Mercurial > repos > bgruening > fpocket
diff test-data/pocket2_vert.pqr @ 3:4cc9d85c3bae draft default tip
"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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--- a/test-data/pocket2_vert.pqr Tue Jul 28 08:29:23 2020 -0400 +++ b/test-data/pocket2_vert.pqr Fri Sep 10 08:20:08 2021 +0000 @@ -4,54 +4,42 @@ HEADER algorithm. HEADER HEADER Information about the pocket 2: -HEADER 0 - Pocket Score : 0.0437 -HEADER 1 - Drug Score : 0.0843 -HEADER 2 - Number of V. Vertices : 35 -HEADER 3 - Mean alpha-sphere radius : 4.9417 -HEADER 4 - Mean alpha-sphere SA : 0.5173 -HEADER 5 - Mean B-factor : 0.3317 -HEADER 6 - Hydrophobicity Score : 34.1818 -HEADER 7 - Polarity Score : 4 -HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 557.1453 +HEADER 0 - Pocket Score : 0.6121 +HEADER 1 - Drug Score : 0.0003 +HEADER 2 - Number of V. Vertices : 23 +HEADER 3 - Mean alpha-sphere radius : 1.7590 +HEADER 4 - Mean alpha-sphere SA : 0.3239 +HEADER 5 - Mean B-factor : 0.1741 +HEADER 6 - Hydrophobicity Score : 33.1667 +HEADER 7 - Polarity Score : 3 +HEADER 8 - Volume Score : 3.1667 +HEADER 9 - Real volume (approximation) : 1.6145 HEADER 10 - Charge Score : 0 -HEADER 11 - Local hydrophobic density Score : 15.0000 -HEADER 12 - Number of apolar alpha sphere : 16 -HEADER 13 - Proportion of apolar alpha sphere : 0.4571 -ATOM 1 O STP 2 15.143 -2.441 -4.373 0.00 4.87 -ATOM 2 O STP 2 13.315 -2.689 -5.008 0.00 5.31 -ATOM 3 O STP 2 15.522 -2.882 -5.276 0.00 5.08 -ATOM 4 C STP 2 15.995 -2.955 -4.856 0.00 4.82 -ATOM 5 O STP 2 13.095 -2.490 -4.004 0.00 5.03 -ATOM 6 C STP 2 13.183 -1.721 -5.144 0.00 4.48 -ATOM 7 O STP 2 12.781 -3.134 -5.440 0.00 5.47 -ATOM 8 O STP 2 12.861 -2.571 -3.836 0.00 4.99 -ATOM 9 O STP 2 12.884 -2.675 -2.474 0.00 4.53 -ATOM 10 O STP 2 12.590 -3.183 -5.255 0.00 5.41 -ATOM 11 O STP 2 13.360 -2.540 -2.472 0.00 4.44 -ATOM 12 O STP 2 13.700 -2.356 -3.546 0.00 4.77 -ATOM 13 C STP 2 15.868 -2.633 -3.988 0.00 4.59 -ATOM 14 C STP 2 15.151 -2.431 -4.329 0.00 4.85 -ATOM 15 C STP 2 14.118 -2.694 -7.846 0.00 5.29 -ATOM 16 O STP 2 13.022 -3.130 -6.128 0.00 5.74 -ATOM 17 O STP 2 15.554 -2.894 -5.340 0.00 5.08 -ATOM 18 C STP 2 16.099 -3.003 -5.155 0.00 4.86 -ATOM 19 O STP 2 14.105 -3.171 -6.160 0.00 5.44 -ATOM 20 O STP 2 15.257 -2.955 -5.446 0.00 5.12 -ATOM 21 O STP 2 15.188 -2.969 -5.479 0.00 5.13 -ATOM 22 O STP 2 15.213 -2.988 -5.463 0.00 5.11 -ATOM 23 C STP 2 15.550 -2.204 -8.230 0.00 4.87 -ATOM 24 C STP 2 14.802 -2.746 -7.776 0.00 5.21 -ATOM 25 C STP 2 14.991 -3.351 -8.348 0.00 4.52 -ATOM 26 C STP 2 16.789 -1.762 -7.588 0.00 4.46 -ATOM 27 C STP 2 15.635 -2.200 -8.169 0.00 4.85 -ATOM 28 C STP 2 17.600 -2.165 -6.557 0.00 4.14 -ATOM 29 C STP 2 16.541 -2.876 -5.796 0.00 4.72 -ATOM 30 C STP 2 16.721 -2.043 -6.937 0.00 4.51 -ATOM 31 O STP 2 16.042 -2.737 -6.112 0.00 4.93 -ATOM 32 O STP 2 15.126 -3.117 -7.369 0.00 4.96 -ATOM 33 C STP 2 15.094 -3.059 -7.417 0.00 5.00 -ATOM 34 O STP 2 14.998 -2.901 -7.258 0.00 5.19 -ATOM 35 C STP 2 14.975 -2.857 -7.412 0.00 5.19 +HEADER 11 - Local hydrophobic density Score : 0.0000 +HEADER 12 - Number of apolar alpha sphere : 1 +HEADER 13 - Proportion of apolar alpha sphere : 0.0435 +ATOM 1 O STP 2 17.955 -10.537 -4.347 0.00 1.99 +ATOM 2 O STP 2 17.960 -10.528 -4.354 0.00 1.99 +ATOM 3 O STP 2 19.277 -10.570 -5.672 0.00 1.83 +ATOM 4 O STP 2 19.338 -10.601 -4.559 0.00 2.01 +ATOM 5 C STP 2 19.848 -10.431 -6.443 0.00 1.59 +ATOM 6 O STP 2 19.347 -10.649 -5.895 0.00 1.85 +ATOM 7 O STP 2 18.746 -9.722 -6.457 0.00 1.40 +ATOM 8 O STP 2 19.153 -10.558 -5.862 0.00 1.83 +ATOM 9 O STP 2 17.080 -11.566 -5.016 0.00 1.50 +ATOM 10 O STP 2 17.675 -10.493 -5.103 0.00 1.84 +ATOM 11 O STP 2 17.679 -10.469 -6.073 0.00 1.95 +ATOM 12 O STP 2 17.441 -10.922 -4.644 0.00 1.74 +ATOM 13 O STP 2 17.230 -11.067 -4.458 0.00 1.67 +ATOM 14 O STP 2 17.131 -11.474 -4.929 0.00 1.52 +ATOM 15 O STP 2 19.921 -11.196 -4.236 0.00 2.15 +ATOM 16 O STP 2 17.328 -9.376 -4.902 0.00 1.41 +ATOM 17 O STP 2 17.256 -9.863 -5.605 0.00 1.66 +ATOM 18 O STP 2 17.667 -10.452 -6.086 0.00 1.95 +ATOM 19 O STP 2 17.535 -9.883 -6.475 0.00 1.84 +ATOM 20 O STP 2 17.314 -9.938 -5.917 0.00 1.74 +ATOM 21 O STP 2 17.662 -10.499 -6.098 0.00 1.94 +ATOM 22 O STP 2 16.737 -9.546 -5.775 0.00 1.53 +ATOM 23 O STP 2 16.765 -9.569 -5.773 0.00 1.53 TER END