Mercurial > repos > bgruening > openbabel_remove_protonation_state
diff test-data/ob_prepare_ligands2.pdbqt @ 12:bf4e668b6690 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 08:41:46 -0400 |
| parents | adc3b24c083f |
| children |
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--- a/test-data/ob_prepare_ligands2.pdbqt Thu Apr 09 10:11:55 2020 -0400 +++ b/test-data/ob_prepare_ligands2.pdbqt Tue Jul 28 08:41:46 2020 -0400 @@ -10,55 +10,55 @@ REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT -ATOM 1 C UNL 1 -2.650 2.250 0.000 0.00 0.00 +0.191 C -ATOM 2 C UNL 1 -1.830 0.930 0.000 0.00 0.00 +0.174 C -ATOM 3 N UNL 1 -0.980 -0.780 0.000 0.00 0.00 -0.307 N -ATOM 4 C UNL 1 0.240 -1.440 0.000 0.00 0.00 +0.077 A -ATOM 5 C UNL 1 0.240 -2.770 0.000 0.00 0.00 +0.015 A -ATOM 6 C UNL 1 1.430 -3.470 0.000 0.00 0.00 -0.008 A -ATOM 7 C UNL 1 2.660 -2.750 0.000 0.00 0.00 +0.052 A -ATOM 8 C UNL 1 2.680 -1.460 0.000 0.00 0.00 +0.022 A -ATOM 9 C UNL 1 3.790 0.560 0.000 0.00 0.00 +0.008 A -ATOM 10 C UNL 1 2.640 1.240 0.000 0.00 0.00 +0.052 A -ATOM 11 N UNL 1 1.490 0.540 0.000 0.00 0.00 -0.311 N -ATOM 12 C UNL 1 0.500 2.180 0.000 0.00 0.00 +0.224 C -ATOM 13 C UNL 1 -0.240 3.520 0.000 0.00 0.00 +0.080 C -ATOM 14 C UNL 1 2.640 2.590 0.000 0.00 0.00 +0.026 A -ATOM 15 C UNL 1 3.810 3.290 0.000 0.00 0.00 +0.002 A -ATOM 16 C UNL 1 4.960 2.630 0.000 0.00 0.00 +0.001 A -ATOM 17 C UNL 1 4.960 1.280 0.000 0.00 0.00 +0.010 A -ATOM 18 C UNL 1 3.850 -3.630 0.000 0.00 0.00 +0.245 C -ATOM 19 O UNL 1 4.997 -3.278 0.000 0.00 0.00 -0.270 OA -ATOM 20 N UNL 1 3.260 -5.080 0.000 0.00 0.00 -0.307 N -ATOM 21 H UNL 1 3.779 -5.916 0.000 0.00 0.00 +0.149 HD -ATOM 22 C UNL 1 1.760 -4.970 0.000 0.00 0.00 +0.141 C -ATOM 23 C UNL 1 -2.130 -2.790 0.000 0.00 0.00 +0.008 A -ATOM 24 C UNL 1 -3.340 -3.470 0.000 0.00 0.00 +0.010 A -ATOM 25 C UNL 1 -4.580 -2.770 0.000 0.00 0.00 +0.001 A -ATOM 26 C UNL 1 -4.550 -1.480 0.000 0.00 0.00 +0.002 A -ATOM 27 C UNL 1 -3.320 -0.760 0.000 0.00 0.00 +0.026 A -ATOM 28 C UNL 1 1.450 -0.760 0.000 0.00 0.00 +0.077 A -ATOM 29 C UNL 1 -2.130 -1.460 0.000 0.00 0.00 +0.053 A -ATOM 30 C UNL 1 -3.030 0.930 0.000 0.00 0.00 +0.069 C -ATOM 31 O UNL 1 -1.060 2.180 0.000 0.00 0.00 -0.328 OA -ATOM 32 C UNL 1 -1.810 3.500 0.000 0.00 0.00 +0.114 C +ATOM 1 C UNL 1 -2.650 2.250 0.000 0.00 0.00 +0.000 C +ATOM 2 C UNL 1 -1.810 3.500 0.000 0.00 0.00 +0.000 C +ATOM 3 C UNL 1 -0.240 3.520 0.000 0.00 0.00 +0.000 C +ATOM 4 C UNL 1 0.500 2.180 0.000 0.00 0.00 +0.000 C +ATOM 5 O UNL 1 -1.060 2.180 0.000 0.00 0.00 +0.000 OA +ATOM 6 C UNL 1 -1.830 0.930 0.000 0.00 0.00 +0.000 C +ATOM 7 C UNL 1 -3.030 0.930 0.000 0.00 0.00 +0.000 C +ATOM 8 N UNL 1 -0.980 -0.780 0.000 0.00 0.00 +0.000 N +ATOM 9 C UNL 1 -2.130 -1.460 0.000 0.00 0.00 +0.000 A +ATOM 10 C UNL 1 -3.320 -0.760 0.000 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 -4.550 -1.480 0.000 0.00 0.00 +0.000 A +ATOM 12 C UNL 1 -4.580 -2.770 0.000 0.00 0.00 +0.000 A +ATOM 13 C UNL 1 -3.340 -3.470 0.000 0.00 0.00 +0.000 A +ATOM 14 C UNL 1 -2.130 -2.790 0.000 0.00 0.00 +0.000 A +ATOM 15 C UNL 1 0.240 -2.770 0.000 0.00 0.00 +0.000 A +ATOM 16 C UNL 1 1.430 -3.470 0.000 0.00 0.00 +0.000 A +ATOM 17 C UNL 1 1.760 -4.970 0.000 0.00 0.00 +0.000 C +ATOM 18 N UNL 1 3.260 -5.080 0.000 0.00 0.00 +0.000 N +ATOM 19 C UNL 1 3.850 -3.630 0.000 0.00 0.00 +0.000 C +ATOM 20 O UNL 1 4.997 -3.278 0.000 0.00 0.00 +0.000 OA +ATOM 21 C UNL 1 2.660 -2.750 0.000 0.00 0.00 +0.000 A +ATOM 22 C UNL 1 2.680 -1.460 0.000 0.00 0.00 +0.000 A +ATOM 23 C UNL 1 3.790 0.560 0.000 0.00 0.00 +0.000 A +ATOM 24 C UNL 1 4.960 1.280 0.000 0.00 0.00 +0.000 A +ATOM 25 C UNL 1 4.960 2.630 0.000 0.00 0.00 +0.000 A +ATOM 26 C UNL 1 3.810 3.290 0.000 0.00 0.00 +0.000 A +ATOM 27 C UNL 1 2.640 2.590 0.000 0.00 0.00 +0.000 A +ATOM 28 C UNL 1 2.640 1.240 0.000 0.00 0.00 +0.000 A +ATOM 29 N UNL 1 1.490 0.540 0.000 0.00 0.00 +0.000 N +ATOM 30 C UNL 1 1.450 -0.760 0.000 0.00 0.00 +0.000 A +ATOM 31 C UNL 1 0.240 -1.440 0.000 0.00 0.00 +0.000 A +ATOM 32 H UNL 1 3.779 -5.916 0.000 0.00 0.00 +0.000 HD ENDROOT -BRANCH 32 33 -ATOM 33 N UNL 1 -2.551 4.803 0.000 0.00 0.00 -0.295 N -ATOM 34 C UNL 1 -4.052 4.814 0.000 0.00 0.00 +0.247 C -ATOM 35 O UNL 1 -4.659 3.778 0.000 0.00 0.00 -0.270 OA -ATOM 36 C UNL 1 -1.944 5.838 0.000 0.00 0.00 +0.132 C -BRANCH 34 37 -ATOM 37 C UNL 1 -4.794 6.118 0.000 0.00 0.00 +0.037 A -ATOM 38 C UNL 1 -4.033 7.411 0.000 0.00 0.00 +0.013 A -ATOM 39 C UNL 1 -4.772 8.716 0.000 0.00 0.00 +0.001 A +BRANCH 2 33 +ATOM 33 N UNL 1 -2.551 4.803 0.000 0.00 0.00 +0.000 N +ATOM 34 C UNL 1 -1.944 5.838 0.000 0.00 0.00 +0.000 C +ATOM 35 C UNL 1 -4.052 4.814 0.000 0.00 0.00 +0.000 C +ATOM 36 O UNL 1 -4.659 3.778 0.000 0.00 0.00 +0.000 OA +BRANCH 35 37 +ATOM 37 C UNL 1 -4.794 6.118 0.000 0.00 0.00 +0.000 A +ATOM 38 C UNL 1 -6.294 6.131 0.000 0.00 0.00 +0.000 A +ATOM 39 C UNL 1 -7.033 7.436 0.000 0.00 0.00 +0.000 A ATOM 40 C UNL 1 -6.272 8.729 0.000 0.00 0.00 +0.000 A -ATOM 41 C UNL 1 -7.033 7.436 0.000 0.00 0.00 +0.001 A -ATOM 42 C UNL 1 -6.294 6.131 0.000 0.00 0.00 +0.013 A -ENDBRANCH 34 37 -ENDBRANCH 32 33 +ATOM 41 C UNL 1 -4.772 8.716 0.000 0.00 0.00 +0.000 A +ATOM 42 C UNL 1 -4.033 7.411 0.000 0.00 0.00 +0.000 A +ENDBRANCH 35 37 +ENDBRANCH 2 33 BRANCH 1 44 -ATOM 43 C UNL 1 -4.720 3.343 0.000 0.00 0.00 +0.194 C -ATOM 44 O UNL 1 -4.147 2.289 0.000 0.00 0.00 -0.373 OA +ATOM 43 C UNL 1 -4.720 3.343 0.000 0.00 0.00 +0.000 C +ATOM 44 O UNL 1 -4.147 2.289 0.000 0.00 0.00 +0.000 OA ENDBRANCH 1 44 TORSDOF 3