Mercurial > repos > bgruening > fpocket

annotate test-data/pocket1_atm.pdb @ 2:4fb73be7f4cb draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:29:23 -0400
parents 2063e965531c
children 4cc9d85c3bae
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2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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1 HEADER
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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2 HEADER This is a pdb format file writen by the programm fpocket.
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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3 HEADER It represents the atoms contacted by the voronoi vertices of the pocket.
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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4 HEADER
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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5 HEADER Information about the pocket 1:
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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6 HEADER 0 - Pocket Score : 0.4077
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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7 HEADER 1 - Drug Score : 0.1805
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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8 HEADER 2 - Number of alpha spheres : 32
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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9 HEADER 3 - Mean alpha-sphere radius : 3.9986
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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10 HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5373
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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11 HEADER 5 - Mean B-factor of pocket residues : 0.4975
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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12 HEADER 6 - Hydrophobicity Score : 61.5000
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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13 HEADER 7 - Polarity Score : 2
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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14 HEADER 8 - Amino Acid based volume Score : 3.8750
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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15 HEADER 9 - Pocket volume (Monte Carlo) : 382.8695
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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16 HEADER 10 -Pocket volume (convex hull) : 30.1615
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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17 HEADER 11 - Charge Score : 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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18 HEADER 12 - Local hydrophobic density Score : 25.5556
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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19 HEADER 13 - Number of apolar alpha sphere : 27
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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20 HEADER 14 - Proportion of apolar alpha sphere : 0.8438
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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21 ATOM 824 C LEU A 108 -0.296 -10.140 11.088 0.00 0.00 C 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
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22 ATOM 830 N SER A 109 -1.070 -9.074 11.216 0.00 0.00 N 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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23 ATOM 831 CA SER A 109 -2.043 -8.976 12.305 0.00 0.00 C 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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24 ATOM 826 CB LEU A 108 1.927 -9.300 10.337 0.00 0.00 C 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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25 ATOM 825 O LEU A 108 -0.379 -11.116 11.836 0.00 0.00 O 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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26 ATOM 140 CD2 LEU A 18 5.097 -5.086 15.037 0.00 0.00 C 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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27 ATOM 803 O MET A 105 -0.195 -6.553 10.014 0.46 2.14 O 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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28 ATOM 835 OG SER A 109 -2.353 -6.599 12.613 0.00 0.00 O 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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29 ATOM 135 C LEU A 18 8.999 -6.439 13.809 0.00 0.00 C 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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30 ATOM 828 CD1 LEU A 108 4.257 -8.547 9.875 0.00 0.00 C 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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31 ATOM 146 CG1 ILE A 19 9.936 -7.046 9.942 0.00 0.00 C 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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32 ATOM 136 O LEU A 18 9.127 -7.436 14.524 0.62 2.14 O 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
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33 ATOM 137 CB LEU A 18 6.757 -5.487 13.252 0.00 0.00 C 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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34 ATOM 169 CB THR A 22 9.130 -10.655 15.002 0.00 0.00 C 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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35 ATOM 829 CD2 LEU A 108 3.635 -10.934 9.401 0.00 0.00 C 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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36 ATOM 170 OG1 THR A 22 8.375 -11.870 15.047 0.00 0.00 O 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
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37 ATOM 864 CG2 VAL A 114 6.941 -12.860 10.496 0.00 0.00 C 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
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38 ATOM 863 CG1 VAL A 114 8.697 -12.396 8.764 0.00 0.00 C 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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39 ATOM 171 CG2 THR A 22 10.194 -10.923 13.921 0.00 0.00 C 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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40 ATOM 848 O ALA A 112 2.150 -14.097 9.345 0.00 0.00 O 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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41 ATOM 139 CD1 LEU A 18 4.408 -4.815 12.618 0.00 0.00 C 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
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42 ATOM 142 CA ILE A 19 10.680 -7.277 12.291 0.00 0.00 C 0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
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43 TER
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
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44 END