Mercurial > repos > bgruening > fpocket

comparison test-data/pocket2_vert.pqr @ 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
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2:4fb73be7f4cb 3:4cc9d85c3bae
2 HEADER This is a pqr format file writen by the programm fpocket. 2 HEADER This is a pqr format file writen by the programm fpocket.
3 HEADER It represent the voronoi vertices of a single pocket found by the 3 HEADER It represent the voronoi vertices of a single pocket found by the
4 HEADER algorithm. 4 HEADER algorithm.
5 HEADER 5 HEADER
6 HEADER Information about the pocket 2: 6 HEADER Information about the pocket 2:
7 HEADER 0 - Pocket Score : 0.0437 7 HEADER 0 - Pocket Score : 0.6121
8 HEADER 1 - Drug Score : 0.0843 8 HEADER 1 - Drug Score : 0.0003
9 HEADER 2 - Number of V. Vertices : 35 9 HEADER 2 - Number of V. Vertices : 23
10 HEADER 3 - Mean alpha-sphere radius : 4.9417 10 HEADER 3 - Mean alpha-sphere radius : 1.7590
11 HEADER 4 - Mean alpha-sphere SA : 0.5173 11 HEADER 4 - Mean alpha-sphere SA : 0.3239
12 HEADER 5 - Mean B-factor : 0.3317 12 HEADER 5 - Mean B-factor : 0.1741
13 HEADER 6 - Hydrophobicity Score : 34.1818 13 HEADER 6 - Hydrophobicity Score : 33.1667
14 HEADER 7 - Polarity Score : 4 14 HEADER 7 - Polarity Score : 3
15 HEADER 8 - Volume Score : 4.0000 15 HEADER 8 - Volume Score : 3.1667
16 HEADER 9 - Real volume (approximation) : 557.1453 16 HEADER 9 - Real volume (approximation) : 1.6145
17 HEADER 10 - Charge Score : 0 17 HEADER 10 - Charge Score : 0
18 HEADER 11 - Local hydrophobic density Score : 15.0000 18 HEADER 11 - Local hydrophobic density Score : 0.0000
19 HEADER 12 - Number of apolar alpha sphere : 16 19 HEADER 12 - Number of apolar alpha sphere : 1
20 HEADER 13 - Proportion of apolar alpha sphere : 0.4571 20 HEADER 13 - Proportion of apolar alpha sphere : 0.0435
21 ATOM 1 O STP 2 15.143 -2.441 -4.373 0.00 4.87 21 ATOM 1 O STP 2 17.955 -10.537 -4.347 0.00 1.99
22 ATOM 2 O STP 2 13.315 -2.689 -5.008 0.00 5.31 22 ATOM 2 O STP 2 17.960 -10.528 -4.354 0.00 1.99
23 ATOM 3 O STP 2 15.522 -2.882 -5.276 0.00 5.08 23 ATOM 3 O STP 2 19.277 -10.570 -5.672 0.00 1.83
24 ATOM 4 C STP 2 15.995 -2.955 -4.856 0.00 4.82 24 ATOM 4 O STP 2 19.338 -10.601 -4.559 0.00 2.01
25 ATOM 5 O STP 2 13.095 -2.490 -4.004 0.00 5.03 25 ATOM 5 C STP 2 19.848 -10.431 -6.443 0.00 1.59
26 ATOM 6 C STP 2 13.183 -1.721 -5.144 0.00 4.48 26 ATOM 6 O STP 2 19.347 -10.649 -5.895 0.00 1.85
27 ATOM 7 O STP 2 12.781 -3.134 -5.440 0.00 5.47 27 ATOM 7 O STP 2 18.746 -9.722 -6.457 0.00 1.40
28 ATOM 8 O STP 2 12.861 -2.571 -3.836 0.00 4.99 28 ATOM 8 O STP 2 19.153 -10.558 -5.862 0.00 1.83
29 ATOM 9 O STP 2 12.884 -2.675 -2.474 0.00 4.53 29 ATOM 9 O STP 2 17.080 -11.566 -5.016 0.00 1.50
30 ATOM 10 O STP 2 12.590 -3.183 -5.255 0.00 5.41 30 ATOM 10 O STP 2 17.675 -10.493 -5.103 0.00 1.84
31 ATOM 11 O STP 2 13.360 -2.540 -2.472 0.00 4.44 31 ATOM 11 O STP 2 17.679 -10.469 -6.073 0.00 1.95
32 ATOM 12 O STP 2 13.700 -2.356 -3.546 0.00 4.77 32 ATOM 12 O STP 2 17.441 -10.922 -4.644 0.00 1.74
33 ATOM 13 C STP 2 15.868 -2.633 -3.988 0.00 4.59 33 ATOM 13 O STP 2 17.230 -11.067 -4.458 0.00 1.67
34 ATOM 14 C STP 2 15.151 -2.431 -4.329 0.00 4.85 34 ATOM 14 O STP 2 17.131 -11.474 -4.929 0.00 1.52
35 ATOM 15 C STP 2 14.118 -2.694 -7.846 0.00 5.29 35 ATOM 15 O STP 2 19.921 -11.196 -4.236 0.00 2.15
36 ATOM 16 O STP 2 13.022 -3.130 -6.128 0.00 5.74 36 ATOM 16 O STP 2 17.328 -9.376 -4.902 0.00 1.41
37 ATOM 17 O STP 2 15.554 -2.894 -5.340 0.00 5.08 37 ATOM 17 O STP 2 17.256 -9.863 -5.605 0.00 1.66
38 ATOM 18 C STP 2 16.099 -3.003 -5.155 0.00 4.86 38 ATOM 18 O STP 2 17.667 -10.452 -6.086 0.00 1.95
39 ATOM 19 O STP 2 14.105 -3.171 -6.160 0.00 5.44 39 ATOM 19 O STP 2 17.535 -9.883 -6.475 0.00 1.84
40 ATOM 20 O STP 2 15.257 -2.955 -5.446 0.00 5.12 40 ATOM 20 O STP 2 17.314 -9.938 -5.917 0.00 1.74
41 ATOM 21 O STP 2 15.188 -2.969 -5.479 0.00 5.13 41 ATOM 21 O STP 2 17.662 -10.499 -6.098 0.00 1.94
42 ATOM 22 O STP 2 15.213 -2.988 -5.463 0.00 5.11 42 ATOM 22 O STP 2 16.737 -9.546 -5.775 0.00 1.53
43 ATOM 23 C STP 2 15.550 -2.204 -8.230 0.00 4.87 43 ATOM 23 O STP 2 16.765 -9.569 -5.773 0.00 1.53
44 ATOM 24 C STP 2 14.802 -2.746 -7.776 0.00 5.21
45 ATOM 25 C STP 2 14.991 -3.351 -8.348 0.00 4.52
46 ATOM 26 C STP 2 16.789 -1.762 -7.588 0.00 4.46
47 ATOM 27 C STP 2 15.635 -2.200 -8.169 0.00 4.85
48 ATOM 28 C STP 2 17.600 -2.165 -6.557 0.00 4.14
49 ATOM 29 C STP 2 16.541 -2.876 -5.796 0.00 4.72
50 ATOM 30 C STP 2 16.721 -2.043 -6.937 0.00 4.51
51 ATOM 31 O STP 2 16.042 -2.737 -6.112 0.00 4.93
52 ATOM 32 O STP 2 15.126 -3.117 -7.369 0.00 4.96
53 ATOM 33 C STP 2 15.094 -3.059 -7.417 0.00 5.00
54 ATOM 34 O STP 2 14.998 -2.901 -7.258 0.00 5.19
55 ATOM 35 C STP 2 14.975 -2.857 -7.412 0.00 5.19
56 TER 44 TER
57 END 45 END