Mercurial > repos > bgruening > openbabel_remove_protonation_state

comparison test-data/ob_prepare_ligands2.pdbqt @ 8:adc3b24c083f draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
author bgruening
date Fri, 10 May 2019 08:19:15 -0400
parents
children bf4e668b6690
comparison
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7:00263ca6ffb8 8:adc3b24c083f
1 REMARK Name =
2 REMARK 6 active torsions:
3 REMARK status: ('A' for Active; 'I' for Inactive)
4 REMARK 1 A between atoms: C_1 and O_2
5 REMARK 2 A between atoms: O_2 and C_3
6 REMARK 3 A between atoms: C_4 and N_34
7 REMARK 4 A between atoms: C_8 and C_9
8 REMARK 5 A between atoms: N_34 and C_35
9 REMARK 6 A between atoms: C_36 and C_38
10 REMARK x y z vdW Elec q Type
11 REMARK _______ _______ _______ _____ _____ ______ ____
12 ROOT
13 ATOM 1 C UNL 1 -2.650 2.250 0.000 0.00 0.00 +0.191 C
14 ATOM 2 C UNL 1 -1.830 0.930 0.000 0.00 0.00 +0.174 C
15 ATOM 3 N UNL 1 -0.980 -0.780 0.000 0.00 0.00 -0.307 N
16 ATOM 4 C UNL 1 0.240 -1.440 0.000 0.00 0.00 +0.077 A
17 ATOM 5 C UNL 1 0.240 -2.770 0.000 0.00 0.00 +0.015 A
18 ATOM 6 C UNL 1 1.430 -3.470 0.000 0.00 0.00 -0.008 A
19 ATOM 7 C UNL 1 2.660 -2.750 0.000 0.00 0.00 +0.052 A
20 ATOM 8 C UNL 1 2.680 -1.460 0.000 0.00 0.00 +0.022 A
21 ATOM 9 C UNL 1 3.790 0.560 0.000 0.00 0.00 +0.008 A
22 ATOM 10 C UNL 1 2.640 1.240 0.000 0.00 0.00 +0.052 A
23 ATOM 11 N UNL 1 1.490 0.540 0.000 0.00 0.00 -0.311 N
24 ATOM 12 C UNL 1 0.500 2.180 0.000 0.00 0.00 +0.224 C
25 ATOM 13 C UNL 1 -0.240 3.520 0.000 0.00 0.00 +0.080 C
26 ATOM 14 C UNL 1 2.640 2.590 0.000 0.00 0.00 +0.026 A
27 ATOM 15 C UNL 1 3.810 3.290 0.000 0.00 0.00 +0.002 A
28 ATOM 16 C UNL 1 4.960 2.630 0.000 0.00 0.00 +0.001 A
29 ATOM 17 C UNL 1 4.960 1.280 0.000 0.00 0.00 +0.010 A
30 ATOM 18 C UNL 1 3.850 -3.630 0.000 0.00 0.00 +0.245 C
31 ATOM 19 O UNL 1 4.997 -3.278 0.000 0.00 0.00 -0.270 OA
32 ATOM 20 N UNL 1 3.260 -5.080 0.000 0.00 0.00 -0.307 N
33 ATOM 21 H UNL 1 3.779 -5.916 0.000 0.00 0.00 +0.149 HD
34 ATOM 22 C UNL 1 1.760 -4.970 0.000 0.00 0.00 +0.141 C
35 ATOM 23 C UNL 1 -2.130 -2.790 0.000 0.00 0.00 +0.008 A
36 ATOM 24 C UNL 1 -3.340 -3.470 0.000 0.00 0.00 +0.010 A
37 ATOM 25 C UNL 1 -4.580 -2.770 0.000 0.00 0.00 +0.001 A
38 ATOM 26 C UNL 1 -4.550 -1.480 0.000 0.00 0.00 +0.002 A
39 ATOM 27 C UNL 1 -3.320 -0.760 0.000 0.00 0.00 +0.026 A
40 ATOM 28 C UNL 1 1.450 -0.760 0.000 0.00 0.00 +0.077 A
41 ATOM 29 C UNL 1 -2.130 -1.460 0.000 0.00 0.00 +0.053 A
42 ATOM 30 C UNL 1 -3.030 0.930 0.000 0.00 0.00 +0.069 C
43 ATOM 31 O UNL 1 -1.060 2.180 0.000 0.00 0.00 -0.328 OA
44 ATOM 32 C UNL 1 -1.810 3.500 0.000 0.00 0.00 +0.114 C
45 ENDROOT
46 BRANCH 32 33
47 ATOM 33 N UNL 1 -2.551 4.803 0.000 0.00 0.00 -0.295 N
48 ATOM 34 C UNL 1 -4.052 4.814 0.000 0.00 0.00 +0.247 C
49 ATOM 35 O UNL 1 -4.659 3.778 0.000 0.00 0.00 -0.270 OA
50 ATOM 36 C UNL 1 -1.944 5.838 0.000 0.00 0.00 +0.132 C
51 BRANCH 34 37
52 ATOM 37 C UNL 1 -4.794 6.118 0.000 0.00 0.00 +0.037 A
53 ATOM 38 C UNL 1 -4.033 7.411 0.000 0.00 0.00 +0.013 A
54 ATOM 39 C UNL 1 -4.772 8.716 0.000 0.00 0.00 +0.001 A
55 ATOM 40 C UNL 1 -6.272 8.729 0.000 0.00 0.00 +0.000 A
56 ATOM 41 C UNL 1 -7.033 7.436 0.000 0.00 0.00 +0.001 A
57 ATOM 42 C UNL 1 -6.294 6.131 0.000 0.00 0.00 +0.013 A
58 ENDBRANCH 34 37
59 ENDBRANCH 32 33
60 BRANCH 1 44
61 ATOM 43 C UNL 1 -4.720 3.343 0.000 0.00 0.00 +0.194 C
62 ATOM 44 O UNL 1 -4.147 2.289 0.000 0.00 0.00 -0.373 OA
63 ENDBRANCH 1 44
64 TORSDOF 3