Mercurial > repos > bgruening > fpocket

annotate 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
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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"
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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"
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5 HEADER Information about the pocket 1:
3
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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6 HEADER 0 - Pocket Score : 0.6733
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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7 HEADER 1 - Drug Score : 0.0789
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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8 HEADER 2 - Number of alpha spheres : 30
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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9 HEADER 3 - Mean alpha-sphere radius : 3.8238
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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10 HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4181
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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11 HEADER 5 - Mean B-factor of pocket residues : 0.0614
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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12 HEADER 6 - Hydrophobicity Score : 54.3333
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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13 HEADER 7 - Polarity Score : 3
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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14 HEADER 8 - Amino Acid based volume Score : 4.0000
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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15 HEADER 9 - Pocket volume (Monte Carlo) : 250.5648
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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16 HEADER 10 -Pocket volume (convex hull) : 21.6759
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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17 HEADER 11 - Charge Score : -1
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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18 HEADER 12 - Local hydrophobic density Score : 14.8750
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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19 HEADER 13 - Number of apolar alpha sphere : 16
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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20 HEADER 14 - Proportion of apolar alpha sphere : 0.5333
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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21 ATOM 661 CE MET A 84 19.571 0.058 -3.679 0.00 0.00 C 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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22 ATOM 1034 CG1 VAL A 136 21.855 -0.304 -0.316 0.00 0.00 C 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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23 ATOM 934 CE1 PHE A 124 17.881 -3.184 2.290 0.00 0.00 C 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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24 ATOM 1323 CD1 LEU A 173 21.559 -4.418 -0.201 0.00 0.00 C 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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25 ATOM 1324 CD2 LEU A 173 20.321 -5.971 1.309 0.00 0.00 C 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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26 ATOM 608 O ILE A 77 24.977 -7.461 -1.093 0.47 3.21 O 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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27 ATOM 611 CG2 ILE A 77 23.364 -10.499 -1.037 0.00 0.00 C 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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28 ATOM 932 CD1 PHE A 124 16.873 -3.983 1.732 0.00 0.00 C 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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29 ATOM 293 OD1 ASN A 37 15.033 -6.613 -1.866 0.61 1.07 O 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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30 ATOM 291 CB ASN A 37 16.388 -7.582 -3.559 0.00 0.00 C 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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31 ATOM 1308 CG2 THR A 171 22.878 -2.566 -3.082 0.00 0.00 C 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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32 ATOM 630 OD1 ASP A 79 22.421 -6.453 -5.650 0.62 1.07 O 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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33 ATOM 268 O LEU A 34 18.916 -10.154 -2.649 0.00 0.00 O 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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34 ATOM 299 CB ALA A 38 20.902 -9.742 -5.476 0.00 0.00 C 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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35 ATOM 295 N ALA A 38 18.584 -8.907 -5.326 0.00 0.00 N 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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36 ATOM 1307 OG1 THR A 171 22.816 -1.800 -5.313 0.00 0.00 O 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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37 ATOM 1306 CB THR A 171 23.393 -2.853 -4.494 0.00 0.00 C 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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38 ATOM 289 C ASN A 37 17.497 -8.223 -5.690 0.00 0.00 C 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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39 ATOM 930 CB PHE A 124 14.441 -4.551 1.341 0.00 0.00 C 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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40 ATOM 731 CD2 LEU A 93 16.203 0.130 -0.341 0.00 0.00 C 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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41 ATOM 290 O ASN A 37 17.456 -7.431 -6.621 0.00 0.00 O 0
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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42 ATOM 318 CB ALA A 41 19.432 -5.156 -8.748 0.00 0.00 C 0
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