Mercurial > repos > bgruening > openbabel_remove_protonation_state

annotate test-data/ob_prepare_ligands2.pdbqt @ 11:5dc2a6cd6da1 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit cda909c5e0b88fa3d12abe43fc72b8dd0729417a"
author bgruening
date Thu, 09 Apr 2020 10:11:55 -0400
parents adc3b24c083f
children bf4e668b6690
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
8
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
1 REMARK Name =
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
2 REMARK 6 active torsions:
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
3 REMARK status: ('A' for Active; 'I' for Inactive)
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
4 REMARK 1 A between atoms: C_1 and O_2
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
5 REMARK 2 A between atoms: O_2 and C_3
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
6 REMARK 3 A between atoms: C_4 and N_34
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
7 REMARK 4 A between atoms: C_8 and C_9
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
8 REMARK 5 A between atoms: N_34 and C_35
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
9 REMARK 6 A between atoms: C_36 and C_38
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
10 REMARK x y z vdW Elec q Type
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
11 REMARK _______ _______ _______ _____ _____ ______ ____
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
12 ROOT
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
13 ATOM 1 C UNL 1 -2.650 2.250 0.000 0.00 0.00 +0.191 C
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
14 ATOM 2 C UNL 1 -1.830 0.930 0.000 0.00 0.00 +0.174 C
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
15 ATOM 3 N UNL 1 -0.980 -0.780 0.000 0.00 0.00 -0.307 N
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
16 ATOM 4 C UNL 1 0.240 -1.440 0.000 0.00 0.00 +0.077 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
17 ATOM 5 C UNL 1 0.240 -2.770 0.000 0.00 0.00 +0.015 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
18 ATOM 6 C UNL 1 1.430 -3.470 0.000 0.00 0.00 -0.008 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
19 ATOM 7 C UNL 1 2.660 -2.750 0.000 0.00 0.00 +0.052 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
20 ATOM 8 C UNL 1 2.680 -1.460 0.000 0.00 0.00 +0.022 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
21 ATOM 9 C UNL 1 3.790 0.560 0.000 0.00 0.00 +0.008 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
22 ATOM 10 C UNL 1 2.640 1.240 0.000 0.00 0.00 +0.052 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
23 ATOM 11 N UNL 1 1.490 0.540 0.000 0.00 0.00 -0.311 N
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
24 ATOM 12 C UNL 1 0.500 2.180 0.000 0.00 0.00 +0.224 C
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
25 ATOM 13 C UNL 1 -0.240 3.520 0.000 0.00 0.00 +0.080 C
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
26 ATOM 14 C UNL 1 2.640 2.590 0.000 0.00 0.00 +0.026 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
27 ATOM 15 C UNL 1 3.810 3.290 0.000 0.00 0.00 +0.002 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
28 ATOM 16 C UNL 1 4.960 2.630 0.000 0.00 0.00 +0.001 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
29 ATOM 17 C UNL 1 4.960 1.280 0.000 0.00 0.00 +0.010 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
30 ATOM 18 C UNL 1 3.850 -3.630 0.000 0.00 0.00 +0.245 C
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
31 ATOM 19 O UNL 1 4.997 -3.278 0.000 0.00 0.00 -0.270 OA
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
32 ATOM 20 N UNL 1 3.260 -5.080 0.000 0.00 0.00 -0.307 N
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
33 ATOM 21 H UNL 1 3.779 -5.916 0.000 0.00 0.00 +0.149 HD
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
34 ATOM 22 C UNL 1 1.760 -4.970 0.000 0.00 0.00 +0.141 C
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
35 ATOM 23 C UNL 1 -2.130 -2.790 0.000 0.00 0.00 +0.008 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
36 ATOM 24 C UNL 1 -3.340 -3.470 0.000 0.00 0.00 +0.010 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
37 ATOM 25 C UNL 1 -4.580 -2.770 0.000 0.00 0.00 +0.001 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
38 ATOM 26 C UNL 1 -4.550 -1.480 0.000 0.00 0.00 +0.002 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
39 ATOM 27 C UNL 1 -3.320 -0.760 0.000 0.00 0.00 +0.026 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
40 ATOM 28 C UNL 1 1.450 -0.760 0.000 0.00 0.00 +0.077 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
41 ATOM 29 C UNL 1 -2.130 -1.460 0.000 0.00 0.00 +0.053 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
42 ATOM 30 C UNL 1 -3.030 0.930 0.000 0.00 0.00 +0.069 C
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
43 ATOM 31 O UNL 1 -1.060 2.180 0.000 0.00 0.00 -0.328 OA
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
44 ATOM 32 C UNL 1 -1.810 3.500 0.000 0.00 0.00 +0.114 C
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
45 ENDROOT
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
46 BRANCH 32 33
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
47 ATOM 33 N UNL 1 -2.551 4.803 0.000 0.00 0.00 -0.295 N
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
48 ATOM 34 C UNL 1 -4.052 4.814 0.000 0.00 0.00 +0.247 C
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
49 ATOM 35 O UNL 1 -4.659 3.778 0.000 0.00 0.00 -0.270 OA
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
50 ATOM 36 C UNL 1 -1.944 5.838 0.000 0.00 0.00 +0.132 C
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
51 BRANCH 34 37
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
52 ATOM 37 C UNL 1 -4.794 6.118 0.000 0.00 0.00 +0.037 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
53 ATOM 38 C UNL 1 -4.033 7.411 0.000 0.00 0.00 +0.013 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
54 ATOM 39 C UNL 1 -4.772 8.716 0.000 0.00 0.00 +0.001 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
55 ATOM 40 C UNL 1 -6.272 8.729 0.000 0.00 0.00 +0.000 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
56 ATOM 41 C UNL 1 -7.033 7.436 0.000 0.00 0.00 +0.001 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
57 ATOM 42 C UNL 1 -6.294 6.131 0.000 0.00 0.00 +0.013 A
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
58 ENDBRANCH 34 37
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
59 ENDBRANCH 32 33
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
60 BRANCH 1 44
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
61 ATOM 43 C UNL 1 -4.720 3.343 0.000 0.00 0.00 +0.194 C
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
62 ATOM 44 O UNL 1 -4.147 2.289 0.000 0.00 0.00 -0.373 OA
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
63 ENDBRANCH 1 44
adc3b24c083f planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
bgruening
parents:
diff changeset
64 TORSDOF 3