124 17.881 -3.184 2.290 0.00 0.00 C 0
24 ATOM 826 CB LEU A 108 1.927 -9.300 10.337 0.00 0.00 C 0 24 ATOM 1323 CD1 LEU A 173 21.559 -4.418 -0.201 0.00 0.00 C 0
25 ATOM 825 O LEU A 108 -0.379 -11.116 11.836 0.00 0.00 O 0 25 ATOM 1324 CD2 LEU A 173 20.321 -5.971 1.309 0.00 0.00 C 0
26 ATOM 140 CD2 LEU A 18 5.097 -5.086 15.037 0.00 0.00 C 0 26 ATOM 608 O ILE A 77 24.977 -7.461 -1.093 0.47 3.21 O 0
27 ATOM 803 O MET A 105 -0.195 -6.553 10.014 0.46 2.14 O 0 27 ATOM 611 CG2 ILE A 77 23.364 -10.499 -1.037 0.00 0.00 C 0
28 ATOM 835 OG SER A 109 -2.353 -6.599 12.613 0.00 0.00 O 0 28 ATOM 932 CD1 PHE A 124 16.873 -3.983 1.732 0.00 0.00 C 0
29 ATOM 135 C LEU A 18 8.999 -6.439 13.809 0.00 0.00 C 0 29 ATOM 293 OD1 ASN A 37 15.033 -6.613 -1.866 0.61 1.07 O 0
30 ATOM 828 CD1 LEU A 108 4.257 -8.547 9.875 0.00 0.00 C 0 30 ATOM 291 CB ASN A 37 16.388 -7.582 -3.559 0.00 0.00 C 0
31 ATOM 146 CG1 ILE A 19 9.936 -7.046 9.942 0.00 0.00 C 0 31 ATOM 1308 CG2 THR A 171 22.878 -2.566 -3.082 0.00 0.00 C 0
32 ATOM 136 O LEU A 18 9.127 -7.436 14.524 0.62 2.14 O 0 32 ATOM 630 OD1 ASP A 79 22.421 -6.453 -5.650 0.62 1.07 O 0
33 ATOM 137 CB LEU A 18 6.757 -5.487 13.252 0.00 0.00 C 0 33 ATOM 268 O LEU A 34 18.916 -10.154 -2.649 0.00 0.00 O 0
34 ATOM 169 CB THR A 22 9.130 -10.655 15.002 0.00 0.00 C 0 34 ATOM 299 CB ALA A 38 20.902 -9.742 -5.476 0.00 0.00 C 0
35 ATOM 829 CD2 LEU A 108 3.635 -10.934 9.401 0.00 0.00 C 0 35 ATOM 295 N ALA A 38 18.584 -8.907 -5.326 0.00 0.00 N 0
36 ATOM 170 OG1 THR A 22 8.375 -11.870 15.047 0.00 0.00 O 0 36 ATOM 1307 OG1 THR A 171 22.816 -1.800 -5.313 0.00 0.00 O 0
37 ATOM 864 CG2 VAL A 114 6.941 -12.860 10.496 0.00 0.00 C 0 37 ATOM 1306 CB THR A 171 23.393 -2.853 -4.494 0.00 0.00 C 0
38 ATOM 863 CG1 VAL A 114 8.697 -12.396 8.764 0.00 0.00 C 0 38 ATOM 289 C ASN A 37 17.497 -8.223 -5.690 0.00 0.00 C 0
39 ATOM 171 CG2 THR A 22 10.194 -10.923 13.921 0.00 0.00 C 0 39 ATOM 930 CB PHE A 124 14.441 -4.551 1.341 0.00 0.00 C 0
40 ATOM 848 O ALA A 112 2.150 -14.097 9.345 0.00 0.00 O 0 40 ATOM 731 CD2 LEU A 93 16.203 0.130 -0.341 0.00 0.00 C 0
41 ATOM 139 CD1 LEU A 18 4.408 -4.815 12.618 0.00 0.00 C 0 41 ATOM 290 O ASN A 37 17.456 -7.431 -6.621 0.00 0.00 O 0
42 ATOM 142 CA ILE A 19 10.680 -7.277 12.291 0.00 0.00 C 0 42 ATOM 318 CB ALA A 41 19.432 -5.156 -8.748 0.00 0.00 C 0
43 TER 43 TER
44 END 44 END